Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7688. 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 14-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_bis_ cyclohexane\bis_cyclohexene_IRC_attempt1.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,recorrect=never,calcall) pm6 geom=connectivity in tegral=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 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=3,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1,131=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=3,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.49978 -1.43684 -0.66826 C 2.72508 -0.51416 -0.9808 C 2.54208 0.96899 -0.57905 C 1.96399 1.19923 0.85602 C 0.83454 0.24375 0.92399 C 1.20477 -1.13363 0.76471 H 3.51329 1.48755 -0.65853 H 3.61146 -0.92138 -0.45969 H 2.94175 -0.57031 -2.06196 H 0.66193 -1.19217 -1.34626 H 1.75656 -2.49384 -0.84277 H 2.73426 0.98568 1.62001 H 1.66094 2.25066 0.98846 H 1.77892 -1.65647 1.51458 H 1.86163 1.4532 -1.30502 C -2.29691 -1.31964 0.00315 C -1.10712 -0.92671 0.82305 C -0.52894 0.34026 0.65187 C -1.28272 1.51519 0.11897 C -2.35664 1.0633 -0.88529 C -3.18338 -0.10704 -0.33267 H -0.85034 -1.59477 1.63805 H -1.93709 -1.795 -0.93497 H -2.9004 -2.09148 0.51824 H -1.75454 2.05534 0.96595 H -0.59577 2.23917 -0.36013 H -3.02001 1.9111 -1.13497 H -1.86936 0.75983 -1.83196 H -3.72092 0.21662 0.57964 H -3.9596 -0.40002 -1.06271 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 1.499781 -1.436835 -0.668262 2 6 0 2.725079 -0.514159 -0.980802 3 6 0 2.542078 0.968994 -0.579050 4 6 0 1.963994 1.199234 0.856018 5 6 0 0.834541 0.243746 0.923993 6 6 0 1.204769 -1.133625 0.764705 7 1 0 3.513290 1.487551 -0.658527 8 1 0 3.611464 -0.921379 -0.459690 9 1 0 2.941749 -0.570308 -2.061964 10 1 0 0.661931 -1.192172 -1.346259 11 1 0 1.756562 -2.493838 -0.842767 12 1 0 2.734258 0.985684 1.620012 13 1 0 1.660942 2.250662 0.988459 14 1 0 1.778915 -1.656472 1.514576 15 1 0 1.861625 1.453197 -1.305024 16 6 0 -2.296910 -1.319637 0.003148 17 6 0 -1.107116 -0.926706 0.823046 18 6 0 -0.528935 0.340260 0.651870 19 6 0 -1.282715 1.515191 0.118972 20 6 0 -2.356636 1.063297 -0.885291 21 6 0 -3.183382 -0.107044 -0.332672 22 1 0 -0.850337 -1.594768 1.638046 23 1 0 -1.937085 -1.794996 -0.934970 24 1 0 -2.900399 -2.091482 0.518237 25 1 0 -1.754539 2.055338 0.965946 26 1 0 -0.595769 2.239169 -0.360129 27 1 0 -3.020015 1.911095 -1.134972 28 1 0 -1.869361 0.759827 -1.831962 29 1 0 -3.720923 0.216624 0.579641 30 1 0 -3.959602 -0.400023 -1.062710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.565365 0.000000 3 C 2.623424 1.547461 0.000000 4 C 3.080225 2.624666 1.564165 0.000000 5 C 2.408770 2.788691 2.387636 1.480960 0.000000 6 C 1.494109 2.396221 2.831092 2.454993 1.435128 7 H 3.550542 2.175312 1.103844 2.185702 3.350689 8 H 2.183667 1.105922 2.175165 2.990359 3.314121 9 H 2.184616 1.104088 2.174447 3.549916 3.744189 10 H 1.105230 2.202235 2.965502 3.502030 2.691784 11 H 1.101655 2.208214 3.560588 4.070341 3.386138 12 H 3.553692 3.002307 2.207507 1.105711 2.154957 13 H 4.045779 3.557332 2.208202 1.102217 2.171360 14 H 2.211547 2.902932 3.443655 2.936496 2.202603 15 H 2.981389 2.172824 1.106574 2.178320 2.736090 16 C 3.857381 5.180475 5.384477 5.022689 3.619131 17 C 3.046333 4.255559 4.344671 3.735294 2.269401 18 C 3.002749 3.739553 3.367728 2.644656 1.393712 19 C 4.132370 4.624952 3.926144 3.344276 2.597577 20 C 4.601056 5.321778 4.909183 4.660309 3.758827 21 C 4.879855 5.957829 5.830905 5.441951 4.224449 22 H 3.296522 4.561763 4.795505 4.042088 2.593997 23 H 3.465755 4.835123 5.275341 5.233686 3.910770 24 H 4.604121 6.031672 6.339646 5.882621 4.423540 25 H 5.045444 5.518978 4.693407 3.817393 3.160215 26 H 4.242556 4.358220 3.392249 3.018752 2.770644 27 H 5.644024 6.237927 5.668640 5.413976 4.677285 28 H 4.186961 4.843180 4.590679 4.702438 3.895217 29 H 5.616666 6.672329 6.413564 5.775828 4.568541 30 H 5.570945 6.686157 6.661830 6.428696 5.229267 6 7 8 9 10 6 C 0.000000 7 H 3.771660 0.000000 8 H 2.708574 2.419115 0.000000 9 H 3.365187 2.555597 1.771737 0.000000 10 H 2.180429 3.972926 3.091776 2.469113 0.000000 11 H 2.176837 4.355628 2.461714 2.567309 1.773712 12 H 2.749974 2.459777 2.954918 4.002638 4.223311 13 H 3.422215 2.593471 3.995437 4.347806 4.278088 14 H 1.079499 4.197060 2.792190 3.914534 3.106059 15 H 3.377408 1.774017 3.068410 2.415409 2.904986 16 C 3.588360 6.486643 5.939841 5.680645 3.254518 17 C 2.321859 5.419580 4.889830 4.984336 2.811740 18 C 2.278332 4.401477 4.468803 4.498853 2.785503 19 C 3.690633 4.858697 5.497701 5.191520 3.641204 20 C 4.498062 5.889605 6.303832 5.667990 3.796232 21 C 4.638316 6.891613 6.844648 6.381402 4.122050 22 H 2.280096 5.815168 4.976105 5.396249 3.369735 23 H 3.632844 6.368526 5.636976 5.154900 2.699526 24 H 4.222634 7.438391 6.688037 6.565219 4.120109 25 H 4.355168 5.541779 6.299783 6.173927 4.661753 26 H 3.985339 4.187880 5.263059 4.827363 3.785282 27 H 5.543275 6.564333 7.242612 6.523749 4.819921 28 H 4.447259 5.556929 5.894831 4.996893 3.233210 29 H 5.110760 7.448634 7.492607 7.210308 4.990311 30 H 5.527056 7.718187 7.612916 6.975396 4.697496 11 12 13 14 15 11 H 0.000000 12 H 4.373585 0.000000 13 H 5.086532 1.775116 0.000000 14 H 2.501749 2.811545 3.944162 0.000000 15 H 3.975400 3.088024 2.436450 4.198455 0.000000 16 C 4.304063 5.765536 5.420559 4.360071 5.166559 17 C 3.664899 4.364464 4.217247 3.056133 4.359592 18 C 3.935676 3.464434 2.925490 3.171336 3.283723 19 C 5.121959 4.320830 3.156270 4.623931 3.452315 20 C 5.438144 5.674484 4.589304 5.500844 4.256985 21 C 5.509994 6.326570 5.547219 5.517014 5.369536 22 H 3.709270 4.416829 4.638515 2.632873 5.030556 23 H 3.760307 6.006793 5.745670 4.452878 5.011776 24 H 4.868419 6.514002 6.315153 4.803947 6.210145 25 H 6.024473 4.660607 3.421136 5.154011 4.312368 26 H 5.307330 4.072010 2.628986 4.932511 2.747611 27 H 6.504191 6.446548 5.151274 6.540441 4.906016 28 H 4.971133 5.758511 4.758193 5.508878 3.831277 29 H 6.274766 6.583554 5.767921 5.884795 6.020458 30 H 6.091549 7.343360 6.544000 6.414955 6.113904 16 17 18 19 20 16 C 0.000000 17 C 1.497410 0.000000 18 C 2.510345 1.403138 0.000000 19 C 3.013015 2.547433 1.494198 0.000000 20 C 2.543868 2.905138 2.495223 1.538200 0.000000 21 C 1.539152 2.513645 2.866268 2.539323 1.535772 22 H 2.200264 1.084651 2.195490 3.488034 3.962509 23 H 1.111533 2.129177 3.010028 3.535015 2.889348 24 H 1.106915 2.159971 3.399275 3.972959 3.495454 25 H 3.551282 3.054859 2.131253 1.109839 2.184890 26 H 3.961181 3.418208 2.152781 1.107058 2.181541 27 H 3.500832 3.942858 3.444678 2.178836 1.105067 28 H 2.806171 3.236430 2.853454 2.172757 1.107121 29 H 2.172615 2.863291 3.195198 2.800598 2.173513 30 H 2.178598 3.459790 3.906057 3.497162 2.177678 21 22 23 24 25 21 C 0.000000 22 H 3.397080 0.000000 23 H 2.182934 2.800272 0.000000 24 H 2.177641 2.388190 1.768527 0.000000 25 H 2.898948 3.820023 4.297892 4.325454 0.000000 26 H 3.493023 4.330887 4.289995 4.983712 1.770598 27 H 2.177902 4.968723 3.866245 4.332209 2.456846 28 H 2.173934 4.315493 2.708561 3.836201 3.085421 29 H 1.107261 3.555506 3.085894 2.450384 2.719700 30 H 1.105129 4.288243 2.460252 2.546044 3.873828 26 27 28 29 30 26 H 0.000000 27 H 2.566122 0.000000 28 H 2.444746 1.770655 0.000000 29 H 3.839329 2.510458 3.088556 0.000000 30 H 4.332935 2.495859 2.511197 1.770463 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7440845 0.6596915 0.5866959 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.834175349305 -2.715224648145 -1.262832165014 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 5.149653000478 -0.971619698758 -1.853447170587 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 4.803831228434 1.831133284409 -1.094245917247 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 3.711410786631 2.266223829245 1.617639584821 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 1.577053936665 0.460613185986 1.746093718703 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 2.276683463391 -2.142240787392 1.445083022448 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 H7 Shell 7 S 6 bf 25 - 25 6.639155925406 2.811063998700 -1.244435681111 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 6.824677898776 -1.741153974592 -0.868688206026 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 5.559099961690 -1.077725931394 -3.896547255869 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 1.250868308867 -2.252878583295 -2.544060813932 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 29 - 29 3.319421115434 -4.712670839783 -1.592598823834 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 5.166998796652 1.862672813567 3.061379011988 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 3.138725502607 4.253134797693 1.867916803586 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 3.361662163682 -3.130278426793 2.862133847441 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 H15 Shell 15 S 6 bf 33 - 33 3.517961412133 2.746144347131 -2.466137956843 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 C16 Shell 16 SP 6 bf 34 - 37 -4.340530851886 -2.493752524823 0.005948857866 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 C17 Shell 17 SP 6 bf 38 - 41 -2.092146037336 -1.751220545702 1.555331534767 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 C18 Shell 18 SP 6 bf 42 - 45 -0.999542292098 0.642998213976 1.231855774244 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 C19 Shell 19 SP 6 bf 46 - 49 -2.423980056544 2.863296029013 0.224824497482 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 C20 Shell 20 SP 6 bf 50 - 53 -4.453396634899 2.009340127919 -1.672957537908 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 C21 Shell 21 SP 6 bf 54 - 57 -6.015720156358 -0.202283844169 -0.628658972079 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 58 - 58 -1.606904050660 -3.013674765490 3.095458333069 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 59 - 59 -3.660560146121 -3.392050849625 -1.766837242464 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 H24 Shell 24 S 6 bf 60 - 60 -5.480959786095 -3.952328191860 0.979326001928 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 H25 Shell 25 S 6 bf 61 - 61 -3.315598199467 3.884025930513 1.825373399156 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 H26 Shell 26 S 6 bf 62 - 62 -1.125840248463 4.231416175247 -0.680545182510 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 H27 Shell 27 S 6 bf 63 - 63 -5.707001267207 3.611446163927 -2.144786248493 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 H28 Shell 28 S 6 bf 64 - 64 -3.532580333497 1.435864938372 -3.461906465853 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 H29 Shell 29 S 6 bf 65 - 65 -7.031525431555 0.409360033810 1.095362745392 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 H30 Shell 30 S 6 bf 66 - 66 -7.482563375226 -0.755933916855 -2.008230858679 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 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.0387701300 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.879297128305E-01 A.U. after 18 cycles NFock= 17 Conv=0.37D-08 -V/T= 1.0020 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.90D-03 Max=1.04D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.65D-03 Max=3.55D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=3.07D-04 Max=4.85D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=7.82D-05 Max=1.29D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.67D-05 Max=2.58D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=3.39D-06 Max=6.03D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=7.67D-07 Max=1.43D-05 NDo= 93 LinEq1: Iter= 7 NonCon= 87 RMS=1.70D-07 Max=2.55D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 33 RMS=3.02D-08 Max=3.16D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=5.17D-09 Max=4.13D-08 NDo= 93 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. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.09808 -1.06133 -0.98115 -0.96130 -0.93614 Alpha occ. eigenvalues -- -0.88308 -0.80710 -0.77379 -0.73924 -0.72879 Alpha occ. eigenvalues -- -0.69306 -0.63135 -0.59905 -0.55737 -0.55075 Alpha occ. eigenvalues -- -0.54769 -0.52773 -0.52323 -0.51192 -0.49957 Alpha occ. eigenvalues -- -0.48684 -0.47376 -0.46592 -0.45780 -0.44983 Alpha occ. eigenvalues -- -0.43467 -0.42360 -0.41683 -0.41389 -0.40598 Alpha occ. eigenvalues -- -0.39704 -0.33043 -0.27334 Alpha virt. eigenvalues -- 0.00434 0.06331 0.15020 0.15318 0.15413 Alpha virt. eigenvalues -- 0.15676 0.16014 0.16810 0.17415 0.17803 Alpha virt. eigenvalues -- 0.18595 0.18789 0.19994 0.20516 0.21202 Alpha virt. eigenvalues -- 0.21504 0.21546 0.21897 0.22140 0.22470 Alpha virt. eigenvalues -- 0.22569 0.22866 0.23040 0.23794 0.23827 Alpha virt. eigenvalues -- 0.24021 0.24121 0.24208 0.24288 0.24345 Alpha virt. eigenvalues -- 0.24365 0.25115 0.25358 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.09808 -1.06133 -0.98115 -0.96130 -0.93614 1 1 C 1S 0.25986 -0.20301 -0.07910 -0.31484 -0.34348 2 1PX 0.00493 -0.03778 -0.08675 -0.01942 -0.02896 3 1PY 0.06714 -0.04939 -0.02315 0.00191 0.00657 4 1PZ 0.05610 -0.02806 0.06141 -0.01531 -0.00253 5 2 C 1S 0.23034 -0.23980 -0.30236 -0.17485 -0.17414 6 1PX -0.05531 0.03803 -0.00637 0.04432 0.05209 7 1PY 0.01500 -0.02127 -0.05584 0.09359 0.12396 8 1PZ 0.04273 -0.03500 -0.00300 0.00570 0.01513 9 3 C 1S 0.22933 -0.23932 -0.31991 0.13131 0.20521 10 1PX -0.03610 0.01792 -0.02235 -0.03264 -0.02311 11 1PY -0.04818 0.04617 0.03959 0.07710 0.08540 12 1PZ 0.03664 -0.02927 0.01120 0.07699 0.09310 13 4 C 1S 0.24551 -0.21491 -0.12596 0.30275 0.35598 14 1PX -0.04055 -0.00362 -0.08546 -0.03329 0.01133 15 1PY -0.06872 0.04819 -0.02442 0.01246 0.00834 16 1PZ -0.04547 0.04381 0.06973 -0.01453 -0.02284 17 5 C 1S 0.38158 -0.14133 0.27227 0.16075 0.11165 18 1PX -0.02109 -0.11483 -0.17388 0.00777 0.08887 19 1PY -0.05181 0.01244 -0.09771 0.14947 0.09225 20 1PZ -0.06349 0.02283 -0.00021 -0.00055 0.02569 21 6 C 1S 0.30768 -0.16902 0.16756 -0.16202 -0.12883 22 1PX -0.02032 -0.04575 -0.10213 -0.01809 -0.03295 23 1PY 0.10193 -0.04126 0.07607 0.07125 0.07090 24 1PZ -0.05803 0.04868 0.04486 0.08408 0.10382 25 7 H 1S 0.08066 -0.09233 -0.14829 0.06109 0.10084 26 8 H 1S 0.09393 -0.10116 -0.13153 -0.07772 -0.07697 27 9 H 1S 0.08276 -0.09100 -0.13726 -0.08107 -0.08534 28 10 H 1S 0.11585 -0.07129 -0.02159 -0.13100 -0.13950 29 11 H 1S 0.08721 -0.07350 -0.04043 -0.14606 -0.16346 30 12 H 1S 0.09341 -0.08991 -0.05977 0.11786 0.15524 31 13 H 1S 0.08849 -0.07199 -0.05229 0.15102 0.16058 32 14 H 1S 0.10134 -0.06607 0.04877 -0.06924 -0.05072 33 15 H 1S 0.09851 -0.09532 -0.13322 0.06389 0.08521 34 16 C 1S 0.17355 0.30386 -0.08427 -0.33290 0.32970 35 1PX 0.03130 -0.00184 0.09305 -0.00946 -0.00571 36 1PY 0.04973 0.08362 -0.03499 0.00514 -0.00902 37 1PZ 0.01112 0.00092 0.05188 -0.01910 0.01995 38 17 C 1S 0.26598 0.20928 0.25987 -0.19760 0.16339 39 1PX 0.04143 -0.07866 0.12731 0.07157 -0.08726 40 1PY 0.07679 0.04257 0.08347 0.08454 -0.06219 41 1PZ -0.03206 -0.05412 0.03273 0.03463 -0.02511 42 18 C 1S 0.35568 0.16333 0.34685 0.15903 -0.05907 43 1PX 0.04881 -0.13352 0.09792 0.02822 0.04295 44 1PY -0.05663 0.00434 -0.12304 0.16823 -0.09160 45 1PZ -0.00826 -0.03365 0.06006 -0.02613 0.04551 46 19 C 1S 0.20442 0.26927 -0.04650 0.35327 -0.29732 47 1PX 0.01524 -0.05573 0.09601 0.02227 0.02943 48 1PY -0.06662 -0.06506 -0.04119 0.00424 -0.00833 49 1PZ 0.00240 -0.02677 0.07102 -0.00839 0.03421 50 20 C 1S 0.16759 0.33555 -0.26559 0.17204 -0.21410 51 1PX 0.02254 0.00739 0.04456 0.07667 -0.06625 52 1PY -0.02661 -0.05130 0.02894 0.08082 -0.07940 53 1PZ 0.03971 0.06265 -0.00963 0.03214 -0.02449 54 21 C 1S 0.15963 0.34669 -0.27764 -0.13912 0.12490 55 1PX 0.05072 0.07966 -0.01276 -0.00697 0.00096 56 1PY 0.00321 0.01018 -0.03273 0.11519 -0.13029 57 1PZ 0.00534 0.00112 0.02853 -0.02827 0.03635 58 22 H 1S 0.10207 0.05715 0.12557 -0.09864 0.07429 59 23 H 1S 0.07299 0.12040 -0.03760 -0.14545 0.13776 60 24 H 1S 0.05955 0.11256 -0.03841 -0.15489 0.15950 61 25 H 1S 0.07784 0.10985 -0.02437 0.15150 -0.12821 62 26 H 1S 0.08312 0.08859 -0.02183 0.17473 -0.13017 63 27 H 1S 0.05840 0.12755 -0.12251 0.08334 -0.10558 64 28 H 1S 0.07201 0.13723 -0.11011 0.06823 -0.08866 65 29 H 1S 0.06593 0.14371 -0.11541 -0.05462 0.05100 66 30 H 1S 0.05592 0.13213 -0.12767 -0.06718 0.06224 6 7 8 9 10 O O O O O Eigenvalues -- -0.88308 -0.80710 -0.77379 -0.73924 -0.72879 1 1 C 1S 0.10362 0.25681 -0.02983 -0.24808 -0.20710 2 1PX -0.07110 -0.02763 -0.06631 0.00584 0.18658 3 1PY -0.02502 -0.07752 -0.02364 0.08996 0.09592 4 1PZ 0.11789 -0.00429 0.10642 0.20627 -0.05563 5 2 C 1S -0.28706 -0.15219 -0.15367 0.00814 0.35327 6 1PX -0.06688 -0.09015 -0.01004 0.06847 0.14850 7 1PY -0.09097 -0.12968 0.07813 0.14690 -0.11878 8 1PZ 0.05621 0.03360 0.05200 0.05411 -0.05230 9 3 C 1S -0.26320 -0.17023 0.15508 0.13063 -0.32356 10 1PX -0.06810 -0.06692 0.02421 0.04834 0.01616 11 1PY 0.04229 0.05651 0.07846 -0.05254 -0.22369 12 1PZ 0.11506 0.12585 0.02280 -0.10083 0.04419 13 4 C 1S 0.16585 0.24389 0.01895 -0.25702 0.10314 14 1PX -0.06924 -0.00349 0.12512 -0.01319 -0.10402 15 1PY -0.06209 0.05151 0.01681 -0.14141 -0.09604 16 1PZ 0.08769 0.06963 -0.04830 -0.07643 0.18894 17 5 C 1S 0.22593 -0.10595 -0.17035 0.10091 0.18489 18 1PX 0.15776 0.15666 0.12398 0.06987 0.09978 19 1PY -0.06625 0.12592 -0.14824 -0.21009 0.05409 20 1PZ 0.01552 0.00202 0.02426 -0.00479 0.07295 21 6 C 1S 0.31240 0.00481 0.19213 0.35695 -0.08174 22 1PX 0.04004 0.08583 0.00589 0.06162 0.01578 23 1PY 0.05555 -0.10051 -0.06802 0.06499 0.12999 24 1PZ 0.00123 -0.09458 0.03667 0.13653 0.12520 25 7 H 1S -0.14701 -0.10170 0.10370 0.07432 -0.20546 26 8 H 1S -0.12548 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V Eigenvalues -- -0.39704 -0.33043 -0.27334 0.00434 0.06331 1 1 C 1S -0.00492 0.04439 -0.01884 0.05048 -0.05217 2 1PX 0.15673 -0.09612 -0.06704 -0.03675 0.04248 3 1PY -0.22814 0.01458 -0.04868 0.01798 -0.00730 4 1PZ -0.01895 0.13104 -0.04352 0.09113 -0.12626 5 2 C 1S 0.02206 0.00457 -0.06885 -0.04835 -0.01319 6 1PX -0.09809 0.04050 0.12755 0.08840 0.00670 7 1PY 0.20401 0.02234 0.08750 0.08496 -0.02120 8 1PZ 0.00438 -0.05083 -0.04731 -0.03189 -0.00582 9 3 C 1S 0.02023 0.03745 -0.05125 0.02231 -0.05160 10 1PX 0.08247 -0.08794 0.02531 -0.03660 0.04460 11 1PY -0.21214 -0.00025 -0.00892 0.02646 -0.02767 12 1PZ 0.00645 0.13339 -0.08978 0.06679 -0.11574 13 4 C 1S -0.01389 -0.00592 -0.03950 -0.05286 0.03797 14 1PX -0.06138 0.06624 0.08112 0.07635 -0.01801 15 1PY 0.24928 0.03732 0.08264 0.07133 -0.03872 16 1PZ -0.04696 -0.12653 0.03139 -0.03565 -0.03199 17 5 C 1S -0.00078 0.05546 -0.00349 0.02499 -0.10072 18 1PX 0.12998 -0.09329 -0.00037 -0.01558 0.09100 19 1PY -0.29570 -0.07226 -0.05310 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0.01002 0.05937 0.07689 46 19 C 1S -0.11408 0.14637 -0.14514 0.06532 0.31391 47 1PX -0.04746 0.03224 -0.02648 0.05501 0.05954 48 1PY -0.11557 0.00237 -0.08985 -0.05759 0.11377 49 1PZ -0.01863 -0.08381 -0.05900 0.08891 0.03906 50 20 C 1S -0.15729 -0.35497 -0.10522 0.20081 -0.00199 51 1PX 0.08546 -0.07167 -0.00556 0.00612 -0.06780 52 1PY 0.02364 -0.04980 0.02350 0.09042 -0.02646 53 1PZ 0.04689 0.22156 0.09598 -0.15320 -0.03808 54 21 C 1S 0.32662 -0.17250 0.02482 0.22151 -0.04806 55 1PX -0.16733 0.15398 0.02511 -0.09074 0.05010 56 1PY 0.05738 0.03558 -0.02741 -0.07693 -0.04062 57 1PZ 0.01775 -0.14588 -0.05958 0.04866 0.01109 58 22 H 1S 0.15086 0.33543 0.03662 0.50112 0.13274 59 23 H 1S -0.10435 -0.07381 0.16935 0.14537 0.14210 60 24 H 1S -0.11861 -0.26055 0.08220 0.03855 0.11720 61 25 H 1S 0.11113 -0.03855 0.14699 -0.04439 -0.22778 62 26 H 1S 0.13683 -0.14358 0.12301 0.00628 -0.26145 63 27 H 1S 0.13245 0.23811 0.05713 -0.18636 -0.01464 64 28 H 1S 0.11153 0.39012 0.13669 -0.20994 -0.00145 65 29 H 1S -0.29755 0.25652 0.03317 -0.18421 0.05190 66 30 H 1S -0.26249 0.10779 -0.04516 -0.16837 0.04622 66 V Eigenvalues -- 0.25358 1 1 C 1S -0.17666 2 1PX 0.16777 3 1PY -0.07093 4 1PZ 0.12609 5 2 C 1S -0.00254 6 1PX -0.05851 7 1PY 0.01710 8 1PZ -0.04062 9 3 C 1S -0.03816 10 1PX 0.02531 11 1PY -0.01054 12 1PZ 0.06210 13 4 C 1S -0.17241 14 1PX -0.05575 15 1PY -0.01425 16 1PZ -0.09455 17 5 C 1S -0.15442 18 1PX 0.20939 19 1PY 0.06453 20 1PZ 0.08626 21 6 C 1S -0.18856 22 1PX -0.25590 23 1PY 0.22711 24 1PZ -0.28296 25 7 H 1S 0.00792 26 8 H 1S 0.04605 27 9 H 1S -0.02396 28 10 H 1S 0.28184 29 11 H 1S 0.02386 30 12 H 1S 0.17095 31 13 H 1S 0.10892 32 14 H 1S 0.49197 33 15 H 1S 0.06738 34 16 C 1S -0.04222 35 1PX 0.00702 36 1PY 0.02080 37 1PZ -0.02545 38 17 C 1S -0.08846 39 1PX -0.10255 40 1PY -0.04722 41 1PZ -0.02567 42 18 C 1S 0.15344 43 1PX 0.16768 44 1PY -0.12669 45 1PZ 0.05893 46 19 C 1S 0.17838 47 1PX -0.00429 48 1PY 0.06520 49 1PZ 0.03258 50 20 C 1S 0.00537 51 1PX -0.02727 52 1PY -0.02888 53 1PZ -0.04774 54 21 C 1S -0.02114 55 1PX 0.01905 56 1PY -0.00633 57 1PZ 0.02608 58 22 H 1S 0.06554 59 23 H 1S 0.00296 60 24 H 1S 0.04377 61 25 H 1S -0.14642 62 26 H 1S -0.12713 63 27 H 1S -0.00257 64 28 H 1S -0.03266 65 29 H 1S 0.00727 66 30 H 1S 0.03263 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08712 2 1PX -0.01996 1.05309 3 1PY -0.03329 -0.06210 1.07450 4 1PZ -0.04097 0.05651 -0.01308 1.02020 5 2 C 1S 0.19051 0.33316 0.26381 -0.08084 1.09514 6 1PX -0.34617 -0.44507 -0.38892 0.13161 0.02936 7 1PY -0.23214 -0.35463 -0.18877 0.09025 -0.01547 8 1PZ 0.09904 0.12769 0.10694 0.04149 -0.01777 9 3 C 1S -0.00390 0.00783 -0.01382 -0.00206 0.20870 10 1PX 0.01623 0.00934 0.00139 -0.00192 0.02889 11 1PY 0.00800 0.01708 0.02736 -0.00364 -0.43416 12 1PZ 0.00005 0.00552 0.00959 -0.01210 -0.07807 13 4 C 1S -0.00608 -0.02073 -0.01142 0.01344 -0.00283 14 1PX -0.01221 0.00521 -0.00640 -0.01758 -0.00630 15 1PY -0.00225 0.01635 0.00452 -0.01833 0.01382 16 1PZ 0.02366 0.01202 0.01841 0.01303 -0.00195 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1S 0.00000 0.00000 0.00000 0.00000 0.86815 61 25 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 26 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 63 27 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 28 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 25 H 1S 0.85744 62 26 H 1S 0.00000 0.86320 63 27 H 1S 0.00000 0.00000 0.87722 64 28 H 1S 0.00000 0.00000 0.00000 0.86760 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.86688 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 66 30 H 1S 0.87757 Gross orbital populations: 1 1 1 C 1S 1.08712 2 1PX 1.05309 3 1PY 1.07450 4 1PZ 1.02020 5 2 C 1S 1.09514 6 1PX 1.05500 7 1PY 0.99166 8 1PZ 1.11299 9 3 C 1S 1.09387 10 1PX 1.11231 11 1PY 1.01609 12 1PZ 1.02181 13 4 C 1S 1.08321 14 1PX 1.05386 15 1PY 1.08088 16 1PZ 1.02854 17 5 C 1S 1.09635 18 1PX 0.95031 19 1PY 0.97024 20 1PZ 1.04458 21 6 C 1S 1.13464 22 1PX 1.03760 23 1PY 1.02565 24 1PZ 0.99341 25 7 H 1S 0.87682 26 8 H 1S 0.87094 27 9 H 1S 0.87489 28 10 H 1S 0.85640 29 11 H 1S 0.87442 30 12 H 1S 0.85775 31 13 H 1S 0.86669 32 14 H 1S 0.87358 33 15 H 1S 0.86943 34 16 C 1S 1.08402 35 1PX 1.03678 36 1PY 1.04651 37 1PZ 1.11019 38 17 C 1S 1.12891 39 1PX 0.95440 40 1PY 0.99167 41 1PZ 1.04956 42 18 C 1S 1.09116 43 1PX 0.96193 44 1PY 0.95531 45 1PZ 0.99688 46 19 C 1S 1.08124 47 1PX 1.05720 48 1PY 1.04595 49 1PZ 1.08169 50 20 C 1S 1.08553 51 1PX 1.04469 52 1PY 1.05321 53 1PZ 1.06014 54 21 C 1S 1.08564 55 1PX 1.03805 56 1PY 0.99648 57 1PZ 1.12184 58 22 H 1S 0.85266 59 23 H 1S 0.85632 60 24 H 1S 0.86815 61 25 H 1S 0.85744 62 26 H 1S 0.86320 63 27 H 1S 0.87722 64 28 H 1S 0.86760 65 29 H 1S 0.86688 66 30 H 1S 0.87757 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.234910 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.254786 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.244081 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.246491 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0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.874894 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.856396 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.874416 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857745 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 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 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 0.866695 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.873583 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.869433 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.277501 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.124536 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.005280 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 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 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 4.266086 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.243573 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.242015 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.852657 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.856325 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.868151 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 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 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.857443 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.863196 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.877222 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.867602 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.866881 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877565 Mulliken charges: 1 1 C -0.234910 2 C -0.254786 3 C -0.244081 4 C -0.246491 5 C -0.061479 6 C -0.191298 7 H 0.123180 8 H 0.129061 9 H 0.125106 10 H 0.143604 11 H 0.125584 12 H 0.142255 13 H 0.133305 14 H 0.126417 15 H 0.130567 16 C -0.277501 17 C -0.124536 18 C -0.005280 19 C -0.266086 20 C -0.243573 21 C -0.242015 22 H 0.147343 23 H 0.143675 24 H 0.131849 25 H 0.142557 26 H 0.136804 27 H 0.122778 28 H 0.132398 29 H 0.133119 30 H 0.122435 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034279 2 C -0.000620 3 C 0.009666 4 C 0.029069 5 C -0.061479 6 C -0.064881 16 C -0.001977 17 C 0.022807 18 C -0.005280 19 C 0.013275 20 C 0.011603 21 C 0.013538 APT charges: 1 1 C -0.234910 2 C -0.254786 3 C -0.244081 4 C -0.246491 5 C -0.061479 6 C -0.191298 7 H 0.123180 8 H 0.129061 9 H 0.125106 10 H 0.143604 11 H 0.125584 12 H 0.142255 13 H 0.133305 14 H 0.126417 15 H 0.130567 16 C -0.277501 17 C -0.124536 18 C -0.005280 19 C -0.266086 20 C -0.243573 21 C -0.242015 22 H 0.147343 23 H 0.143675 24 H 0.131849 25 H 0.142557 26 H 0.136804 27 H 0.122778 28 H 0.132398 29 H 0.133119 30 H 0.122435 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.034279 2 C -0.000620 3 C 0.009666 4 C 0.029069 5 C -0.061479 6 C -0.064881 16 C -0.001977 17 C 0.022807 18 C -0.005280 19 C 0.013275 20 C 0.011603 21 C 0.013538 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0177 Y= 0.2630 Z= -1.0767 Tot= 1.1085 N-N= 4.160387701300D+02 E-N=-7.482678067205D+02 KE=-4.355054988104D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.098076 -1.165794 2 O -1.061331 -1.128176 3 O -0.981145 -1.037647 4 O -0.961303 -1.028662 5 O -0.936137 -1.003700 6 O -0.883084 -0.944365 7 O -0.807096 -0.859721 8 O -0.773794 -0.826754 9 O -0.739244 -0.802214 10 O -0.728794 -0.790531 11 O -0.693063 -0.752962 12 O -0.631345 -0.678369 13 O -0.599052 -0.632451 14 O -0.557373 -0.602219 15 O -0.550746 -0.591029 16 O -0.547694 -0.604670 17 O -0.527729 -0.571389 18 O -0.523230 -0.570308 19 O -0.511921 -0.556719 20 O -0.499567 -0.515331 21 O -0.486838 -0.532179 22 O -0.473763 -0.503367 23 O -0.465921 -0.478795 24 O -0.457802 -0.496401 25 O -0.449829 -0.501714 26 O -0.434670 -0.488868 27 O -0.423599 -0.481133 28 O -0.416827 -0.485666 29 O -0.413895 -0.471636 30 O -0.405983 -0.447960 31 O -0.397042 -0.449540 32 O -0.330426 -0.408652 33 O -0.273342 -0.366355 34 V 0.004344 -0.330954 35 V 0.063315 -0.298595 36 V 0.150198 -0.225692 37 V 0.153177 -0.214942 38 V 0.154127 -0.221891 39 V 0.156761 -0.206965 40 V 0.160136 -0.228328 41 V 0.168103 -0.224415 42 V 0.174152 -0.228292 43 V 0.178030 -0.220253 44 V 0.185950 -0.242804 45 V 0.187885 -0.218404 46 V 0.199939 -0.242464 47 V 0.205160 -0.260832 48 V 0.212015 -0.265907 49 V 0.215039 -0.263086 50 V 0.215458 -0.255333 51 V 0.218973 -0.250430 52 V 0.221397 -0.246911 53 V 0.224698 -0.253505 54 V 0.225687 -0.249135 55 V 0.228657 -0.249914 56 V 0.230402 -0.240240 57 V 0.237939 -0.272057 58 V 0.238274 -0.275264 59 V 0.240213 -0.275181 60 V 0.241214 -0.264986 61 V 0.242082 -0.265085 62 V 0.242877 -0.263573 63 V 0.243448 -0.276841 64 V 0.243650 -0.258178 65 V 0.251148 -0.252189 66 V 0.253582 -0.240380 Total kinetic energy from orbitals=-4.355054988104D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 93.215 -1.110 71.463 2.414 -0.176 47.597 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007300 -0.000001284 0.000005336 2 6 0.000002305 0.000000219 0.000000349 3 6 0.000002126 -0.000000757 -0.000001736 4 6 -0.000008511 0.000004077 -0.000000668 5 6 0.000012484 -0.000028400 0.000013543 6 6 0.000026497 0.000016321 -0.000000192 7 1 0.000000392 0.000000098 0.000000023 8 1 -0.000000765 0.000000513 0.000000716 9 1 0.000000060 -0.000000367 -0.000000208 10 1 0.000001193 0.000002581 -0.000000233 11 1 -0.000001936 -0.000000208 -0.000000279 12 1 0.000000659 -0.000000413 -0.000000874 13 1 -0.000004837 -0.000000750 0.000000310 14 1 0.000002282 0.000003387 -0.000002008 15 1 -0.000000064 0.000000593 -0.000000824 16 6 -0.000001173 0.000006197 0.000004751 17 6 -0.000024752 0.000013017 -0.000007288 18 6 -0.000013513 -0.000006693 0.000004515 19 6 0.000004061 -0.000004376 -0.000010851 20 6 0.000001285 -0.000001564 0.000005282 21 6 -0.000001819 0.000002439 -0.000000094 22 1 0.000011216 -0.000003456 -0.000009777 23 1 -0.000002495 -0.000002757 0.000001801 24 1 -0.000000294 0.000001493 0.000002368 25 1 0.000003083 0.000001802 0.000000418 26 1 0.000001424 -0.000001760 -0.000000445 27 1 0.000000380 0.000000815 0.000000599 28 1 -0.000001489 0.000000236 -0.000000462 29 1 -0.000002896 -0.000000917 -0.000001494 30 1 0.000002394 -0.000000086 -0.000002577 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028400 RMS 0.000006671 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 0.1752 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 1.499306 -1.431517 -0.694593 2 6 0 2.724815 -0.510577 -1.005141 3 6 0 2.542298 0.972877 -0.605190 4 6 0 1.964375 1.202929 0.828582 5 6 0 0.831742 0.252239 0.896691 6 6 0 1.187408 -1.133782 0.736663 7 1 0 3.513634 1.491189 -0.685499 8 1 0 3.610198 -0.917839 -0.482351 9 1 0 2.943524 -0.567367 -2.086032 10 1 0 0.664228 -1.187943 -1.376921 11 1 0 1.756663 -2.488850 -0.867732 12 1 0 2.732888 0.986841 1.593661 13 1 0 1.663741 2.255142 0.962159 14 1 0 1.746399 -1.665205 1.492118 15 1 0 1.861912 1.456656 -1.331645 16 6 0 -2.291124 -1.317184 -0.023677 17 6 0 -1.099519 -0.926476 0.798195 18 6 0 -0.526938 0.349248 0.627959 19 6 0 -1.284519 1.520896 0.094953 20 6 0 -2.356728 1.066813 -0.910131 21 6 0 -3.180820 -0.104910 -0.357067 22 1 0 -0.865523 -1.577216 1.633763 23 1 0 -1.934020 -1.790820 -0.963268 24 1 0 -2.894222 -2.089364 0.491457 25 1 0 -1.758076 2.060757 0.941066 26 1 0 -0.598641 2.246051 -0.384342 27 1 0 -3.021404 1.913488 -1.160265 28 1 0 -1.868566 0.764035 -1.856571 29 1 0 -3.717975 0.217310 0.555885 30 1 0 -3.957357 -0.399090 -1.086334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.564111 0.000000 3 C 2.622391 1.547226 0.000000 4 C 3.078419 2.622387 1.562889 0.000000 5 C 2.410988 2.789727 2.387670 1.480306 0.000000 6 C 1.494797 2.405387 2.841533 2.464213 1.439849 7 H 3.549622 2.175195 1.103898 2.185347 3.351249 8 H 2.182837 1.105928 2.174927 2.987463 3.315216 9 H 2.183718 1.104257 2.173989 3.547909 3.745399 10 H 1.105556 2.200696 2.965107 3.502984 2.696572 11 H 1.101890 2.206754 3.559452 4.068152 3.388545 12 H 3.550534 2.999350 2.207140 1.105736 2.154011 13 H 4.045161 3.556030 2.207408 1.102441 2.169822 14 H 2.213000 2.920063 3.462894 2.951947 2.206292 15 H 2.979742 2.172835 1.106663 2.177489 2.734475 16 C 3.851047 5.174315 5.380010 5.018624 3.614203 17 C 3.039305 4.248591 4.340491 3.731318 2.264695 18 C 3.004319 3.739012 3.365973 2.641147 1.388394 19 C 4.133982 4.627294 3.928747 3.345837 2.594386 20 C 4.599686 5.321585 4.909406 4.659783 3.754261 21 C 4.876207 5.954921 5.829002 5.439599 4.219019 22 H 3.321880 4.581709 4.809275 4.047943 2.602093 23 H 3.462515 4.831720 5.272918 5.231706 3.909345 24 H 4.598105 6.025442 6.335275 5.878675 4.419291 25 H 5.047960 5.522299 4.697617 3.821670 3.159092 26 H 4.245250 4.362310 3.396357 3.021314 2.768091 27 H 5.642936 6.238524 5.669889 5.414647 4.673067 28 H 4.184878 4.842387 4.589694 4.700437 3.890251 29 H 5.612695 6.669045 6.411707 5.773639 4.562597 30 H 5.567274 6.683595 6.660279 6.426530 5.224184 6 7 8 9 10 6 C 0.000000 7 H 3.784752 0.000000 8 H 2.720760 2.419506 0.000000 9 H 3.372295 2.554246 1.771744 0.000000 10 H 2.178047 3.971766 3.090623 2.466402 0.000000 11 H 2.175854 4.354408 2.460119 2.566123 1.773427 12 H 2.760435 2.461403 2.950814 4.000009 4.222961 13 H 3.429658 2.592394 3.992883 4.346938 4.280790 14 H 1.079627 4.222317 2.816173 3.929569 3.103266 15 H 3.382784 1.773945 3.068555 2.415710 2.903515 16 C 3.565381 6.482298 5.932577 5.676009 3.253012 17 C 2.297129 5.415499 4.880708 4.979349 2.812526 18 C 2.269401 4.399480 4.467012 4.500004 2.793095 19 C 3.683685 4.861302 5.498997 5.195564 3.647169 20 C 4.485025 5.889966 6.302860 5.669741 3.798420 21 C 4.619117 6.889929 6.840649 6.380500 4.122798 22 H 2.283845 5.828473 4.994476 5.418995 3.399396 23 H 3.614523 6.365978 5.633093 5.152462 2.699160 24 H 4.199163 7.434125 6.680439 6.560427 4.118977 25 H 4.350028 5.546265 6.302104 6.178624 4.668477 26 H 3.983704 4.191816 5.266321 4.833012 3.791091 27 H 5.531573 6.565856 7.242522 6.526259 4.821795 28 H 4.434586 5.555919 5.893559 4.998149 3.233470 29 H 5.091258 7.447145 7.487898 7.209092 4.991410 30 H 5.507423 7.716835 7.609323 6.974946 4.697423 11 12 13 14 15 11 H 0.000000 12 H 4.369428 0.000000 13 H 5.085528 1.774952 0.000000 14 H 2.499477 2.831400 3.956869 0.000000 15 H 3.974080 3.088161 2.436881 4.211057 0.000000 16 C 4.297652 5.758907 5.419810 4.326702 5.162624 17 C 3.657062 4.356707 4.217248 3.021010 4.357248 18 C 3.937858 3.459128 2.922875 3.157983 3.282226 19 C 5.123828 4.320984 3.159652 4.614085 3.455335 20 C 5.437327 5.672703 4.591488 5.483646 4.257532 21 C 5.506604 6.322120 5.547971 5.489216 5.368188 22 H 3.736899 4.418660 4.640603 2.617239 5.043504 23 H 3.757328 6.002776 5.746387 4.426080 5.009082 24 H 4.861864 6.507093 6.314374 4.766193 6.206350 25 H 6.026944 4.663468 3.427399 5.144687 4.316766 26 H 5.310406 4.073965 2.632778 4.931353 2.752245 27 H 6.503544 6.446290 5.154803 6.524886 4.907631 28 H 4.970045 5.755617 4.758764 5.493897 3.830371 29 H 6.270697 6.578966 5.768941 5.854894 6.019459 30 H 6.088096 7.339112 6.545076 6.386259 6.112927 16 17 18 19 20 16 C 0.000000 17 C 1.499349 0.000000 18 C 2.512763 1.408652 0.000000 19 C 3.013640 2.553116 1.493581 0.000000 20 C 2.544316 2.910696 2.495747 1.538186 0.000000 21 C 1.540232 2.518216 2.866989 2.538410 1.535560 22 H 2.201605 1.084616 2.199442 3.484508 3.960553 23 H 1.111165 2.132190 3.015257 3.536827 2.889217 24 H 1.106956 2.160406 3.401396 3.972699 3.494968 25 H 3.553217 3.062297 2.131431 1.109781 2.184773 26 H 3.961215 3.422601 2.151222 1.107249 2.181267 27 H 3.501768 3.949000 3.444845 2.178639 1.105088 28 H 2.805268 3.239913 2.853928 2.173107 1.107125 29 H 2.174043 2.867624 3.194576 2.798839 2.173442 30 H 2.179098 3.463643 3.907248 3.496548 2.177599 21 22 23 24 25 21 C 0.000000 22 H 3.389940 0.000000 23 H 2.182724 2.816360 0.000000 24 H 2.177197 2.383858 1.768430 0.000000 25 H 2.898182 3.809374 4.300242 4.326254 0.000000 26 H 3.492193 4.331437 4.291238 4.983226 1.770686 27 H 2.178181 4.963813 3.865632 4.332111 2.456272 28 H 2.173842 4.320878 2.707315 3.834983 3.085525 29 H 1.107177 3.538167 3.085920 2.450196 2.718062 30 H 1.105162 4.283264 2.458851 2.544938 3.872729 26 27 28 29 30 26 H 0.000000 27 H 2.565626 0.000000 28 H 2.444697 1.770627 0.000000 29 H 3.837976 2.511454 3.088554 0.000000 30 H 4.332498 2.495895 2.511807 1.770349 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7422859 0.6609097 0.5874150 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.0871080634 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_bis_cyclohexane\bis_cyclohexene_IRC_attempt1.chk" B after Tr= -0.001277 0.007372 -0.048028 Rot= 1.000000 0.000047 0.000036 0.000031 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.877943214159E-01 A.U. after 15 cycles NFock= 14 Conv=0.65D-08 -V/T= 1.0020 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.85D-03 Max=1.01D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.64D-03 Max=3.57D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=3.16D-04 Max=5.25D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=8.28D-05 Max=1.47D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.76D-05 Max=2.56D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=3.48D-06 Max=6.20D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=8.76D-07 Max=1.76D-05 NDo= 93 LinEq1: Iter= 7 NonCon= 87 RMS=1.90D-07 Max=2.70D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 32 RMS=3.17D-08 Max=3.22D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=5.26D-09 Max=4.44D-08 NDo= 93 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 0.000064388 0.000264683 -0.000097823 2 6 0.000043531 -0.000076391 0.000228991 3 6 0.000152044 -0.000002213 -0.000117003 4 6 0.000170493 -0.000039724 -0.000401175 5 6 -0.000388025 0.000853906 -0.000315341 6 6 -0.003493605 -0.000820415 -0.000501822 7 1 0.000015144 -0.000004924 -0.000025064 8 1 -0.000011607 -0.000005589 0.000045461 9 1 0.000038388 -0.000015640 0.000024161 10 1 0.000048237 0.000004501 -0.000065290 11 1 0.000007870 0.000019373 0.000008292 12 1 -0.000018267 -0.000043316 -0.000014917 13 1 0.000048831 0.000005882 -0.000011636 14 1 -0.000577137 -0.000159278 -0.000020001 15 1 0.000013349 -0.000007162 -0.000018296 16 6 0.001235976 -0.000308826 -0.000252252 17 6 0.001857212 -0.001080880 0.000287455 18 6 0.000506044 0.001170538 0.000336045 19 6 -0.000239748 0.000347012 0.000318702 20 6 0.000087146 -0.000086810 0.000142041 21 6 0.000597548 -0.000342858 0.000223858 22 1 -0.000346055 0.000401387 0.000176168 23 1 0.000051428 0.000002992 -0.000041102 24 1 0.000110474 -0.000025886 -0.000016466 25 1 -0.000048088 0.000028216 0.000008634 26 1 -0.000036804 0.000044094 0.000021710 27 1 -0.000012002 -0.000024792 0.000005676 28 1 0.000019655 0.000004537 0.000015152 29 1 0.000054304 -0.000052969 0.000026629 30 1 0.000049274 -0.000049449 0.000029214 ------------------------------------------------------------------- Cartesian Forces: Max 0.003493605 RMS 0.000518267 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 = 0.000001081 at pt 43 Maximum DWI gradient std dev = 0.044003799 at pt 41 Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17521 NET REACTION COORDINATE UP TO THIS POINT = 0.17521 # 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 1.499607 -1.430252 -0.695175 2 6 0 2.725037 -0.510900 -1.004058 3 6 0 2.542994 0.972867 -0.605752 4 6 0 1.965196 1.202765 0.826683 5 6 0 0.829561 0.256686 0.895110 6 6 0 1.170561 -1.137794 0.734167 7 1 0 3.514466 1.490910 -0.686892 8 1 0 3.609642 -0.918117 -0.479890 9 1 0 2.945530 -0.568203 -2.084734 10 1 0 0.666970 -1.187879 -1.381459 11 1 0 1.757453 -2.487893 -0.867025 12 1 0 2.731973 0.984509 1.592907 13 1 0 1.666624 2.255669 0.961320 14 1 0 1.715106 -1.677019 1.494643 15 1 0 1.862685 1.456246 -1.332684 16 6 0 -2.285166 -1.318615 -0.024879 17 6 0 -1.090844 -0.930793 0.798635 18 6 0 -0.524345 0.354414 0.629648 19 6 0 -1.285671 1.522584 0.096448 20 6 0 -2.356294 1.066429 -0.909439 21 6 0 -3.177941 -0.106523 -0.355983 22 1 0 -0.881667 -1.562585 1.654534 23 1 0 -1.931340 -1.790872 -0.965918 24 1 0 -2.887994 -2.090717 0.490751 25 1 0 -1.760881 2.062419 0.941570 26 1 0 -0.600745 2.248709 -0.383224 27 1 0 -3.022093 1.912135 -1.159964 28 1 0 -1.867354 0.764284 -1.855683 29 1 0 -3.714874 0.214362 0.557450 30 1 0 -3.954659 -0.401890 -1.084639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.562785 0.000000 3 C 2.621380 1.547046 0.000000 4 C 3.076622 2.620232 1.561593 0.000000 5 C 2.413241 2.790852 2.387751 1.479667 0.000000 6 C 1.495601 2.414709 2.851989 2.473503 1.444562 7 H 3.548649 2.175094 1.103952 2.184988 3.351828 8 H 2.181943 1.105939 2.174718 2.984874 3.316570 9 H 2.182818 1.104428 2.173551 3.545946 3.746630 10 H 1.105900 2.199176 2.964796 3.503778 2.701106 11 H 1.102099 2.205335 3.558398 4.066049 3.390991 12 H 3.547551 2.996752 2.206796 1.105750 2.153095 13 H 4.044488 3.554835 2.206653 1.102669 2.168176 14 H 2.214190 2.936546 3.481229 2.966795 2.209717 15 H 2.978273 2.172857 1.106754 2.176608 2.733012 16 C 3.845292 5.168494 5.375819 5.014787 3.609637 17 C 3.031726 4.241103 4.336011 3.727228 2.259949 18 C 3.006090 3.738482 3.364114 2.637487 1.383142 19 C 4.135660 4.629465 3.931151 3.347187 2.591248 20 C 4.598619 5.321357 4.909582 4.659182 3.749900 21 C 4.873065 5.952199 5.827225 5.437351 4.213932 22 H 3.348001 4.602441 4.823454 4.054272 2.610512 23 H 3.460455 4.829248 5.271398 5.230513 3.908772 24 H 4.592786 6.019668 6.331153 5.874804 4.415204 25 H 5.050591 5.525477 4.701560 3.825683 3.158041 26 H 4.247770 4.365971 3.400057 3.023562 2.765514 27 H 5.642106 6.238983 5.670941 5.415073 4.668949 28 H 4.183204 4.841634 4.588791 4.698488 3.885598 29 H 5.609335 6.666091 6.410092 5.771709 4.557159 30 H 5.564012 6.681072 6.658737 6.424387 5.219376 6 7 8 9 10 6 C 0.000000 7 H 3.797813 0.000000 8 H 2.733369 2.419777 0.000000 9 H 3.379519 2.552959 1.771724 0.000000 10 H 2.175313 3.970714 3.089485 2.463824 0.000000 11 H 2.175092 4.353208 2.458592 2.565064 1.773086 12 H 2.771211 2.462970 2.947334 3.997695 4.222602 13 H 3.437043 2.591520 3.990654 4.346067 4.283217 14 H 1.079638 4.246477 2.839715 3.944028 3.099970 15 H 3.388207 1.773874 3.068666 2.415891 2.902329 16 C 3.542724 6.478227 5.925892 5.671534 3.251539 17 C 2.271774 5.411128 4.871278 4.973690 2.812261 18 C 2.260600 4.397374 4.465452 4.501014 2.800438 19 C 3.676598 4.863737 5.500298 5.199231 3.652893 20 C 4.471995 5.890291 6.302009 5.671214 3.800635 21 C 4.600153 6.888367 6.837054 6.379547 4.123623 22 H 2.288921 5.842267 5.014275 5.442274 3.428693 23 H 3.597025 6.364335 5.630311 5.150780 2.699536 24 H 4.176025 7.430100 6.673560 6.556003 4.118016 25 H 4.344851 5.550477 6.304495 6.182960 4.674972 26 H 3.981770 4.195406 5.269297 4.837995 3.796540 27 H 5.519796 6.567178 7.242426 6.528384 4.823726 28 H 4.422008 5.555002 5.892433 4.999184 3.233981 29 H 5.072182 7.445893 7.483790 7.207949 4.992616 30 H 5.487940 7.715486 7.605975 6.974271 4.697375 11 12 13 14 15 11 H 0.000000 12 H 4.365608 0.000000 13 H 5.084533 1.774744 0.000000 14 H 2.497356 2.850861 3.968982 0.000000 15 H 3.972927 3.088248 2.437206 4.222903 0.000000 16 C 4.291759 5.752677 5.418924 4.294133 5.158960 17 C 3.648531 4.348928 4.217064 2.985739 4.354745 18 C 3.940221 3.453766 2.919782 3.144850 3.280655 19 C 5.125701 4.320923 3.162510 4.604028 3.458173 20 C 5.436719 5.670882 4.593245 5.466481 4.258036 21 C 5.503653 6.317880 5.548428 5.461976 5.366945 22 H 3.765556 4.421524 4.642563 2.604206 5.056508 23 H 3.755372 5.999735 5.747529 4.400442 5.007287 24 H 4.856077 6.500446 6.313244 4.729427 6.202807 25 H 6.029514 4.666034 3.433006 5.135346 4.320869 26 H 5.313244 4.075575 2.636060 4.929594 2.756440 27 H 6.503086 6.445779 5.157706 6.509226 4.909045 28 H 4.969239 5.752833 4.759069 5.478930 3.829560 29 H 6.267191 6.574735 5.769798 5.825834 6.018642 30 H 6.084981 7.335012 6.545792 6.358057 6.111930 16 17 18 19 20 16 C 0.000000 17 C 1.501661 0.000000 18 C 2.515536 1.414649 0.000000 19 C 3.014319 2.559313 1.492830 0.000000 20 C 2.544786 2.916809 2.496355 1.538219 0.000000 21 C 1.541376 2.523596 2.868013 2.537591 1.535329 22 H 2.202217 1.084195 2.202942 3.479816 3.957296 23 H 1.110753 2.135373 3.021211 3.538997 2.889281 24 H 1.106986 2.161011 3.403644 3.972261 3.494396 25 H 3.555318 3.070619 2.131572 1.109720 2.184662 26 H 3.961248 3.427276 2.149442 1.107459 2.180972 27 H 3.502745 3.955764 3.444989 2.178413 1.105111 28 H 2.804439 3.243710 2.854565 2.173520 1.107127 29 H 2.175590 2.873167 3.194417 2.797320 2.173367 30 H 2.179606 3.468126 3.908686 3.496006 2.177481 21 22 23 24 25 21 C 0.000000 22 H 3.381592 0.000000 23 H 2.182444 2.832083 0.000000 24 H 2.176707 2.378795 1.768326 0.000000 25 H 2.897588 3.797629 4.302955 4.326912 0.000000 26 H 3.491389 4.330974 4.292812 4.982566 1.770790 27 H 2.178453 4.957469 3.865186 4.331936 2.455542 28 H 2.173716 4.325219 2.706400 3.833861 3.085630 29 H 1.107080 3.519687 3.085872 2.449810 2.716791 30 H 1.105202 4.277097 2.457068 2.543966 3.871821 26 27 28 29 30 26 H 0.000000 27 H 2.565060 0.000000 28 H 2.444575 1.770596 0.000000 29 H 3.836826 2.512347 3.088520 0.000000 30 H 4.332019 2.496010 2.512232 1.770231 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7404380 0.6620997 0.5880997 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.1316246867 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_bis_cyclohexane\bis_cyclohexene_IRC_attempt1.chk" B after Tr= -0.000301 -0.000034 0.000229 Rot= 1.000000 0.000054 0.000035 0.000033 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.873515988123E-01 A.U. after 15 cycles NFock= 14 Conv=0.70D-08 -V/T= 1.0020 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.79D-03 Max=9.68D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.62D-03 Max=3.55D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=3.23D-04 Max=5.72D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=8.68D-05 Max=1.63D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.84D-05 Max=2.52D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=3.57D-06 Max=6.18D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=9.49D-07 Max=1.94D-05 NDo= 93 LinEq1: Iter= 7 NonCon= 86 RMS=1.97D-07 Max=2.57D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 30 RMS=3.15D-08 Max=3.16D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=5.12D-09 Max=4.71D-08 NDo= 93 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 0.000168395 0.000543012 -0.000216485 2 6 0.000087012 -0.000142339 0.000472275 3 6 0.000307576 0.000000991 -0.000246598 4 6 0.000370733 -0.000073392 -0.000846777 5 6 -0.000853926 0.001910410 -0.000689167 6 6 -0.007580676 -0.001756535 -0.001091215 7 1 0.000030680 -0.000009979 -0.000052569 8 1 -0.000019272 -0.000010069 0.000088517 9 1 0.000073544 -0.000029777 0.000047712 10 1 0.000102263 -0.000002842 -0.000154142 11 1 0.000031515 0.000037578 0.000026448 12 1 -0.000036717 -0.000087036 -0.000028169 13 1 0.000110538 0.000018818 -0.000029442 14 1 -0.001198687 -0.000396552 0.000034575 15 1 0.000027870 -0.000015070 -0.000037614 16 6 0.002629272 -0.000651349 -0.000537404 17 6 0.004039919 -0.002164506 0.000384541 18 6 0.001071138 0.002385698 0.000723496 19 6 -0.000512142 0.000745007 0.000688643 20 6 0.000190712 -0.000171717 0.000296938 21 6 0.001269458 -0.000706673 0.000483977 22 1 -0.000692870 0.000718732 0.000573950 23 1 0.000100228 0.000003137 -0.000094838 24 1 0.000232405 -0.000050275 -0.000028597 25 1 -0.000107397 0.000059195 0.000018244 26 1 -0.000079805 0.000098525 0.000044240 27 1 -0.000024547 -0.000051015 0.000010333 28 1 0.000045581 0.000008632 0.000033363 29 1 0.000118295 -0.000107563 0.000059392 30 1 0.000098905 -0.000103047 0.000066374 ------------------------------------------------------------------- Cartesian Forces: Max 0.007580676 RMS 0.001112261 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 = 0.000000943 at pt 69 Maximum DWI gradient std dev = 0.024707845 at pt 11 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17516 NET REACTION COORDINATE UP TO THIS POINT = 0.35037 # 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 1.500006 -1.429072 -0.695651 2 6 0 2.725222 -0.511202 -1.003031 3 6 0 2.543662 0.972876 -0.606294 4 6 0 1.966025 1.202616 0.824819 5 6 0 0.827505 0.261038 0.893578 6 6 0 1.153686 -1.141701 0.731684 7 1 0 3.515267 1.490649 -0.688280 8 1 0 3.609168 -0.918345 -0.477655 9 1 0 2.947357 -0.568957 -2.083525 10 1 0 0.669644 -1.188045 -1.385723 11 1 0 1.758395 -2.486992 -0.866197 12 1 0 2.731080 0.982300 1.592196 13 1 0 1.669458 2.256190 0.960514 14 1 0 1.684228 -1.688341 1.496832 15 1 0 1.863406 1.455867 -1.333670 16 6 0 -2.279357 -1.320030 -0.026075 17 6 0 -1.081901 -0.935339 0.799023 18 6 0 -0.521827 0.359615 0.631292 19 6 0 -1.286818 1.524244 0.097955 20 6 0 -2.355870 1.066056 -0.908783 21 6 0 -3.175148 -0.108056 -0.354904 22 1 0 -0.898664 -1.547214 1.674754 23 1 0 -1.928890 -1.790909 -0.968551 24 1 0 -2.881931 -2.091963 0.490125 25 1 0 -1.763732 2.064046 0.942061 26 1 0 -0.602831 2.251334 -0.382090 27 1 0 -3.022725 1.910837 -1.159709 28 1 0 -1.866149 0.764500 -1.854808 29 1 0 -3.711804 0.211579 0.559012 30 1 0 -3.952092 -0.404576 -1.082907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.561448 0.000000 3 C 2.620412 1.546885 0.000000 4 C 3.074863 2.618127 1.560298 0.000000 5 C 2.415446 2.791919 2.387787 1.479028 0.000000 6 C 1.496598 2.424148 2.862457 2.482820 1.449235 7 H 3.547690 2.175005 1.104005 2.184624 3.352355 8 H 2.181038 1.105959 2.174526 2.982420 3.317962 9 H 2.181930 1.104603 2.173115 3.544002 3.747774 10 H 1.106253 2.197720 2.964630 3.504620 2.705545 11 H 1.102291 2.203911 3.557370 4.063971 3.393381 12 H 3.544644 2.994292 2.206484 1.105765 2.152181 13 H 4.043854 3.553675 2.205905 1.102898 2.166563 14 H 2.215433 2.952734 3.499121 2.981384 2.213136 15 H 2.976912 2.172881 1.106845 2.175716 2.731545 16 C 3.839767 5.162795 5.371739 5.011090 3.605292 17 C 3.023916 4.233376 4.331386 3.723086 2.255236 18 C 3.007987 3.738002 3.362281 2.633915 1.378118 19 C 4.137424 4.631595 3.933516 3.348546 2.588255 20 C 4.597703 5.321101 4.909745 4.658626 3.745722 21 C 4.870139 5.949534 5.825495 5.435187 4.209058 22 H 3.374374 4.623462 4.837731 4.060837 2.619097 23 H 3.458717 4.826965 5.270053 5.229505 3.908417 24 H 4.587686 6.014024 6.327119 5.871026 4.411271 25 H 5.053312 5.528652 4.705497 3.829738 3.157166 26 H 4.250369 4.369567 3.403696 3.025799 2.763055 27 H 5.641404 6.239368 5.671922 5.415491 4.664986 28 H 4.181675 4.840829 4.587880 4.696584 3.881092 29 H 5.606146 6.663159 6.408460 5.769796 4.551890 30 H 5.561019 6.678643 6.657279 6.422351 5.214795 6 7 8 9 10 6 C 0.000000 7 H 3.810858 0.000000 8 H 2.746231 2.420006 0.000000 9 H 3.386842 2.551706 1.771690 0.000000 10 H 2.172523 3.969811 3.088386 2.461336 0.000000 11 H 2.174559 4.351998 2.457027 2.564055 1.772724 12 H 2.782092 2.464536 2.944108 3.995510 4.222312 13 H 3.444423 2.590674 3.988543 4.345188 4.285699 14 H 1.079696 4.270059 2.863021 3.958216 3.096579 15 H 3.393634 1.773805 3.068767 2.416019 2.901388 16 C 3.520196 6.474264 5.919459 5.667076 3.250026 17 C 2.246100 5.406611 4.861720 4.967720 2.811562 18 C 2.251971 4.395297 4.464086 4.501968 2.807704 19 C 3.669460 4.866139 5.501658 5.202747 3.658627 20 C 4.458958 5.890598 6.301221 5.672521 3.802916 21 C 4.581255 6.886846 6.833635 6.378528 4.124486 22 H 2.294768 5.856222 5.034768 5.465668 3.457617 23 H 3.579740 6.362863 5.627826 5.149186 2.699973 24 H 4.153017 7.426163 6.666959 6.551628 4.116984 25 H 4.339631 5.554695 6.307004 6.187183 4.681452 26 H 3.979766 4.198944 5.272280 4.842805 3.802078 27 H 5.507973 6.568420 7.242338 6.530290 4.825737 28 H 4.409416 5.554072 5.891316 5.000025 3.234612 29 H 5.053135 7.444616 7.479842 7.206709 4.993798 30 H 5.468552 7.714212 7.602824 6.973568 4.697442 11 12 13 14 15 11 H 0.000000 12 H 4.361858 0.000000 13 H 5.083558 1.774502 0.000000 14 H 2.495447 2.870073 3.980852 0.000000 15 H 3.971864 3.088335 2.437501 4.234371 0.000000 16 C 4.286146 5.746652 5.418103 4.262031 5.155375 17 C 3.639762 4.341116 4.216861 2.950495 4.352135 18 C 3.942723 3.448548 2.916696 3.132087 3.279051 19 C 5.127663 4.320875 3.165330 4.593983 3.460944 20 C 5.436280 5.669124 4.594992 5.449411 4.258493 21 C 5.500964 6.313763 5.548891 5.435049 5.365711 22 H 3.794678 4.424963 4.644488 2.592857 5.069333 23 H 3.753808 5.996952 5.748775 4.375300 5.005634 24 H 4.850597 6.493963 6.312119 4.693206 6.199319 25 H 6.032174 4.668639 3.438612 5.126072 4.324923 26 H 5.316154 4.077158 2.639301 4.927681 2.760543 27 H 6.502781 6.445264 5.160542 6.493590 4.910349 28 H 4.968588 5.750112 4.759379 5.463982 3.828727 29 H 6.263911 6.570558 5.770582 5.797100 6.017762 30 H 6.082194 7.331057 6.546531 6.330183 6.110986 16 17 18 19 20 16 C 0.000000 17 C 1.504219 0.000000 18 C 2.518382 1.420818 0.000000 19 C 3.015031 2.565743 1.491985 0.000000 20 C 2.545277 2.923214 2.496918 1.538288 0.000000 21 C 1.542546 2.529353 2.869043 2.536785 1.535102 22 H 2.202441 1.083915 2.206086 3.474307 3.953137 23 H 1.110322 2.138623 3.027222 3.541177 2.889314 24 H 1.106996 2.161783 3.405915 3.971793 3.493819 25 H 3.557404 3.079231 2.131663 1.109661 2.184545 26 H 3.961328 3.432116 2.147581 1.107673 2.180695 27 H 3.503744 3.962846 3.445063 2.178198 1.105131 28 H 2.803617 3.247663 2.855140 2.173964 1.107125 29 H 2.177167 2.879135 3.194228 2.795751 2.173272 30 H 2.180136 3.472948 3.910138 3.495493 2.177385 21 22 23 24 25 21 C 0.000000 22 H 3.372398 0.000000 23 H 2.182136 2.847422 0.000000 24 H 2.176221 2.373489 1.768236 0.000000 25 H 2.896936 3.785020 4.305623 4.327473 0.000000 26 H 3.490598 4.329791 4.294427 4.981896 1.770916 27 H 2.178732 4.950145 3.864705 4.331765 2.454786 28 H 2.173602 4.328725 2.705459 3.832742 3.085739 29 H 1.106982 3.500284 3.085805 2.449437 2.715390 30 H 1.105240 4.270098 2.455269 2.543020 3.870854 26 27 28 29 30 26 H 0.000000 27 H 2.564471 0.000000 28 H 2.444493 1.770570 0.000000 29 H 3.835620 2.513227 3.088477 0.000000 30 H 4.331576 2.496150 2.512714 1.770108 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7385835 0.6632699 0.5887636 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.1738460215 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_bis_cyclohexane\bis_cyclohexene_IRC_attempt1.chk" B after Tr= -0.000313 -0.000017 0.000223 Rot= 1.000000 0.000055 0.000035 0.000034 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.865672648873E-01 A.U. after 15 cycles NFock= 14 Conv=0.84D-08 -V/T= 1.0020 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.70D-03 Max=9.19D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.57D-03 Max=3.49D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=3.28D-04 Max=6.21D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=9.10D-05 Max=1.73D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.88D-05 Max=2.55D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=3.62D-06 Max=5.98D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=9.70D-07 Max=1.96D-05 NDo= 93 LinEq1: Iter= 7 NonCon= 86 RMS=1.93D-07 Max=2.30D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 30 RMS=2.99D-08 Max=3.11D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=4.77D-09 Max=4.66D-08 NDo= 93 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 0.000300477 0.000804994 -0.000287832 2 6 0.000118782 -0.000211664 0.000722536 3 6 0.000470142 0.000010674 -0.000384918 4 6 0.000580982 -0.000100270 -0.001318281 5 6 -0.001288197 0.002976437 -0.001045419 6 6 -0.012051062 -0.002706731 -0.001739614 7 1 0.000047280 -0.000015128 -0.000082452 8 1 -0.000026291 -0.000012740 0.000129670 9 1 0.000105815 -0.000044096 0.000071111 10 1 0.000160472 -0.000015093 -0.000241020 11 1 0.000058408 0.000054993 0.000050767 12 1 -0.000054575 -0.000128921 -0.000043040 13 1 0.000167459 0.000030443 -0.000047585 14 1 -0.001856988 -0.000626680 0.000072078 15 1 0.000042400 -0.000021945 -0.000058297 16 6 0.004095590 -0.001010438 -0.000835874 17 6 0.006535815 -0.003414405 0.000435111 18 6 0.001628565 0.003725822 0.001143600 19 6 -0.000803855 0.001173073 0.001081742 20 6 0.000299431 -0.000261957 0.000461744 21 6 0.001968377 -0.001072923 0.000764567 22 1 -0.001078063 0.001074124 0.000978173 23 1 0.000141834 -0.000001069 -0.000150859 24 1 0.000360207 -0.000070618 -0.000034224 25 1 -0.000169629 0.000096539 0.000027628 26 1 -0.000123990 0.000154359 0.000067572 27 1 -0.000036071 -0.000077010 0.000015233 28 1 0.000071280 0.000012493 0.000052316 29 1 0.000182247 -0.000163559 0.000092020 30 1 0.000153156 -0.000158705 0.000103547 ------------------------------------------------------------------- Cartesian Forces: Max 0.012051062 RMS 0.001760187 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 = 0.000000559 at pt 70 Maximum DWI gradient std dev = 0.013233481 at pt 23 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17517 NET REACTION COORDINATE UP TO THIS POINT = 0.52554 # 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 1.500438 -1.427969 -0.696033 2 6 0 2.725374 -0.511497 -1.002024 3 6 0 2.544313 0.972896 -0.606833 4 6 0 1.966849 1.202484 0.822984 5 6 0 0.825612 0.265252 0.892123 6 6 0 1.136711 -1.145479 0.729192 7 1 0 3.516051 1.490397 -0.689658 8 1 0 3.608743 -0.918537 -0.475551 9 1 0 2.949047 -0.569684 -2.082359 10 1 0 0.672282 -1.188373 -1.389814 11 1 0 1.759424 -2.486138 -0.865250 12 1 0 2.730233 0.980232 1.591494 13 1 0 1.672178 2.256695 0.959714 14 1 0 1.653714 -1.699189 1.498647 15 1 0 1.864104 1.455513 -1.334637 16 6 0 -2.273633 -1.321432 -0.027249 17 6 0 -1.072681 -0.940022 0.799340 18 6 0 -0.519460 0.364836 0.632912 19 6 0 -1.287955 1.525899 0.099466 20 6 0 -2.355452 1.065695 -0.908139 21 6 0 -3.172399 -0.109543 -0.353828 22 1 0 -0.916072 -1.531329 1.694056 23 1 0 -1.926622 -1.790997 -0.971129 24 1 0 -2.875950 -2.093092 0.489648 25 1 0 -1.766582 2.065712 0.942524 26 1 0 -0.604876 2.253912 -0.380974 27 1 0 -3.023322 1.909578 -1.159465 28 1 0 -1.864959 0.764703 -1.853939 29 1 0 -3.708791 0.208883 0.560544 30 1 0 -3.949557 -0.407210 -1.081192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.560135 0.000000 3 C 2.619501 1.546732 0.000000 4 C 3.073148 2.616055 1.559022 0.000000 5 C 2.417567 2.792889 2.387794 1.478379 0.000000 6 C 1.497787 2.433700 2.872946 2.492159 1.453785 7 H 3.546773 2.174930 1.104057 2.184264 3.352831 8 H 2.180157 1.105982 2.174342 2.980057 3.319293 9 H 2.181060 1.104780 2.172681 3.542077 3.748819 10 H 1.106608 2.196299 2.964565 3.505506 2.709940 11 H 1.102465 2.202493 3.556367 4.061908 3.395661 12 H 3.541837 2.991925 2.206187 1.105785 2.151254 13 H 4.043234 3.552538 2.205182 1.103126 2.164968 14 H 2.216681 2.968573 3.516568 2.995711 2.216451 15 H 2.975658 2.172912 1.106934 2.174835 2.730137 16 C 3.834349 5.157156 5.367724 5.007467 3.601129 17 C 3.015821 4.225372 4.326571 3.718821 2.250513 18 C 3.010022 3.737636 3.360567 2.630496 1.373435 19 C 4.139238 4.633689 3.935854 3.349898 2.585479 20 C 4.596873 5.320822 4.909898 4.658088 3.741767 21 C 4.867315 5.946886 5.823786 5.433062 4.204397 22 H 3.400401 4.644247 4.851751 4.067398 2.627596 23 H 3.457196 4.824846 5.268878 5.228659 3.908281 24 H 4.582684 6.008440 6.323116 5.867250 4.407417 25 H 5.056095 5.531812 4.709412 3.833791 3.156527 26 H 4.252983 4.373072 3.407257 3.028000 2.760768 27 H 5.640779 6.239703 5.672859 5.415892 4.661235 28 H 4.180246 4.840000 4.586970 4.694712 3.876787 29 H 5.603065 6.660258 6.406855 5.767928 4.546859 30 H 5.558124 6.676216 6.655829 6.420347 5.210415 6 7 8 9 10 6 C 0.000000 7 H 3.823904 0.000000 8 H 2.759321 2.420206 0.000000 9 H 3.394249 2.550499 1.771646 0.000000 10 H 2.169728 3.969011 3.087312 2.458873 0.000000 11 H 2.174255 4.350794 2.455448 2.563076 1.772354 12 H 2.793121 2.466056 2.941050 3.993409 4.222109 13 H 3.451761 2.589886 3.986523 4.344309 4.288189 14 H 1.079791 4.293069 2.886003 3.972062 3.093113 15 H 3.399066 1.773737 3.068861 2.416115 2.900624 16 C 3.497657 6.470364 5.913176 5.662596 3.248492 17 C 2.220032 5.401899 4.851962 4.961415 2.810510 18 C 2.243484 4.393339 4.462936 4.502951 2.814982 19 C 3.662215 4.868516 5.503050 5.206152 3.664390 20 C 4.445824 5.890896 6.300471 5.673709 3.805260 21 C 4.562294 6.885343 6.830313 6.377433 4.125374 22 H 2.300817 5.869977 5.055359 5.488644 3.485791 23 H 3.562554 6.361561 5.625571 5.147678 2.700510 24 H 4.129987 7.422252 6.660513 6.547258 4.115925 25 H 4.334324 5.558886 6.309579 6.191315 4.687955 26 H 3.977619 4.202413 5.275221 4.847450 3.807652 27 H 5.496023 6.569614 7.242255 6.532049 4.827820 28 H 4.396747 5.553148 5.890218 5.000742 3.235353 29 H 5.034046 7.443361 7.476019 7.205408 4.994999 30 H 5.449097 7.712945 7.599748 6.972767 4.697538 11 12 13 14 15 11 H 0.000000 12 H 4.358186 0.000000 13 H 5.082575 1.774256 0.000000 14 H 2.493687 2.889085 3.992469 0.000000 15 H 3.970881 3.088416 2.437781 4.245457 0.000000 16 C 4.280693 5.740789 5.417242 4.230262 5.151849 17 C 3.630723 4.333247 4.216511 2.915235 4.349385 18 C 3.945359 3.443558 2.913624 3.119676 3.277530 19 C 5.129682 4.320849 3.168039 4.583920 3.463680 20 C 5.435951 5.667421 4.596647 5.432368 4.258933 21 C 5.498421 6.309750 5.549270 5.408327 5.364489 22 H 3.823609 4.428768 4.646226 2.582665 5.081691 23 H 3.752514 5.994417 5.750071 4.350520 5.004155 24 H 4.845299 6.487577 6.310869 4.657369 6.195863 25 H 6.034907 4.671271 3.444102 5.116852 4.328936 26 H 5.319071 4.078706 2.642428 4.925567 2.764557 27 H 6.502579 6.444753 5.163247 6.477918 4.911597 28 H 4.968060 5.747456 4.759624 5.449005 3.827898 29 H 6.260782 6.566495 5.771281 5.768642 6.016889 30 H 6.079559 7.327199 6.547182 6.302494 6.110043 16 17 18 19 20 16 C 0.000000 17 C 1.506987 0.000000 18 C 2.521197 1.427027 0.000000 19 C 3.015777 2.572340 1.491046 0.000000 20 C 2.545788 2.929827 2.497381 1.538378 0.000000 21 C 1.543732 2.535411 2.869979 2.535996 1.534877 22 H 2.202254 1.083830 2.208793 3.468091 3.948135 23 H 1.109872 2.141946 3.033260 3.543426 2.889386 24 H 1.106990 2.162697 3.408075 3.971280 3.493231 25 H 3.559537 3.088112 2.131702 1.109608 2.184435 26 H 3.961433 3.437033 2.145663 1.107891 2.180432 27 H 3.504764 3.970155 3.445021 2.177984 1.105148 28 H 2.802814 3.251720 2.855642 2.174429 1.107121 29 H 2.178770 2.885495 3.193961 2.794203 2.173173 30 H 2.180669 3.478032 3.911493 3.494996 2.177284 21 22 23 24 25 21 C 0.000000 22 H 3.362487 0.000000 23 H 2.181813 2.862140 0.000000 24 H 2.175730 2.367973 1.768150 0.000000 25 H 2.896305 3.771852 4.308350 4.327983 0.000000 26 H 3.489818 4.327891 4.296113 4.981185 1.771053 27 H 2.179019 4.941955 3.864256 4.331588 2.454003 28 H 2.173485 4.331330 2.704581 3.831644 3.085856 29 H 1.106882 3.480297 3.085719 2.449028 2.714019 30 H 1.105278 4.262356 2.453415 2.542119 3.869903 26 27 28 29 30 26 H 0.000000 27 H 2.563883 0.000000 28 H 2.444418 1.770547 0.000000 29 H 3.834435 2.514092 3.088427 0.000000 30 H 4.331140 2.496307 2.513179 1.769982 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7367461 0.6644326 0.5894157 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.2160290446 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_bis_cyclohexane\bis_cyclohexene_IRC_attempt1.chk" B after Tr= -0.000318 -0.000004 0.000212 Rot= 1.000000 0.000056 0.000035 0.000034 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.854240055557E-01 A.U. after 15 cycles NFock= 14 Conv=0.80D-08 -V/T= 1.0020 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.61D-03 Max=8.61D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.51D-03 Max=3.39D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=3.34D-04 Max=6.58D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=9.42D-05 Max=1.76D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.88D-05 Max=2.57D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=3.60D-06 Max=5.66D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=9.48D-07 Max=1.87D-05 NDo= 93 LinEq1: Iter= 7 NonCon= 88 RMS=1.83D-07 Max=2.09D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 26 RMS=2.73D-08 Max=2.99D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=4.46D-09 Max=4.26D-08 NDo= 93 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 0.000417812 0.001035195 -0.000318024 2 6 0.000133558 -0.000285126 0.000984970 3 6 0.000631827 0.000022268 -0.000530063 4 6 0.000800085 -0.000125541 -0.001780452 5 6 -0.001637931 0.003977252 -0.001368993 6 6 -0.016694445 -0.003595154 -0.002420113 7 1 0.000063832 -0.000020292 -0.000112611 8 1 -0.000032997 -0.000014874 0.000169581 9 1 0.000134479 -0.000059877 0.000095163 10 1 0.000218653 -0.000033529 -0.000325273 11 1 0.000087535 0.000071016 0.000081373 12 1 -0.000068951 -0.000166381 -0.000058619 13 1 0.000221283 0.000040987 -0.000065458 14 1 -0.002512816 -0.000840873 0.000091434 15 1 0.000056876 -0.000028472 -0.000079253 16 6 0.005580515 -0.001375383 -0.001131175 17 6 0.009221424 -0.004707667 0.000450340 18 6 0.002096119 0.005101294 0.001557880 19 6 -0.001106851 0.001621533 0.001485354 20 6 0.000406058 -0.000350676 0.000627984 21 6 0.002681142 -0.001443593 0.001053578 22 1 -0.001474741 0.001447416 0.001346999 23 1 0.000182850 -0.000006785 -0.000205432 24 1 0.000491337 -0.000088783 -0.000035090 25 1 -0.000234054 0.000137123 0.000036405 26 1 -0.000168007 0.000210791 0.000091376 27 1 -0.000047909 -0.000103316 0.000020067 28 1 0.000097344 0.000016450 0.000071783 29 1 0.000247080 -0.000219660 0.000124919 30 1 0.000208898 -0.000215345 0.000141349 ------------------------------------------------------------------- Cartesian Forces: Max 0.016694445 RMS 0.002428260 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 = 0.000000270 at pt 12 Maximum DWI gradient std dev = 0.009029834 at pt 12 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17518 NET REACTION COORDINATE UP TO THIS POINT = 0.70071 # 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 1.500854 -1.426941 -0.696333 2 6 0 2.725494 -0.511790 -1.001014 3 6 0 2.544952 0.972921 -0.607376 4 6 0 1.967676 1.202359 0.821184 5 6 0 0.823907 0.269305 0.890745 6 6 0 1.119593 -1.149105 0.726677 7 1 0 3.516823 1.490150 -0.691026 8 1 0 3.608344 -0.918707 -0.473523 9 1 0 2.950622 -0.570420 -2.081207 10 1 0 0.674900 -1.188851 -1.393806 11 1 0 1.760518 -2.485325 -0.864169 12 1 0 2.729459 0.978281 1.590787 13 1 0 1.674804 2.257177 0.958921 14 1 0 1.623552 -1.709576 1.500066 15 1 0 1.864790 1.455174 -1.335597 16 6 0 -2.267943 -1.322826 -0.028404 17 6 0 -1.063193 -0.944754 0.799592 18 6 0 -0.517294 0.370052 0.634506 19 6 0 -1.289096 1.527567 0.100979 20 6 0 -2.355042 1.065341 -0.907501 21 6 0 -3.169662 -0.111011 -0.352748 22 1 0 -0.933618 -1.515072 1.712248 23 1 0 -1.924437 -1.791123 -0.973647 24 1 0 -2.869975 -2.094140 0.489297 25 1 0 -1.769444 2.067422 0.942968 26 1 0 -0.606897 2.256471 -0.379862 27 1 0 -3.023908 1.908333 -1.159228 28 1 0 -1.863774 0.764901 -1.853068 29 1 0 -3.705798 0.206229 0.562064 30 1 0 -3.947025 -0.409826 -1.079479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.558870 0.000000 3 C 2.618663 1.546582 0.000000 4 C 3.071482 2.614001 1.557778 0.000000 5 C 2.419571 2.793724 2.387768 1.477713 0.000000 6 C 1.499170 2.443360 2.883461 2.501512 1.458162 7 H 3.545925 2.174870 1.104109 2.183909 3.353246 8 H 2.179326 1.106007 2.174161 2.977747 3.320495 9 H 2.180213 1.104959 2.172245 3.540169 3.749740 10 H 1.106958 2.194910 2.964595 3.506470 2.714331 11 H 1.102620 2.201078 3.555383 4.059846 3.397786 12 H 3.539136 2.989609 2.205899 1.105809 2.150310 13 H 4.042630 3.551405 2.204486 1.103352 2.163402 14 H 2.217906 2.984020 3.533565 3.009763 2.219612 15 H 2.974508 2.172949 1.107021 2.173983 2.728794 16 C 3.828943 5.151521 5.363733 5.003882 3.597118 17 C 3.007430 4.217084 4.321545 3.714395 2.245751 18 C 3.012182 3.737412 3.359029 2.627291 1.369171 19 C 4.141092 4.635763 3.938188 3.351271 2.582970 20 C 4.596085 5.320520 4.910047 4.657575 3.738058 21 C 4.864508 5.944219 5.822075 5.430957 4.199941 22 H 3.425739 4.664491 4.865308 4.073811 2.635861 23 H 3.455742 4.822790 5.267783 5.227896 3.908288 24 H 4.577665 6.002844 6.319097 5.863439 4.403612 25 H 5.058926 5.534968 4.713334 3.837868 3.156172 26 H 4.255619 4.376520 3.410779 3.030196 2.758708 27 H 5.640195 6.240005 5.673777 5.416303 4.657734 28 H 4.178867 4.839144 4.586054 4.692867 3.872693 29 H 5.600002 6.657348 6.405254 5.766084 4.542052 30 H 5.555242 6.673759 6.654370 6.418360 5.206226 6 7 8 9 10 6 C 0.000000 7 H 3.836961 0.000000 8 H 2.772624 2.420388 0.000000 9 H 3.401728 2.549341 1.771595 0.000000 10 H 2.166975 3.968308 3.086258 2.456396 0.000000 11 H 2.174181 4.349597 2.453845 2.562106 1.771984 12 H 2.804305 2.467514 2.938091 3.991357 4.222022 13 H 3.459040 2.589149 3.984559 4.343432 4.290716 14 H 1.079923 4.315508 2.908596 3.985512 3.089594 15 H 3.404492 1.773671 3.068952 2.416195 2.900016 16 C 3.475015 6.466485 5.906961 5.658050 3.246937 17 C 2.193543 5.396967 4.841979 4.954779 2.809190 18 C 2.235114 4.391555 4.462008 4.504001 2.822332 19 C 3.654840 4.870886 5.504473 5.209481 3.670230 20 C 4.432538 5.891190 6.299742 5.674801 3.807680 21 C 4.543182 6.883838 6.827029 6.376245 4.126281 22 H 2.306720 5.883325 5.075694 5.510897 3.513022 23 H 3.545336 6.360341 5.623424 5.146164 2.701078 24 H 4.106834 7.418321 6.654117 6.542825 4.114823 25 H 4.328899 5.563075 6.312212 6.195391 4.694534 26 H 3.975317 4.205845 5.278142 4.851992 3.813310 27 H 5.483901 6.570788 7.242176 6.533703 4.829986 28 H 4.383946 5.552221 5.889122 5.001354 3.236192 29 H 5.014820 7.442106 7.472254 7.204025 4.996217 30 H 5.429489 7.711668 7.596693 6.971856 4.697646 11 12 13 14 15 11 H 0.000000 12 H 4.354564 0.000000 13 H 5.081568 1.774014 0.000000 14 H 2.492019 2.907893 4.003823 0.000000 15 H 3.969969 3.088495 2.438056 4.256152 0.000000 16 C 4.275326 5.735059 5.416318 4.198753 5.148351 17 C 3.621437 4.325305 4.215968 2.879968 4.346467 18 C 3.948118 3.438869 2.910633 3.107615 3.276144 19 C 5.131760 4.320882 3.170662 4.573845 3.466408 20 C 5.435710 5.665789 4.598224 5.415326 4.259367 21 C 5.495962 6.305831 5.549563 5.381749 5.363267 22 H 3.851972 4.432798 4.647713 2.573319 5.093408 23 H 3.751373 5.992050 5.751356 4.325983 5.002768 24 H 4.840079 6.481258 6.309479 4.621831 6.192403 25 H 6.037706 4.673973 3.449509 5.107690 4.332939 26 H 5.322015 4.080257 2.645468 4.923268 2.768527 27 H 6.502464 6.444285 5.165864 6.462198 4.912823 28 H 4.967634 5.744864 4.759802 5.433966 3.827067 29 H 6.257732 6.562535 5.771894 5.740394 6.016014 30 H 6.077015 7.323428 6.547744 6.274929 6.109092 16 17 18 19 20 16 C 0.000000 17 C 1.509946 0.000000 18 C 2.523898 1.433170 0.000000 19 C 3.016559 2.579044 1.490023 0.000000 20 C 2.546320 2.936583 2.497704 1.538481 0.000000 21 C 1.544924 2.541697 2.870739 2.535219 1.534654 22 H 2.201647 1.083971 2.211006 3.461243 3.942342 23 H 1.109406 2.145333 3.039224 3.545728 2.889495 24 H 1.106969 2.163753 3.410049 3.970734 3.492638 25 H 3.561720 3.097185 2.131688 1.109560 2.184336 26 H 3.961562 3.441971 2.143723 1.108109 2.180184 27 H 3.505801 3.977623 3.444837 2.177770 1.105163 28 H 2.802027 3.255834 2.856035 2.174906 1.107116 29 H 2.180387 2.892151 3.193531 2.792666 2.173071 30 H 2.181203 3.483323 3.912673 3.494504 2.177178 21 22 23 24 25 21 C 0.000000 22 H 3.351938 0.000000 23 H 2.181485 2.876101 0.000000 24 H 2.175236 2.362288 1.768068 0.000000 25 H 2.895697 3.758279 4.311126 4.328462 0.000000 26 H 3.489051 4.325299 4.297850 4.980439 1.771196 27 H 2.179313 4.932990 3.863839 4.331411 2.453206 28 H 2.173367 4.333007 2.703760 3.830565 3.085980 29 H 1.106780 3.459881 3.085623 2.448590 2.712673 30 H 1.105315 4.253931 2.451539 2.541262 3.868967 26 27 28 29 30 26 H 0.000000 27 H 2.563310 0.000000 28 H 2.444352 1.770526 0.000000 29 H 3.833263 2.514951 3.088369 0.000000 30 H 4.330711 2.496470 2.513634 1.769852 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7349460 0.6655950 0.5900619 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.2596916223 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_bis_cyclohexane\bis_cyclohexene_IRC_attempt1.chk" B after Tr= -0.000317 0.000005 0.000200 Rot= 1.000000 0.000057 0.000035 0.000034 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.839237371674E-01 A.U. after 15 cycles NFock= 14 Conv=0.85D-08 -V/T= 1.0019 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.56D-03 Max=7.97D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.44D-03 Max=3.25D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=3.34D-04 Max=6.82D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=9.51D-05 Max=1.74D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.88D-05 Max=2.55D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=3.51D-06 Max=5.44D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=8.99D-07 Max=1.73D-05 NDo= 93 LinEq1: Iter= 7 NonCon= 89 RMS=1.68D-07 Max=1.94D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 25 RMS=2.43D-08 Max=2.68D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=4.01D-09 Max=3.91D-08 NDo= 93 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 0.000476922 0.001219601 -0.000308563 2 6 0.000128577 -0.000362386 0.001262916 3 6 0.000788258 0.000031203 -0.000680704 4 6 0.001023310 -0.000153292 -0.002203336 5 6 -0.001865698 0.004842185 -0.001643944 6 6 -0.021305809 -0.004356745 -0.003105042 7 1 0.000079757 -0.000025386 -0.000141595 8 1 -0.000040281 -0.000017016 0.000208963 9 1 0.000158476 -0.000078352 0.000120210 10 1 0.000275207 -0.000057541 -0.000407599 11 1 0.000117006 0.000085080 0.000118822 12 1 -0.000077338 -0.000198880 -0.000074944 13 1 0.000270768 0.000049616 -0.000082112 14 1 -0.003131558 -0.001028002 0.000090298 15 1 0.000071029 -0.000034716 -0.000099987 16 6 0.007046097 -0.001729476 -0.001407996 17 6 0.011951478 -0.005912397 0.000433356 18 6 0.002409563 0.006419231 0.001938607 19 6 -0.001415881 0.002078555 0.001880040 20 6 0.000506144 -0.000434869 0.000791044 21 6 0.003396366 -0.001818109 0.001343695 22 1 -0.001843793 0.001812334 0.001641850 23 1 0.000227180 -0.000013085 -0.000255328 24 1 0.000623853 -0.000105853 -0.000032088 25 1 -0.000298254 0.000178570 0.000045004 26 1 -0.000210952 0.000266641 0.000115689 27 1 -0.000060824 -0.000130086 0.000024444 28 1 0.000123285 0.000020691 0.000091380 29 1 0.000312094 -0.000275516 0.000157764 30 1 0.000265019 -0.000271998 0.000179156 ------------------------------------------------------------------- Cartesian Forces: Max 0.021305809 RMS 0.003083459 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 = 0.000000653 at pt 26 Maximum DWI gradient std dev = 0.006806305 at pt 24 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17518 NET REACTION COORDINATE UP TO THIS POINT = 0.87589 # 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 1.501207 -1.425986 -0.696555 2 6 0 2.725580 -0.512088 -0.999980 3 6 0 2.545586 0.972947 -0.607931 4 6 0 1.968515 1.202235 0.819424 5 6 0 0.822402 0.273182 0.889439 6 6 0 1.102294 -1.152564 0.724128 7 1 0 3.517588 1.489905 -0.692388 8 1 0 3.607948 -0.918867 -0.471522 9 1 0 2.952095 -0.571198 -2.080040 10 1 0 0.677517 -1.189473 -1.397769 11 1 0 1.761662 -2.484548 -0.862931 12 1 0 2.728782 0.976427 1.590063 13 1 0 1.677360 2.257634 0.958138 14 1 0 1.593744 -1.719512 1.501078 15 1 0 1.865471 1.454844 -1.336559 16 6 0 -2.262239 -1.324218 -0.029540 17 6 0 -1.053456 -0.949455 0.799783 18 6 0 -0.515366 0.375244 0.636067 19 6 0 -1.290254 1.529264 0.102498 20 6 0 -2.354636 1.064993 -0.906862 21 6 0 -3.166904 -0.112486 -0.351654 22 1 0 -0.951023 -1.498606 1.729165 23 1 0 -1.922240 -1.791277 -0.976103 24 1 0 -2.863937 -2.095143 0.489050 25 1 0 -1.772333 2.069176 0.943405 26 1 0 -0.608914 2.259040 -0.378738 27 1 0 -3.024507 1.907080 -1.159000 28 1 0 -1.862583 0.765102 -1.852187 29 1 0 -3.702787 0.203576 0.563590 30 1 0 -3.944468 -0.412454 -1.077752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557679 0.000000 3 C 2.617911 1.546424 0.000000 4 C 3.069872 2.611950 1.556575 0.000000 5 C 2.421431 2.794394 2.387708 1.477029 0.000000 6 C 1.500744 2.453123 2.894006 2.510876 1.462334 7 H 3.545170 2.174826 1.104159 2.183565 3.353597 8 H 2.178569 1.106033 2.173977 2.975459 3.321514 9 H 2.179396 1.105140 2.171805 3.538275 3.750517 10 H 1.107297 2.193547 2.964723 3.507547 2.718763 11 H 1.102756 2.199663 3.554410 4.057768 3.399719 12 H 3.536545 2.987308 2.205618 1.105839 2.149351 13 H 4.042042 3.550261 2.203818 1.103576 2.161879 14 H 2.219079 2.999035 3.550106 3.023526 2.222589 15 H 2.973461 2.172992 1.107105 2.173175 2.727523 16 C 3.823454 5.145838 5.359729 5.000298 3.593219 17 C 2.998736 4.208509 4.316294 3.709780 2.240921 18 C 3.014445 3.737343 3.357709 2.624347 1.365371 19 C 4.142975 4.637833 3.940542 3.352686 2.580762 20 C 4.595295 5.320193 4.910195 4.657095 3.734600 21 C 4.861636 5.941496 5.820343 5.428853 4.195667 22 H 3.450048 4.683894 4.878204 4.079936 2.643750 23 H 3.454211 4.820697 5.266683 5.227141 3.908363 24 H 4.572517 5.997163 6.315020 5.859560 4.399815 25 H 5.061788 5.538131 4.717287 3.841992 3.156131 26 H 4.258290 4.379948 3.414299 3.032420 2.756913 27 H 5.639617 6.240285 5.674700 5.416755 4.654507 28 H 4.177491 4.838254 4.585120 4.691044 3.868803 29 H 5.596874 6.654384 6.403636 5.764237 4.537440 30 H 5.552291 6.671245 6.652884 6.416374 5.202210 6 7 8 9 10 6 C 0.000000 7 H 3.850040 0.000000 8 H 2.786125 2.420564 0.000000 9 H 3.409268 2.548236 1.771538 0.000000 10 H 2.164312 3.967698 3.085220 2.453867 0.000000 11 H 2.174329 4.348406 2.452209 2.561131 1.771622 12 H 2.815655 2.468898 2.935167 3.989320 4.222079 13 H 3.466254 2.588452 3.982620 4.342554 4.293313 14 H 1.080095 4.337375 2.930733 3.998518 3.086054 15 H 3.409904 1.773606 3.069042 2.416271 2.899550 16 C 3.452183 6.462589 5.900742 5.653395 3.245362 17 C 2.166619 5.391799 4.831753 4.947818 2.807688 18 C 2.226831 4.389986 4.461299 4.505139 2.829805 19 C 3.647316 4.873268 5.505926 5.212767 3.676201 20 C 4.419056 5.891483 6.299018 5.675814 3.810192 21 C 4.523840 6.882310 6.823726 6.374942 4.127206 22 H 2.312133 5.896067 5.095423 5.532130 3.539128 23 H 3.527966 6.359118 5.621270 5.144551 2.701612 24 H 4.083467 7.414326 6.647677 6.538261 4.113663 25 H 4.323329 5.567283 6.314891 6.199438 4.701240 26 H 3.972857 4.209272 5.281063 4.856487 3.819106 27 H 5.471570 6.571969 7.242103 6.535285 4.832249 28 H 4.370965 5.551280 5.888012 5.001873 3.237122 29 H 4.995367 7.440829 7.468479 7.202535 4.997457 30 H 5.409653 7.710366 7.593612 6.970822 4.697756 11 12 13 14 15 11 H 0.000000 12 H 4.350960 0.000000 13 H 5.080521 1.773784 0.000000 14 H 2.490385 2.926485 4.014906 0.000000 15 H 3.969119 3.088577 2.438338 4.266445 0.000000 16 C 4.269976 5.729431 5.415313 4.167452 5.144849 17 C 3.611928 4.317278 4.215193 2.844728 4.343356 18 C 3.950983 3.434534 2.907777 3.095899 3.274930 19 C 5.133900 4.321010 3.173228 4.563772 3.469152 20 C 5.435540 5.664241 4.599741 5.398273 4.259803 21 C 5.493528 6.301993 5.549768 5.355271 5.362029 22 H 3.879396 4.436903 4.648895 2.564501 5.104328 23 H 3.750276 5.989775 5.752572 4.301595 5.001397 24 H 4.834838 6.474973 6.307939 4.586526 6.188905 25 H 6.040562 4.676784 3.454869 5.098592 4.336964 26 H 5.325007 4.081849 2.648451 4.920801 2.772496 27 H 6.502420 6.443896 5.168435 6.446427 4.914054 28 H 4.967293 5.742332 4.759913 5.418845 3.826225 29 H 6.254693 6.558660 5.772417 5.712302 6.015125 30 H 6.074508 7.319733 6.548219 6.247444 6.108123 16 17 18 19 20 16 C 0.000000 17 C 1.513069 0.000000 18 C 2.526415 1.439157 0.000000 19 C 3.017374 2.585793 1.488929 0.000000 20 C 2.546873 2.943417 2.497859 1.538592 0.000000 21 C 1.546115 2.548134 2.871259 2.534445 1.534436 22 H 2.200622 1.084348 2.212685 3.453856 3.935836 23 H 1.108930 2.148772 3.045029 3.548066 2.889643 24 H 1.106933 2.164947 3.411776 3.970167 3.492051 25 H 3.563952 3.106372 2.131626 1.109519 2.184250 26 H 3.961712 3.446878 2.141790 1.108325 2.179956 27 H 3.506853 3.985180 3.444499 2.177557 1.105174 28 H 2.801254 3.259959 2.856289 2.175384 1.107109 29 H 2.182003 2.899003 3.192863 2.791123 2.172965 30 H 2.181732 3.488761 3.913615 3.494010 2.177066 21 22 23 24 25 21 C 0.000000 22 H 3.340848 0.000000 23 H 2.181161 2.889186 0.000000 24 H 2.174741 2.356476 1.767994 0.000000 25 H 2.895109 3.744468 4.313940 4.328925 0.000000 26 H 3.488292 4.322059 4.299620 4.979668 1.771343 27 H 2.179617 4.923365 3.863455 4.331239 2.452411 28 H 2.173250 4.333750 2.702989 3.829504 3.086113 29 H 1.106679 3.439213 3.085521 2.448129 2.711342 30 H 1.105352 4.244905 2.449672 2.540444 3.868040 26 27 28 29 30 26 H 0.000000 27 H 2.562767 0.000000 28 H 2.444297 1.770506 0.000000 29 H 3.832096 2.515811 3.088307 0.000000 30 H 4.330290 2.496630 2.514087 1.769720 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7332017 0.6667646 0.5907081 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.3062898331 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_bis_cyclohexane\bis_cyclohexene_IRC_attempt1.chk" B after Tr= -0.000312 0.000011 0.000186 Rot= 1.000000 0.000056 0.000034 0.000033 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.820858762562E-01 A.U. after 15 cycles NFock= 14 Conv=0.65D-08 -V/T= 1.0019 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.56D-03 Max=7.52D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.36D-03 Max=3.07D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=3.28D-04 Max=6.93D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=9.37D-05 Max=1.67D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.87D-05 Max=2.50D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=3.36D-06 Max=5.32D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=8.36D-07 Max=1.56D-05 NDo= 93 LinEq1: Iter= 7 NonCon= 88 RMS=1.52D-07 Max=1.86D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 20 RMS=2.13D-08 Max=2.05D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=3.46D-09 Max=2.76D-08 NDo= 93 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 0.000443549 0.001350460 -0.000262287 2 6 0.000101285 -0.000443875 0.001557745 3 6 0.000935546 0.000033918 -0.000834280 4 6 0.001245423 -0.000187788 -0.002564545 5 6 -0.001964095 0.005528811 -0.001861846 6 6 -0.025701408 -0.004951826 -0.003770540 7 1 0.000094603 -0.000030448 -0.000168318 8 1 -0.000049064 -0.000019695 0.000248467 9 1 0.000177115 -0.000100430 0.000146614 10 1 0.000328870 -0.000086193 -0.000488334 11 1 0.000144803 0.000096780 0.000163450 12 1 -0.000078249 -0.000226333 -0.000091870 13 1 0.000314945 0.000055720 -0.000096658 14 1 -0.003684206 -0.001179706 0.000068084 15 1 0.000084575 -0.000040756 -0.000120011 16 6 0.008459802 -0.002058251 -0.001654430 17 6 0.014587951 -0.006921419 0.000381789 18 6 0.002543970 0.007606887 0.002266850 19 6 -0.001726035 0.002533440 0.002249248 20 6 0.000596363 -0.000512437 0.000947298 21 6 0.004103472 -0.002195251 0.001627985 22 1 -0.002150746 0.002141252 0.001840747 23 1 0.000277643 -0.000019238 -0.000298268 24 1 0.000755817 -0.000122800 -0.000026339 25 1 -0.000360129 0.000218795 0.000053765 26 1 -0.000252125 0.000321042 0.000140355 27 1 -0.000075439 -0.000157430 0.000028085 28 1 0.000148661 0.000025393 0.000110655 29 1 0.000376633 -0.000330820 0.000190254 30 1 0.000320472 -0.000327802 0.000216334 ------------------------------------------------------------------- Cartesian Forces: Max 0.025701408 RMS 0.003698175 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 = 0.000000929 at pt 18 Maximum DWI gradient std dev = 0.005392446 at pt 16 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17518 NET REACTION COORDINATE UP TO THIS POINT = 1.05108 # 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 1.501456 -1.425102 -0.696706 2 6 0 2.725628 -0.512397 -0.998901 3 6 0 2.546219 0.972968 -0.608504 4 6 0 1.969372 1.202103 0.817709 5 6 0 0.821096 0.276876 0.888201 6 6 0 1.084788 -1.155847 0.721534 7 1 0 3.518351 1.489656 -0.693746 8 1 0 3.607534 -0.919028 -0.469507 9 1 0 2.953479 -0.572046 -2.078836 10 1 0 0.680147 -1.190236 -1.401765 11 1 0 1.762840 -2.483804 -0.861511 12 1 0 2.728221 0.974647 1.589313 13 1 0 1.679863 2.258061 0.957368 14 1 0 1.564314 -1.729002 1.501670 15 1 0 1.866153 1.454515 -1.337530 16 6 0 -2.256479 -1.325609 -0.030658 17 6 0 -1.043492 -0.954054 0.799911 18 6 0 -0.513690 0.380397 0.637592 19 6 0 -1.291441 1.531002 0.104023 20 6 0 -2.354236 1.064648 -0.906218 21 6 0 -3.164098 -0.113990 -0.350540 22 1 0 -0.968017 -1.482108 1.744679 23 1 0 -1.919949 -1.791450 -0.978497 24 1 0 -2.857774 -2.096132 0.488887 25 1 0 -1.775262 2.070972 0.943847 26 1 0 -0.610946 2.261642 -0.377587 27 1 0 -3.025138 1.905796 -1.158779 28 1 0 -1.861373 0.765311 -1.851289 29 1 0 -3.699723 0.200888 0.565141 30 1 0 -3.941863 -0.415122 -1.075995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556582 0.000000 3 C 2.617259 1.546255 0.000000 4 C 3.068323 2.609886 1.555423 0.000000 5 C 2.423128 2.794879 2.387618 1.476331 0.000000 6 C 1.502503 2.462982 2.904589 2.520252 1.466290 7 H 3.544529 2.174798 1.104207 2.183236 3.353890 8 H 2.177910 1.106058 2.173789 2.973163 3.322318 9 H 2.178614 1.105321 2.171360 3.536389 3.751138 10 H 1.107618 2.192204 2.964951 3.508768 2.723275 11 H 1.102875 2.198245 3.553444 4.055656 3.401430 12 H 3.534067 2.984989 2.205341 1.105876 2.148388 13 H 4.041469 3.549091 2.203178 1.103796 2.160407 14 H 2.220172 3.013575 3.566177 3.036981 2.225369 15 H 2.972516 2.173042 1.107184 2.172423 2.726327 16 C 3.817799 5.140058 5.355676 4.996686 3.589390 17 C 2.989734 4.199649 4.310809 3.704954 2.235994 18 C 3.016785 3.737429 3.356626 2.621687 1.362048 19 C 4.144875 4.639910 3.942935 3.354166 2.578872 20 C 4.594465 5.319838 4.910346 4.656652 3.731388 21 C 4.858626 5.938685 5.818569 5.426733 4.191542 22 H 3.473025 4.702189 4.890268 4.085648 2.651132 23 H 3.452481 4.818483 5.265506 5.226331 3.908434 24 H 4.567143 5.991336 6.310847 5.855581 4.395987 25 H 5.064664 5.541307 4.721293 3.846184 3.156414 26 H 4.261004 4.383384 3.417850 3.034699 2.755405 27 H 5.639011 6.240556 5.675649 5.417271 4.651562 28 H 4.176074 4.837322 4.584158 4.689238 3.865102 29 H 5.593600 6.651326 6.401980 5.762366 4.532984 30 H 5.549202 6.668646 6.651357 6.414377 5.198336 6 7 8 9 10 6 C 0.000000 7 H 3.863151 0.000000 8 H 2.799805 2.420743 0.000000 9 H 3.416856 2.547189 1.771475 0.000000 10 H 2.161785 3.967179 3.084194 2.451249 0.000000 11 H 2.174685 4.347223 2.450527 2.560140 1.771276 12 H 2.827175 2.470202 2.932224 3.987270 4.222306 13 H 3.473399 2.587791 3.980676 4.341675 4.296008 14 H 1.080308 4.358655 2.952346 4.011029 3.082524 15 H 3.415299 1.773542 3.069133 2.416354 2.899215 16 C 3.429092 6.458642 5.894450 5.648588 3.243768 17 C 2.139262 5.386385 4.821275 4.940535 2.806081 18 C 2.218609 4.388652 4.460791 4.506372 2.837448 19 C 3.639635 4.875679 5.507408 5.216036 3.682349 20 C 4.405345 5.891778 6.298284 5.676763 3.812813 21 C 4.504203 6.880741 6.820355 6.373505 4.128147 22 H 2.316739 5.908028 5.114229 5.552081 3.563950 23 H 3.510347 6.357817 5.619008 5.142760 2.702057 24 H 4.059810 7.410227 6.641107 6.533506 4.112432 25 H 4.317600 5.571533 6.317607 6.203479 4.708121 26 H 3.970241 4.212720 5.284003 4.860984 3.825091 27 H 5.459005 6.573179 7.242035 6.536824 4.834624 28 H 4.357767 5.550317 5.886872 5.002309 3.238141 29 H 4.975614 7.439510 7.464630 7.200912 4.998720 30 H 5.389527 7.709026 7.590463 6.969652 4.697861 11 12 13 14 15 11 H 0.000000 12 H 4.347342 0.000000 13 H 5.079418 1.773573 0.000000 14 H 2.488727 2.944839 4.025703 0.000000 15 H 3.968328 3.088664 2.438636 4.276324 0.000000 16 C 4.264581 5.723873 5.414210 4.136329 5.141313 17 C 3.602216 4.309161 4.214159 2.809567 4.340034 18 C 3.953928 3.430582 2.905091 3.084525 3.273911 19 C 5.136103 4.321262 3.175762 4.553722 3.471935 20 C 5.435423 5.662786 4.601211 5.381212 4.260248 21 C 5.491069 6.298221 5.549884 5.328868 5.360764 22 H 3.905534 4.440941 4.649730 2.555917 5.114322 23 H 3.749130 5.987523 5.753673 4.277291 4.999976 24 H 4.829486 6.468691 6.306237 4.551415 6.185336 25 H 6.043465 4.679735 3.460213 5.089572 4.341037 26 H 5.328067 4.083515 2.651400 4.918191 2.776502 27 H 6.502438 6.443617 5.170996 6.430616 4.915317 28 H 4.967024 5.739856 4.759959 5.403635 3.825363 29 H 6.251600 6.554853 5.772845 5.684334 6.014209 30 H 6.071992 7.316102 6.548608 6.220018 6.107126 16 17 18 19 20 16 C 0.000000 17 C 1.516322 0.000000 18 C 2.528701 1.444921 0.000000 19 C 3.018222 2.592535 1.487779 0.000000 20 C 2.547448 2.950268 2.497831 1.538703 0.000000 21 C 1.547294 2.554646 2.871496 2.533667 1.534224 22 H 2.199192 1.084954 2.213815 3.446039 3.928718 23 H 1.108449 2.152241 3.050611 3.550431 2.889831 24 H 1.106883 2.166264 3.413216 3.969587 3.491476 25 H 3.566229 3.115603 2.131525 1.109484 2.184180 26 H 3.961882 3.451709 2.139890 1.108538 2.179749 27 H 3.507916 3.992759 3.444005 2.177348 1.105182 28 H 2.800492 3.264047 2.856386 2.175857 1.107102 29 H 2.183604 2.905954 3.191908 2.789561 2.172859 30 H 2.182255 3.494284 3.914282 3.493505 2.176948 21 22 23 24 25 21 C 0.000000 22 H 3.329334 0.000000 23 H 2.180851 2.901303 0.000000 24 H 2.174250 2.350579 1.767927 0.000000 25 H 2.894540 3.730597 4.316786 4.329385 0.000000 26 H 3.487541 4.318238 4.301411 4.978876 1.771489 27 H 2.179930 4.913218 3.863105 4.331079 2.451634 28 H 2.173133 4.333586 2.702262 3.828459 3.086252 29 H 1.106578 3.418480 3.085422 2.447651 2.710014 30 H 1.105388 4.235377 2.447840 2.539666 3.867115 26 27 28 29 30 26 H 0.000000 27 H 2.562266 0.000000 28 H 2.444253 1.770488 0.000000 29 H 3.830924 2.516680 3.088242 0.000000 30 H 4.329878 2.496778 2.514545 1.769584 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7315284 0.6679483 0.5913596 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.3571088731 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_bis_cyclohexane\bis_cyclohexene_IRC_attempt1.chk" B after Tr= -0.000301 0.000014 0.000171 Rot= 1.000000 0.000055 0.000034 0.000032 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.799429465134E-01 A.U. after 15 cycles NFock= 14 Conv=0.54D-08 -V/T= 1.0018 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.55D-03 Max=7.35D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.28D-03 Max=2.88D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=3.16D-04 Max=6.90D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=9.04D-05 Max=1.62D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.83D-05 Max=2.44D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=3.15D-06 Max=5.20D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=7.67D-07 Max=1.40D-05 NDo= 93 LinEq1: Iter= 7 NonCon= 86 RMS=1.37D-07 Max=1.79D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 19 RMS=1.92D-08 Max=2.08D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=2.95D-09 Max=2.13D-08 NDo= 93 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 0.000297254 0.001426781 -0.000184232 2 6 0.000049350 -0.000530588 0.001869062 3 6 0.001070463 0.000027990 -0.000987187 4 6 0.001461496 -0.000232677 -0.002851527 5 6 -0.001951150 0.006024796 -0.002021886 6 6 -0.029738784 -0.005367242 -0.004399273 7 1 0.000108065 -0.000035627 -0.000192163 8 1 -0.000060161 -0.000023421 0.000288605 9 1 0.000190189 -0.000126565 0.000174472 10 1 0.000378504 -0.000118459 -0.000567399 11 1 0.000169016 0.000105843 0.000215266 12 1 -0.000071442 -0.000249145 -0.000109095 13 1 0.000353332 0.000058940 -0.000108488 14 1 -0.004149673 -0.001292164 0.000027238 15 1 0.000097270 -0.000046681 -0.000138878 16 6 0.009796895 -0.002351058 -0.001863606 17 6 0.017017864 -0.007669373 0.000291562 18 6 0.002510701 0.008622726 0.002533299 19 6 -0.002032856 0.002977318 0.002581679 20 6 0.000674737 -0.000582195 0.001094240 21 6 0.004793453 -0.002573435 0.001900515 22 1 -0.002372038 0.002411972 0.001937383 23 1 0.000335742 -0.000024727 -0.000333147 24 1 0.000885423 -0.000140449 -0.000018969 25 1 -0.000418119 0.000256161 0.000062878 26 1 -0.000291105 0.000373333 0.000165130 27 1 -0.000092125 -0.000185401 0.000030851 28 1 0.000173115 0.000030686 0.000129169 29 1 0.000440164 -0.000385281 0.000222133 30 1 0.000374418 -0.000382059 0.000252370 ------------------------------------------------------------------- Cartesian Forces: Max 0.029738784 RMS 0.004253152 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 = 0.000001087 at pt 28 Maximum DWI gradient std dev = 0.004387759 at pt 24 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17518 NET REACTION COORDINATE UP TO THIS POINT = 1.22626 # 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 1.501563 -1.424286 -0.696788 2 6 0 2.725635 -0.512722 -0.997762 3 6 0 2.546855 0.972980 -0.609099 4 6 0 1.970254 1.201957 0.816043 5 6 0 0.819973 0.280387 0.887026 6 6 0 1.067059 -1.158952 0.718886 7 1 0 3.519115 1.489399 -0.695104 8 1 0 3.607082 -0.919202 -0.467442 9 1 0 2.954780 -0.572990 -2.077573 10 1 0 0.682802 -1.191139 -1.405841 11 1 0 1.764035 -2.483091 -0.859879 12 1 0 2.727789 0.972923 1.588530 13 1 0 1.682329 2.258452 0.956613 14 1 0 1.535308 -1.738047 1.501841 15 1 0 1.866843 1.454184 -1.338516 16 6 0 -2.250625 -1.327001 -0.031760 17 6 0 -1.033328 -0.958493 0.799970 18 6 0 -0.512266 0.385503 0.639081 19 6 0 -1.292668 1.532794 0.105556 20 6 0 -2.353838 1.064304 -0.905566 21 6 0 -3.161219 -0.115540 -0.349400 22 1 0 -0.984351 -1.465759 1.758710 23 1 0 -1.917494 -1.791636 -0.980831 24 1 0 -2.851433 -2.097135 0.488793 25 1 0 -1.778241 2.072806 0.944302 26 1 0 -0.613008 2.264299 -0.376397 27 1 0 -3.025818 1.904465 -1.158567 28 1 0 -1.860137 0.765535 -1.850370 29 1 0 -3.696575 0.198135 0.566732 30 1 0 -3.939190 -0.417853 -1.074195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555598 0.000000 3 C 2.616718 1.546070 0.000000 4 C 3.066836 2.607799 1.554326 0.000000 5 C 2.424652 2.795173 2.387508 1.475627 0.000000 6 C 1.504437 2.472926 2.915214 2.529642 1.470040 7 H 3.544021 2.174788 1.104253 2.182925 3.354133 8 H 2.177365 1.106080 2.173592 2.970834 3.322885 9 H 2.177869 1.105501 2.170908 3.534508 3.751599 10 H 1.107918 2.190878 2.965283 3.510158 2.727900 11 H 1.102976 2.196824 3.552481 4.053495 3.402901 12 H 3.531702 2.982624 2.205065 1.105917 2.147435 13 H 4.040913 3.547883 2.202566 1.104012 2.158991 14 H 2.221161 3.027592 3.581754 3.050102 2.227953 15 H 2.971672 2.173099 1.107259 2.171736 2.725210 16 C 3.811908 5.134138 5.351546 4.993017 3.585588 17 C 2.980423 4.190507 4.305087 3.699907 2.230948 18 C 3.019170 3.737654 3.355786 2.619316 1.359186 19 C 4.146783 4.642004 3.945385 3.355727 2.577299 20 C 4.593559 5.319451 4.910501 4.656250 3.728404 21 C 4.855413 5.935754 5.816737 5.424581 4.187530 22 H 3.494418 4.719153 4.901365 4.090846 2.657902 23 H 3.450446 4.816072 5.264190 5.225413 3.908439 24 H 4.561458 5.985307 6.306543 5.851475 4.392087 25 H 5.067539 5.544499 4.725371 3.850460 3.157019 26 H 4.263769 4.386853 3.421460 3.037059 2.754194 27 H 5.638351 6.240823 5.676642 5.417872 4.648892 28 H 4.174577 4.836340 4.583161 4.687442 3.861566 29 H 5.590114 6.648138 6.400264 5.760448 4.528638 30 H 5.545911 6.665938 6.649775 6.412356 5.194570 6 7 8 9 10 6 C 0.000000 7 H 3.876301 0.000000 8 H 2.813640 2.420935 0.000000 9 H 3.424475 2.546202 1.771407 0.000000 10 H 2.159434 3.966750 3.083173 2.448514 0.000000 11 H 2.175228 4.346048 2.448791 2.559129 1.770953 12 H 2.838872 2.471422 2.929217 3.985183 4.222723 13 H 3.480477 2.587159 3.978704 4.340793 4.298828 14 H 1.080567 4.379323 2.973353 4.022993 3.079040 15 H 3.420677 1.773478 3.069228 2.416453 2.899003 16 C 3.405693 6.454614 5.888026 5.643592 3.242152 17 C 2.111489 5.380721 4.810538 4.932938 2.804430 18 C 2.210425 4.387558 4.460456 4.507696 2.845293 19 C 3.631801 4.878135 5.508916 5.219310 3.688714 20 C 4.391384 5.892078 6.297524 5.677655 3.815558 21 C 4.484226 6.879114 6.816869 6.371914 4.129102 22 H 2.320269 5.919068 5.131835 5.570535 3.587366 23 H 3.492404 6.356379 5.616551 5.140720 2.702364 24 H 4.035804 7.405992 6.634329 6.528504 4.111117 25 H 4.311706 5.575841 6.320351 6.207532 4.715214 26 H 3.967483 4.216217 5.286977 4.865524 3.831310 27 H 5.446192 6.574438 7.241969 6.538342 4.837125 28 H 4.344330 5.549322 5.885686 5.002669 3.239246 29 H 4.955507 7.438130 7.460654 7.199133 5.000007 30 H 5.369069 7.707634 7.587207 6.968332 4.697953 11 12 13 14 15 11 H 0.000000 12 H 4.343680 0.000000 13 H 5.078242 1.773384 0.000000 14 H 2.486992 2.962918 4.036197 0.000000 15 H 3.967593 3.088760 2.438957 4.285776 0.000000 16 C 4.259087 5.718356 5.412992 4.105384 5.137717 17 C 3.592316 4.300953 4.212846 2.774566 4.336487 18 C 3.956925 3.427021 2.902587 3.073496 3.273091 19 C 5.138368 4.321660 3.178284 4.543727 3.474771 20 C 5.435345 5.661431 4.602646 5.364162 4.260704 21 C 5.488535 6.294501 5.549908 5.302546 5.359458 22 H 3.930088 4.444785 4.650192 2.547313 5.123297 23 H 3.747852 5.985236 5.754618 4.253043 4.998449 24 H 4.823943 6.462383 6.304363 4.516493 6.181670 25 H 6.046402 4.682850 3.465568 5.080655 4.345180 26 H 5.331210 4.085281 2.654341 4.915467 2.780579 27 H 6.502503 6.443471 5.173582 6.414790 4.916631 28 H 4.966816 5.737430 4.759939 5.388347 3.824475 29 H 6.248396 6.551093 5.773173 5.656485 6.013256 30 H 6.069424 7.312521 6.548913 6.192657 6.106095 16 17 18 19 20 16 C 0.000000 17 C 1.519666 0.000000 18 C 2.530729 1.450420 0.000000 19 C 3.019099 2.599227 1.486591 0.000000 20 C 2.548044 2.957078 2.497618 1.538809 0.000000 21 C 1.548455 2.561161 2.871428 2.532878 1.534019 22 H 2.197382 1.085771 2.214408 3.437919 3.921106 23 H 1.107970 2.155719 3.055931 3.552812 2.890061 24 H 1.106821 2.167681 3.414350 3.969005 3.490921 25 H 3.568548 3.124821 2.131395 1.109455 2.184125 26 H 3.962070 3.456429 2.138041 1.108746 2.179564 27 H 3.508987 4.000302 3.443361 2.177144 1.105187 28 H 2.799737 3.268055 2.856317 2.176317 1.107094 29 H 2.185178 2.912915 3.190637 2.787968 2.172752 30 H 2.182767 3.499831 3.914653 3.492980 2.176824 21 22 23 24 25 21 C 0.000000 22 H 3.317525 0.000000 23 H 2.180562 2.912393 0.000000 24 H 2.173765 2.344636 1.767870 0.000000 25 H 2.893986 3.716848 4.319657 4.329854 0.000000 26 H 3.486796 4.313920 4.303212 4.978073 1.771633 27 H 2.180254 4.902704 3.862788 4.330936 2.450887 28 H 2.173020 4.332566 2.701575 3.827431 3.086399 29 H 1.106479 3.397869 3.085331 2.447163 2.708681 30 H 1.105422 4.225462 2.446068 2.538924 3.866189 26 27 28 29 30 26 H 0.000000 27 H 2.561820 0.000000 28 H 2.444222 1.770471 0.000000 29 H 3.829740 2.517565 3.088176 0.000000 30 H 4.329474 2.496904 2.515018 1.769448 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7299377 0.6691521 0.5920207 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.4132216415 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_bis_cyclohexane\bis_cyclohexene_IRC_attempt1.chk" B after Tr= -0.000285 0.000013 0.000157 Rot= 1.000000 0.000053 0.000033 0.000030 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.775353524270E-01 A.U. after 15 cycles NFock= 14 Conv=0.45D-08 -V/T= 1.0018 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.54D-03 Max=7.15D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.20D-03 Max=2.68D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=3.00D-04 Max=6.77D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=8.56D-05 Max=1.61D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.78D-05 Max=2.36D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=3.00D-06 Max=5.06D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=6.97D-07 Max=1.25D-05 NDo= 93 LinEq1: Iter= 7 NonCon= 86 RMS=1.25D-07 Max=1.72D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 14 RMS=1.74D-08 Max=2.03D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=2.57D-09 Max=2.19D-08 NDo= 93 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 0.000031839 0.001452764 -0.000080917 2 6 -0.000029147 -0.000624172 0.002194454 3 6 0.001190511 0.000012220 -0.001135262 4 6 0.001667245 -0.000290542 -0.003060863 5 6 -0.001858853 0.006341157 -0.002128996 6 6 -0.033319858 -0.005611019 -0.004979409 7 1 0.000119979 -0.000041176 -0.000212901 8 1 -0.000074246 -0.000028645 0.000329722 9 1 0.000197933 -0.000156780 0.000203761 10 1 0.000423120 -0.000153309 -0.000644115 11 1 0.000187971 0.000112143 0.000273801 12 1 -0.000057698 -0.000268050 -0.000126221 13 1 0.000385880 0.000059155 -0.000117217 14 1 -0.004516147 -0.001365062 -0.000028936 15 1 0.000108912 -0.000052594 -0.000156194 16 6 0.011040516 -0.002601850 -0.002033738 17 6 0.019160090 -0.008132697 0.000158296 18 6 0.002344361 0.009455008 0.002737067 19 6 -0.002332469 0.003403544 0.002871464 20 6 0.000740462 -0.000643940 0.001230343 21 6 0.005459036 -0.002950394 0.002156586 22 1 -0.002496878 0.002610343 0.001938767 23 1 0.000401672 -0.000029224 -0.000359891 24 1 0.001011079 -0.000159361 -0.000011074 25 1 -0.000471296 0.000289580 0.000072422 26 1 -0.000327701 0.000423122 0.000189701 27 1 -0.000111009 -0.000213962 0.000032757 28 1 0.000196339 0.000036665 0.000146659 29 1 0.000502263 -0.000438633 0.000253143 30 1 0.000426094 -0.000434291 0.000286792 ------------------------------------------------------------------- Cartesian Forces: Max 0.033319858 RMS 0.004737269 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 = 0.000001150 at pt 28 Maximum DWI gradient std dev = 0.003624997 at pt 24 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17518 NET REACTION COORDINATE UP TO THIS POINT = 1.40144 # 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 1.501494 -1.423538 -0.696805 2 6 0 2.725593 -0.513071 -0.996548 3 6 0 2.547494 0.972981 -0.609718 4 6 0 1.971163 1.201790 0.814429 5 6 0 0.819015 0.283720 0.885907 6 6 0 1.049106 -1.161879 0.716179 7 1 0 3.519883 1.489128 -0.696465 8 1 0 3.606571 -0.919399 -0.465295 9 1 0 2.956005 -0.574051 -2.076233 10 1 0 0.685488 -1.192186 -1.410034 11 1 0 1.765226 -2.482407 -0.858010 12 1 0 2.727494 0.971236 1.587708 13 1 0 1.684772 2.258803 0.955878 14 1 0 1.506789 -1.746643 1.501592 15 1 0 1.867541 1.453844 -1.339520 16 6 0 -2.244650 -1.328394 -0.032847 17 6 0 -1.022995 -0.962731 0.799951 18 6 0 -0.511081 0.390562 0.640533 19 6 0 -1.293943 1.534648 0.107099 20 6 0 -2.353444 1.063958 -0.904901 21 6 0 -3.158248 -0.117153 -0.348229 22 1 0 -0.999814 -1.449733 1.771223 23 1 0 -1.914821 -1.791828 -0.983105 24 1 0 -2.844871 -2.098174 0.488754 25 1 0 -1.781280 2.074677 0.944779 26 1 0 -0.615115 2.267031 -0.375158 27 1 0 -3.026564 1.903069 -1.158364 28 1 0 -1.858867 0.765779 -1.849424 29 1 0 -3.693316 0.195291 0.568376 30 1 0 -3.936432 -0.420668 -1.072341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554739 0.000000 3 C 2.616295 1.545867 0.000000 4 C 3.065414 2.605676 1.553289 0.000000 5 C 2.426002 2.795273 2.387387 1.474926 0.000000 6 C 1.506533 2.482940 2.925883 2.539049 1.473603 7 H 3.543659 2.174798 1.104298 2.182635 3.354340 8 H 2.176948 1.106098 2.173385 2.968449 3.323208 9 H 2.177166 1.105681 2.170450 3.532627 3.751903 10 H 1.108191 2.189566 2.965724 3.511740 2.732668 11 H 1.103062 2.195401 3.551521 4.051268 3.404119 12 H 3.529450 2.980192 2.204787 1.105962 2.146508 13 H 4.040370 3.546627 2.201981 1.104221 2.157634 14 H 2.222020 3.041034 3.596812 3.062857 2.230354 15 H 2.970926 2.173162 1.107328 2.171120 2.724173 16 C 3.805718 5.128040 5.347313 4.989267 3.581768 17 C 2.970802 4.181090 4.299132 3.694636 2.225764 18 C 3.021571 3.738000 3.355178 2.617225 1.356752 19 C 4.148686 4.644121 3.947903 3.357384 2.576034 20 C 4.592548 5.319026 4.910662 4.655891 3.725622 21 C 4.851942 5.932676 5.814831 5.422383 4.183588 22 H 3.514028 4.734612 4.911397 4.095453 2.663979 23 H 3.448016 4.813402 5.262683 5.224342 3.908320 24 H 4.555390 5.979025 6.302081 5.847222 4.388075 25 H 5.070395 5.547710 4.729533 3.854834 3.157930 26 H 4.266590 4.390378 3.425154 3.039521 2.753277 27 H 5.637611 6.241092 5.677693 5.418577 4.646483 28 H 4.172968 4.835300 4.582119 4.685653 3.858168 29 H 5.586354 6.644785 6.398470 5.758464 4.524354 30 H 5.542366 6.663097 6.648126 6.410300 5.190874 6 7 8 9 10 6 C 0.000000 7 H 3.889491 0.000000 8 H 2.827596 2.421148 0.000000 9 H 3.432108 2.545276 1.771334 0.000000 10 H 2.157294 3.966412 3.082154 2.445641 0.000000 11 H 2.175935 4.344883 2.446992 2.558094 1.770660 12 H 2.850742 2.472557 2.926106 3.983038 4.223345 13 H 3.487491 2.586556 3.976683 4.339907 4.301794 14 H 1.080878 4.399343 2.993670 4.034357 3.075634 15 H 3.426038 1.773414 3.069328 2.416579 2.898913 16 C 3.381952 6.450478 5.881418 5.638375 3.240510 17 C 2.083334 5.374813 4.799542 4.925032 2.802783 18 C 2.202266 4.386693 4.460259 4.509099 2.853365 19 C 3.623826 4.880646 5.510446 5.222606 3.695330 20 C 4.377168 5.892383 6.296724 5.678498 3.818436 21 C 4.463882 6.877415 6.813228 6.370152 4.130064 22 H 2.322510 5.929085 5.148014 5.587329 3.609290 23 H 3.474085 6.354749 5.613824 5.138370 2.702488 24 H 4.011412 7.401592 6.627279 6.523210 4.109701 25 H 4.305651 5.580222 6.323111 6.211613 4.722550 26 H 3.964602 4.219784 5.289999 4.870143 3.837801 27 H 5.433130 6.575763 7.241902 6.539857 4.839759 28 H 4.330645 5.548288 5.884441 5.002956 3.240436 29 H 4.935010 7.436672 7.456498 7.197174 5.001312 30 H 5.348251 7.706182 7.583808 6.966851 4.698023 11 12 13 14 15 11 H 0.000000 12 H 4.339948 0.000000 13 H 5.076981 1.773219 0.000000 14 H 2.485128 2.980672 4.046367 0.000000 15 H 3.966912 3.088865 2.439307 4.294785 0.000000 16 C 4.253440 5.712855 5.411647 4.074646 5.134039 17 C 3.582238 4.292663 4.211246 2.739822 4.332709 18 C 3.959944 3.423842 2.900265 3.062820 3.272464 19 C 5.140690 4.322221 3.180813 4.533827 3.477675 20 C 5.435288 5.660179 4.604057 5.347158 4.261176 21 C 5.485882 6.290819 5.549838 5.276329 5.358101 22 H 3.952813 4.448325 4.650272 2.538488 5.131199 23 H 3.746371 5.982866 5.755375 4.228851 4.996767 24 H 4.818133 6.456023 6.302310 4.481781 6.177883 25 H 6.049361 4.686148 3.470957 5.071876 4.349408 26 H 5.334447 4.087170 2.657293 4.912662 2.784753 27 H 6.502605 6.443478 5.176220 6.398989 4.918016 28 H 4.966655 5.735049 4.759855 5.373008 3.823552 29 H 6.245025 6.547361 5.773394 5.628774 6.012251 30 H 6.066764 7.308979 6.549136 6.165388 6.105022 16 17 18 19 20 16 C 0.000000 17 C 1.523058 0.000000 18 C 2.532491 1.455634 0.000000 19 C 3.020006 2.605832 1.485382 0.000000 20 C 2.548659 2.963796 2.497225 1.538907 0.000000 21 C 1.549590 2.567610 2.871048 2.532075 1.533824 22 H 2.195224 1.086774 2.214499 3.429628 3.913132 23 H 1.107497 2.159177 3.060966 3.555205 2.890333 24 H 1.106749 2.169172 3.415175 3.968429 3.490395 25 H 3.570904 3.133977 2.131247 1.109430 2.184088 26 H 3.962277 3.461012 2.136255 1.108947 2.179403 27 H 3.510061 4.007754 3.442581 2.176948 1.105188 28 H 2.798989 3.271943 2.856081 2.176759 1.107086 29 H 2.186714 2.919805 3.189038 2.786332 2.172646 30 H 2.183264 3.505343 3.914724 3.492433 2.176695 21 22 23 24 25 21 C 0.000000 22 H 3.305553 0.000000 23 H 2.180301 2.922429 0.000000 24 H 2.173289 2.338683 1.767827 0.000000 25 H 2.893446 3.703398 4.322549 4.330342 0.000000 26 H 3.486055 4.309208 4.305017 4.977265 1.771772 27 H 2.180586 4.891980 3.862506 4.330814 2.450182 28 H 2.172912 4.330767 2.700924 3.826422 3.086552 29 H 1.106384 3.377558 3.085253 2.446667 2.707333 30 H 1.105455 4.215277 2.444373 2.538218 3.865255 26 27 28 29 30 26 H 0.000000 27 H 2.561438 0.000000 28 H 2.444204 1.770455 0.000000 29 H 3.828536 2.518471 3.088109 0.000000 30 H 4.329080 2.497001 2.515510 1.769311 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7284379 0.6703814 0.5926952 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.4754856424 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_bis_cyclohexane\bis_cyclohexene_IRC_attempt1.chk" B after Tr= -0.000265 0.000009 0.000142 Rot= 1.000000 0.000051 0.000032 0.000028 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.749068184309E-01 A.U. after 15 cycles NFock= 14 Conv=0.41D-08 -V/T= 1.0017 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.52D-03 Max=6.94D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.15D-03 Max=2.48D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.82D-04 Max=6.55D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=7.99D-05 Max=1.57D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.70D-05 Max=2.26D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.82D-06 Max=4.85D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=6.74D-07 Max=1.13D-05 NDo= 93 LinEq1: Iter= 7 NonCon= 84 RMS=1.14D-07 Max=1.61D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 12 RMS=1.59D-08 Max=1.92D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=2.31D-09 Max=2.15D-08 NDo= 93 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 -0.000347230 0.001435571 0.000039896 2 6 -0.000135586 -0.000726264 0.002530031 3 6 0.001294009 -0.000014124 -0.001274410 4 6 0.001859010 -0.000362812 -0.003195883 5 6 -0.001721793 0.006502414 -0.002191199 6 6 -0.036384359 -0.005703433 -0.005504063 7 1 0.000130299 -0.000047360 -0.000230593 8 1 -0.000091829 -0.000035729 0.000372008 9 1 0.000200917 -0.000190734 0.000234332 10 1 0.000461779 -0.000189727 -0.000717353 11 1 0.000200312 0.000115720 0.000338091 12 1 -0.000038424 -0.000283905 -0.000142813 13 1 0.000412897 0.000056449 -0.000122621 14 1 -0.004779608 -0.001400947 -0.000096218 15 1 0.000119317 -0.000058554 -0.000171666 16 6 0.012180091 -0.002808613 -0.002167318 17 6 0.020963473 -0.008319850 -0.000021087 18 6 0.002088016 0.010113402 0.002883007 19 6 -0.002621565 0.003807631 0.003117249 20 6 0.000793576 -0.000698199 0.001354909 21 6 0.006094282 -0.003323470 0.002392614 22 1 -0.002525968 0.002730598 0.001860604 23 1 0.000474581 -0.000032519 -0.000379151 24 1 0.001131344 -0.000179884 -0.000003678 25 1 -0.000519286 0.000318454 0.000082387 26 1 -0.000361926 0.000470227 0.000213731 27 1 -0.000132007 -0.000243001 0.000033922 28 1 0.000218105 0.000043385 0.000162923 29 1 0.000562552 -0.000490598 0.000283060 30 1 0.000475022 -0.000484128 0.000319286 ------------------------------------------------------------------- Cartesian Forces: Max 0.036384359 RMS 0.005145659 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 = 0.000001148 at pt 28 Maximum DWI gradient std dev = 0.003023564 at pt 24 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17518 NET REACTION COORDINATE UP TO THIS POINT = 1.57662 # 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 1.501223 -1.422854 -0.696758 2 6 0 2.725496 -0.513449 -0.995247 3 6 0 2.548139 0.972966 -0.610363 4 6 0 1.972103 1.201594 0.812868 5 6 0 0.818194 0.286886 0.884839 6 6 0 1.030938 -1.164632 0.713404 7 1 0 3.520657 1.488836 -0.697834 8 1 0 3.605981 -0.919629 -0.463036 9 1 0 2.957157 -0.575250 -2.074799 10 1 0 0.688206 -1.193377 -1.414371 11 1 0 1.766393 -2.481755 -0.855878 12 1 0 2.727339 0.969570 1.586845 13 1 0 1.687202 2.259109 0.955169 14 1 0 1.478836 -1.754790 1.500929 15 1 0 1.868252 1.453491 -1.340543 16 6 0 -2.238529 -1.329789 -0.033923 17 6 0 -1.012526 -0.966732 0.799842 18 6 0 -0.510116 0.395580 0.641950 19 6 0 -1.295274 1.536575 0.108653 20 6 0 -2.353051 1.063610 -0.904221 21 6 0 -3.155165 -0.118843 -0.347024 22 1 0 -1.014236 -1.434190 1.782230 23 1 0 -1.911880 -1.792023 -0.985326 24 1 0 -2.838051 -2.099270 0.488756 25 1 0 -1.784387 2.076580 0.945284 26 1 0 -0.617279 2.269853 -0.373862 27 1 0 -3.027388 1.901593 -1.158168 28 1 0 -1.857556 0.766048 -1.848448 29 1 0 -3.689923 0.192332 0.570085 30 1 0 -3.933577 -0.423583 -1.070423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554014 0.000000 3 C 2.615999 1.545645 0.000000 4 C 3.064055 2.603508 1.552312 0.000000 5 C 2.427178 2.795185 2.387266 1.474237 0.000000 6 C 1.508776 2.493001 2.936594 2.548473 1.477009 7 H 3.543453 2.174829 1.104339 2.182372 3.354525 8 H 2.176665 1.106112 2.173166 2.965987 3.323282 9 H 2.176505 1.105857 2.169987 3.530741 3.752053 10 H 1.108433 2.188269 2.966281 3.513527 2.737598 11 H 1.103134 2.193976 3.550563 4.048962 3.405077 12 H 3.527308 2.977674 2.204506 1.106010 2.145624 13 H 4.039840 3.545314 2.201424 1.104425 2.156335 14 H 2.222726 3.053848 3.611318 3.075215 2.232590 15 H 2.970274 2.173234 1.107390 2.170580 2.723217 16 C 3.799178 5.121728 5.342953 4.985416 3.577893 17 C 2.960877 4.171405 4.292952 3.689149 2.220433 18 C 3.023959 3.738440 3.354785 2.615393 1.354702 19 C 4.150579 4.646265 3.950501 3.359149 2.575060 20 C 4.591403 5.318557 4.910828 4.655577 3.723014 21 C 4.848165 5.929425 5.812837 5.420127 4.179675 22 H 3.531720 4.748446 4.920306 4.099419 2.669309 23 H 3.445117 4.810417 5.260944 5.223081 3.908029 24 H 4.548876 5.972449 6.297438 5.842802 4.383920 25 H 5.073222 5.550942 4.733791 3.859320 3.159128 26 H 4.269473 4.393977 3.428953 3.042105 2.752648 27 H 5.636769 6.241366 5.678815 5.419399 4.644315 28 H 4.171220 4.834194 4.581028 4.683865 3.854879 29 H 5.582268 6.641235 6.396582 5.756396 4.520081 30 H 5.538521 6.660103 6.646401 6.408201 5.187210 6 7 8 9 10 6 C 0.000000 7 H 3.902716 0.000000 8 H 2.841635 2.421388 0.000000 9 H 3.439734 2.544409 1.771257 0.000000 10 H 2.155392 3.966166 3.081134 2.442619 0.000000 11 H 2.176776 4.343733 2.445127 2.557040 1.770401 12 H 2.862778 2.473610 2.922858 3.980819 4.224180 13 H 3.494444 2.585980 3.974594 4.339019 4.304924 14 H 1.081247 4.418677 3.013204 4.045069 3.072337 15 H 3.431379 1.773349 3.069433 2.416740 2.898943 16 C 3.357854 6.446212 5.874578 5.632909 3.238830 17 C 2.054843 5.368668 4.788287 4.916829 2.801177 18 C 2.194131 4.386042 4.460160 4.510568 2.861680 19 C 3.615730 4.883225 5.511993 5.225939 3.702220 20 C 4.362701 5.892696 6.295868 5.679299 3.821451 21 C 4.443156 6.875631 6.809392 6.368202 4.131023 22 H 2.323313 5.938017 5.162596 5.602358 3.629677 23 H 3.455355 6.352885 5.610762 5.135661 2.702388 24 H 3.986613 7.397004 6.619895 6.517583 4.108165 25 H 4.299451 5.584691 6.325876 6.215734 4.730149 26 H 3.961623 4.223442 5.293078 4.874873 3.844595 27 H 5.419827 6.577170 7.241829 6.541387 4.842532 28 H 4.316712 5.547208 5.883121 5.003177 3.241708 29 H 4.914104 7.435120 7.452115 7.195017 5.002626 30 H 5.327062 7.704659 7.580232 6.965198 4.698059 11 12 13 14 15 11 H 0.000000 12 H 4.336122 0.000000 13 H 5.075623 1.773080 0.000000 14 H 2.483084 2.998046 4.056188 0.000000 15 H 3.966287 3.088982 2.439691 4.303333 0.000000 16 C 4.247592 5.707345 5.410162 4.044156 5.130258 17 C 3.571987 4.284301 4.209360 2.705447 4.328696 18 C 3.962958 3.421024 2.898112 3.052517 3.272016 19 C 5.143063 4.322958 3.183364 4.524069 3.480656 20 C 5.435235 5.659030 4.605453 5.330243 4.261665 21 C 5.483066 6.287157 5.549674 5.250258 5.356681 22 H 3.973525 4.451474 4.649973 2.529292 5.138010 23 H 3.744620 5.980369 5.755917 4.204736 4.994891 24 H 4.811989 6.449585 6.300073 4.447322 6.173955 25 H 6.052325 4.689643 3.476398 5.063276 4.353736 26 H 5.337791 4.089203 2.660277 4.909816 2.789047 27 H 6.502727 6.443652 5.178935 6.383258 4.919486 28 H 4.966531 5.732707 4.759707 5.357654 3.822590 29 H 6.241434 6.543635 5.773503 5.601234 6.011184 30 H 6.063972 7.305460 6.549276 6.138255 6.103900 16 17 18 19 20 16 C 0.000000 17 C 1.526452 0.000000 18 C 2.533991 1.460561 0.000000 19 C 3.020943 2.612324 1.484166 0.000000 20 C 2.549293 2.970375 2.496663 1.538994 0.000000 21 C 1.550691 2.573930 2.870363 2.531254 1.533640 22 H 2.192761 1.087936 2.214143 3.421299 3.904926 23 H 1.107036 2.162584 3.065710 3.557606 2.890649 24 H 1.106671 2.170704 3.415702 3.967871 3.489902 25 H 3.573295 3.143036 2.131089 1.109409 2.184069 26 H 3.962503 3.465441 2.134540 1.109141 2.179268 27 H 3.511133 4.015067 3.441680 2.176762 1.105185 28 H 2.798245 3.275674 2.855683 2.177181 1.107079 29 H 2.188201 2.926546 3.187107 2.784646 2.172540 30 H 2.183742 3.510760 3.914503 3.491860 2.176563 21 22 23 24 25 21 C 0.000000 22 H 3.293544 0.000000 23 H 2.180073 2.931412 0.000000 24 H 2.172827 2.332747 1.767798 0.000000 25 H 2.892918 3.690409 4.325460 4.330860 0.000000 26 H 3.485320 4.304212 4.306822 4.976461 1.771903 27 H 2.180928 4.881206 3.862258 4.330717 2.449527 28 H 2.172808 4.328285 2.700307 3.825433 3.086711 29 H 1.106293 3.357703 3.085191 2.446168 2.705963 30 H 1.105485 4.204938 2.442770 2.537546 3.864312 26 27 28 29 30 26 H 0.000000 27 H 2.561128 0.000000 28 H 2.444201 1.770440 0.000000 29 H 3.827306 2.519402 3.088045 0.000000 30 H 4.328698 2.497063 2.516030 1.769176 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7270339 0.6716407 0.5933859 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.5445571080 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_bis_cyclohexane\bis_cyclohexene_IRC_attempt1.chk" B after Tr= -0.000242 0.000002 0.000128 Rot= 1.000000 0.000048 0.000031 0.000025 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.721011882096E-01 A.U. after 15 cycles NFock= 14 Conv=0.29D-08 -V/T= 1.0017 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.50D-03 Max=6.72D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.10D-03 Max=2.28D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.63D-04 Max=6.25D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=7.36D-05 Max=1.52D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.62D-05 Max=2.14D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.69D-06 Max=4.53D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=6.41D-07 Max=1.01D-05 NDo= 93 LinEq1: Iter= 7 NonCon= 79 RMS=1.03D-07 Max=1.48D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 10 RMS=1.44D-08 Max=1.77D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=2.10D-09 Max=1.86D-08 NDo= 93 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 -0.000826375 0.001383568 0.000169803 2 6 -0.000270575 -0.000838478 0.002870910 3 6 0.001379814 -0.000051230 -0.001400975 4 6 0.002033930 -0.000449576 -0.003264075 5 6 -0.001569584 0.006537724 -0.002217403 6 6 -0.038898988 -0.005669312 -0.005969667 7 1 0.000139036 -0.000054497 -0.000245436 8 1 -0.000113247 -0.000044931 0.000415508 9 1 0.000199907 -0.000227859 0.000265920 10 1 0.000493630 -0.000226769 -0.000785689 11 1 0.000205033 0.000116722 0.000406706 12 1 -0.000015257 -0.000297686 -0.000158398 13 1 0.000434877 0.000051029 -0.000124667 14 1 -0.004941964 -0.001404116 -0.000170281 15 1 0.000128359 -0.000064609 -0.000185063 16 6 0.013209220 -0.002972467 -0.002269778 17 6 0.022400219 -0.008258903 -0.000247126 18 6 0.001782237 0.010618991 0.002979055 19 6 -0.002897532 0.004186956 0.003320744 20 6 0.000834672 -0.000745920 0.001467883 21 6 0.006694409 -0.003689751 0.002606012 22 1 -0.002468551 0.002774235 0.001722580 23 1 0.000552952 -0.000034478 -0.000392016 24 1 0.001244919 -0.000202167 0.000002225 25 1 -0.000562110 0.000342585 0.000092701 26 1 -0.000393909 0.000514636 0.000236900 27 1 -0.000154860 -0.000272346 0.000034552 28 1 0.000238251 0.000050833 0.000177823 29 1 0.000620683 -0.000540894 0.000311672 30 1 0.000520802 -0.000531292 0.000349579 ------------------------------------------------------------------- Cartesian Forces: Max 0.038898988 RMS 0.005477408 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 = 0.000001110 at pt 19 Maximum DWI gradient std dev = 0.002566947 at pt 47 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17518 NET REACTION COORDINATE UP TO THIS POINT = 1.75180 # 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 1.500724 -1.422233 -0.696654 2 6 0 2.725335 -0.513863 -0.993848 3 6 0 2.548789 0.972932 -0.611032 4 6 0 1.973076 1.201365 0.811361 5 6 0 0.817487 0.289898 0.883815 6 6 0 1.012574 -1.167218 0.710558 7 1 0 3.521440 1.488516 -0.699213 8 1 0 3.605291 -0.919906 -0.460640 9 1 0 2.958243 -0.576604 -2.073257 10 1 0 0.690952 -1.194716 -1.418867 11 1 0 1.767511 -2.481134 -0.853461 12 1 0 2.727325 0.967908 1.585939 13 1 0 1.689629 2.259365 0.954489 14 1 0 1.451528 -1.762487 1.499863 15 1 0 1.868976 1.453120 -1.341588 16 6 0 -2.232241 -1.331186 -0.034990 17 6 0 -1.001960 -0.970473 0.799630 18 6 0 -0.509347 0.400568 0.643337 19 6 0 -1.296667 1.538582 0.110220 20 6 0 -2.352661 1.063257 -0.903523 21 6 0 -3.151956 -0.120622 -0.345781 22 1 0 -1.027489 -1.419267 1.791776 23 1 0 -1.908634 -1.792215 -0.987500 24 1 0 -2.830942 -2.100442 0.488783 25 1 0 -1.787573 2.078516 0.945822 26 1 0 -0.619514 2.272782 -0.372502 27 1 0 -3.028304 1.900025 -1.157979 28 1 0 -1.856200 0.766347 -1.847439 29 1 0 -3.686374 0.189239 0.571868 30 1 0 -3.930610 -0.426616 -1.068434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553426 0.000000 3 C 2.615834 1.545405 0.000000 4 C 3.062758 2.601285 1.551396 0.000000 5 C 2.428186 2.794913 2.387156 1.473570 0.000000 6 C 1.511148 2.503083 2.947338 2.557911 1.480291 7 H 3.543410 2.174883 1.104378 2.182137 3.354702 8 H 2.176519 1.106121 2.172936 2.963428 3.323106 9 H 2.175887 1.106031 2.169519 3.528845 3.752057 10 H 1.108641 2.186988 2.966960 3.515531 2.742706 11 H 1.103194 2.192554 3.549612 4.046565 3.405774 12 H 3.525273 2.975055 2.204220 1.106059 2.144798 13 H 4.039322 3.543939 2.200892 1.104623 2.155094 14 H 2.223258 3.065981 3.625241 3.087145 2.234682 15 H 2.969715 2.173315 1.107446 2.170116 2.722340 16 C 3.792244 5.115172 5.338449 4.981446 3.573927 17 C 2.950657 4.161464 4.286562 3.683457 2.214951 18 C 3.026311 3.738947 3.354585 2.613796 1.352984 19 C 4.152452 4.648440 3.953188 3.361031 2.574356 20 C 4.590101 5.318036 4.911000 4.655308 3.720551 21 C 4.844041 5.925975 5.810742 5.417802 4.175753 22 H 3.547415 4.760583 4.928070 4.102720 2.673868 23 H 3.441686 4.807067 5.258935 5.221599 3.907525 24 H 4.541867 5.965538 6.292594 5.838200 4.379590 25 H 5.076008 5.554195 4.738159 3.863929 3.160591 26 H 4.272426 4.397668 3.432879 3.044830 2.752297 27 H 5.635806 6.241647 5.680019 5.420352 4.642363 28 H 4.169307 4.833013 4.579881 4.682073 3.851669 29 H 5.577810 6.637457 6.394583 5.754227 4.515773 30 H 5.534335 6.656935 6.644590 6.406048 5.183541 6 7 8 9 10 6 C 0.000000 7 H 3.915965 0.000000 8 H 2.855705 2.421662 0.000000 9 H 3.447329 2.543601 1.771175 0.000000 10 H 2.153752 3.966017 3.080112 2.439445 0.000000 11 H 2.177719 4.342601 2.443189 2.555969 1.770180 12 H 2.874966 2.474585 2.919444 3.978511 4.225236 13 H 3.501340 2.585434 3.972420 4.338127 4.308231 14 H 1.081679 4.437284 3.031865 4.055082 3.069173 15 H 3.436699 1.773283 3.069546 2.416945 2.899094 16 C 3.333399 6.441797 5.867461 5.627170 3.237097 17 C 2.026077 5.362303 4.776776 4.908341 2.799636 18 C 2.186027 4.385580 4.460119 4.512086 2.870249 19 C 3.607540 4.885881 5.513550 5.229324 3.709400 20 C 4.347997 5.893016 6.294940 5.680063 3.824605 21 C 4.422050 6.873751 6.805324 6.366053 4.131965 22 H 2.322589 5.945837 5.175460 5.615569 3.648520 23 H 3.436201 6.350749 5.607305 5.132550 2.702024 24 H 3.961402 7.392206 6.612122 6.511589 4.106484 25 H 4.293129 5.589262 6.328637 6.219908 4.738026 26 H 3.958577 4.227211 5.296226 4.879745 3.851720 27 H 5.406301 6.578673 7.241745 6.542947 4.845446 28 H 4.302544 5.546076 5.881712 5.003336 3.243058 29 H 4.892782 7.433461 7.447459 7.192644 5.003932 30 H 5.305503 7.703058 7.576447 6.963366 4.698044 11 12 13 14 15 11 H 0.000000 12 H 4.332183 0.000000 13 H 5.074159 1.772965 0.000000 14 H 2.480813 3.014983 4.065639 0.000000 15 H 3.965718 3.089111 2.440115 4.311407 0.000000 16 C 4.241497 5.701801 5.408529 4.013969 5.126357 17 C 3.561569 4.275882 4.207195 2.671557 4.324452 18 C 3.965942 3.418540 2.896108 3.042610 3.271729 19 C 5.145482 4.323878 3.185950 4.514503 3.483725 20 C 5.435167 5.657982 4.606841 5.313468 4.262172 21 C 5.480047 6.283501 5.549414 5.224384 5.355190 22 H 3.992101 4.454167 4.649313 2.519631 5.143742 23 H 3.742542 5.977707 5.756225 4.180735 4.992787 24 H 4.805447 6.443048 6.297648 4.413168 6.169870 25 H 6.055283 4.693346 3.481912 5.054902 4.358178 26 H 5.341249 4.091396 2.663311 4.906971 2.793485 27 H 6.502855 6.444004 5.181750 6.367653 4.921055 28 H 4.966428 5.730394 4.759496 5.342331 3.821580 29 H 6.237573 6.539893 5.773494 5.573908 6.010043 30 H 6.061010 7.301951 6.549336 6.111310 6.102723 16 17 18 19 20 16 C 0.000000 17 C 1.529802 0.000000 18 C 2.535243 1.465213 0.000000 19 C 3.021912 2.618682 1.482957 0.000000 20 C 2.549943 2.976774 2.495944 1.539068 0.000000 21 C 1.551751 2.580058 2.869386 2.530414 1.533467 22 H 2.190036 1.089230 2.213410 3.413057 3.896619 23 H 1.106591 2.165906 3.070168 3.560014 2.891009 24 H 1.106588 2.172242 3.415954 3.967343 3.489451 25 H 3.575722 3.151967 2.130931 1.109391 2.184068 26 H 3.962750 3.469707 2.132898 1.109327 2.179158 27 H 3.512199 4.022196 3.440676 2.176588 1.105179 28 H 2.797503 3.279214 2.855131 2.177580 1.107072 29 H 2.189628 2.933068 3.184850 2.782903 2.172436 30 H 2.184196 3.516026 3.914005 3.491258 2.176429 21 22 23 24 25 21 C 0.000000 22 H 3.281614 0.000000 23 H 2.179880 2.939368 0.000000 24 H 2.172380 2.326851 1.767786 0.000000 25 H 2.892402 3.678022 4.328389 4.331420 0.000000 26 H 3.484589 4.299043 4.308626 4.975673 1.772027 27 H 2.181277 4.870525 3.862041 4.330648 2.448929 28 H 2.172712 4.325224 2.699720 3.824466 3.086876 29 H 1.106207 3.338433 3.085149 2.445671 2.704562 30 H 1.105514 4.194552 2.441270 2.536905 3.863356 26 27 28 29 30 26 H 0.000000 27 H 2.560896 0.000000 28 H 2.444213 1.770426 0.000000 29 H 3.826045 2.520360 3.087983 0.000000 30 H 4.328329 2.497085 2.516583 1.769044 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7257282 0.6729338 0.5940951 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.6209148912 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_bis_cyclohexane\bis_cyclohexene_IRC_attempt1.chk" B after Tr= -0.000217 -0.000008 0.000116 Rot= 1.000000 0.000046 0.000030 0.000023 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.691606064360E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 1.0016 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.48D-03 Max=6.52D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.06D-03 Max=2.09D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.48D-04 Max=6.00D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=6.83D-05 Max=1.44D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.54D-05 Max=1.98D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.56D-06 Max=4.03D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=6.00D-07 Max=9.12D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 77 RMS=9.26D-08 Max=1.31D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 10 RMS=1.31D-08 Max=1.59D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.92D-09 Max=1.56D-08 NDo= 93 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 -0.001387231 0.001304878 0.000300360 2 6 -0.000433862 -0.000961888 0.003211635 3 6 0.001447289 -0.000099230 -0.001512065 4 6 0.002189905 -0.000550020 -0.003274669 5 6 -0.001423742 0.006475246 -0.002216063 6 6 -0.040847052 -0.005532996 -0.006374749 7 1 0.000146277 -0.000062841 -0.000257692 8 1 -0.000138652 -0.000056425 0.000460147 9 1 0.000195759 -0.000267466 0.000298186 10 1 0.000517866 -0.000263540 -0.000847602 11 1 0.000201473 0.000115334 0.000477832 12 1 0.000010144 -0.000310221 -0.000172599 13 1 0.000452437 0.000043224 -0.000123426 14 1 -0.005009168 -0.001379713 -0.000247091 15 1 0.000135952 -0.000070786 -0.000196260 16 6 0.014123975 -0.003096622 -0.002348157 17 6 0.023458152 -0.007986770 -0.000516947 18 6 0.001459361 0.010996291 0.003034116 19 6 -0.003158180 0.004540316 0.003485484 20 6 0.000864611 -0.000788252 0.001569621 21 6 0.007255376 -0.004046264 0.002794907 22 1 -0.002339200 0.002748153 0.001544629 23 1 0.000634933 -0.000035013 -0.000399830 24 1 0.001350575 -0.000226245 0.000005655 25 1 -0.000600043 0.000362008 0.000103254 26 1 -0.000423876 0.000556422 0.000258940 27 1 -0.000179215 -0.000301785 0.000034871 28 1 0.000256673 0.000058974 0.000191299 29 1 0.000676344 -0.000589244 0.000338766 30 1 0.000563116 -0.000575524 0.000377448 ------------------------------------------------------------------- Cartesian Forces: Max 0.040847052 RMS 0.005733637 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 = 0.000001059 at pt 19 Maximum DWI gradient std dev = 0.002195848 at pt 47 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17518 NET REACTION COORDINATE UP TO THIS POINT = 1.92698 # 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 1.499976 -1.421670 -0.696495 2 6 0 2.725100 -0.514322 -0.992343 3 6 0 2.549445 0.972875 -0.611727 4 6 0 1.974083 1.201095 0.809907 5 6 0 0.816867 0.292767 0.882830 6 6 0 0.994043 -1.169642 0.707635 7 1 0 3.522232 1.488157 -0.700608 8 1 0 3.604477 -0.920242 -0.458079 9 1 0 2.959266 -0.578131 -2.071590 10 1 0 0.693718 -1.196205 -1.423532 11 1 0 1.768554 -2.480548 -0.850742 12 1 0 2.727448 0.966233 1.584991 13 1 0 1.692063 2.259567 0.953845 14 1 0 1.424947 -1.769737 1.498406 15 1 0 1.869713 1.452729 -1.342653 16 6 0 -2.225768 -1.332587 -0.036054 17 6 0 -0.991335 -0.973937 0.799300 18 6 0 -0.508751 0.405541 0.644696 19 6 0 -1.298128 1.540677 0.111804 20 6 0 -2.352271 1.062898 -0.902803 21 6 0 -3.148608 -0.122501 -0.344498 22 1 0 -1.039494 -1.405073 1.799940 23 1 0 -1.905050 -1.792400 -0.989635 24 1 0 -2.823520 -2.101711 0.488818 25 1 0 -1.790848 2.080481 0.946400 26 1 0 -0.621834 2.275836 -0.371072 27 1 0 -3.029324 1.898349 -1.157794 28 1 0 -1.854793 0.766682 -1.846395 29 1 0 -3.682648 0.185991 0.573734 30 1 0 -3.927522 -0.429780 -1.066365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552977 0.000000 3 C 2.615802 1.545147 0.000000 4 C 3.061523 2.598998 1.550539 0.000000 5 C 2.429033 2.794462 2.387064 1.472931 0.000000 6 C 1.513627 2.513151 2.958103 2.567359 1.483484 7 H 3.543535 2.174961 1.104414 2.181932 3.354882 8 H 2.176510 1.106125 2.172692 2.960751 3.322679 9 H 2.175310 1.106200 2.169049 3.526933 3.751924 10 H 1.108814 2.185726 2.967770 3.517759 2.748001 11 H 1.103244 2.191136 3.548669 4.044069 3.406208 12 H 3.523343 2.972322 2.203928 1.106107 2.144039 13 H 4.038816 3.542496 2.200385 1.104815 2.153907 14 H 2.223594 3.077385 3.638555 3.098617 2.236653 15 H 2.969242 2.173405 1.107496 2.169730 2.721538 16 C 3.784876 5.108340 5.333781 4.977343 3.569839 17 C 2.940152 4.151279 4.279977 3.677578 2.209323 18 C 3.028610 3.739497 3.354554 2.612406 1.351550 19 C 4.154303 4.650648 3.955972 3.363039 2.573901 20 C 4.588621 5.317456 4.911176 4.655085 3.718202 21 C 4.839532 5.922303 5.808534 5.415397 4.171783 22 H 3.561091 4.771001 4.934699 4.105352 2.677653 23 H 3.437669 4.803309 5.256623 5.219869 3.906773 24 H 4.534318 5.958257 6.287531 5.833406 4.375065 25 H 5.078749 5.557474 4.742646 3.868676 3.162299 26 H 4.275457 4.401469 3.436951 3.047715 2.752216 27 H 5.634703 6.241935 5.681316 5.421447 4.640606 28 H 4.167209 4.831749 4.578672 4.680272 3.848510 29 H 5.572938 6.633421 6.392456 5.751940 4.511383 30 H 5.529772 6.653571 6.642684 6.403834 5.179832 6 7 8 9 10 6 C 0.000000 7 H 3.929222 0.000000 8 H 2.869748 2.421977 0.000000 9 H 3.454863 2.542847 1.771089 0.000000 10 H 2.152388 3.965969 3.079086 2.436124 0.000000 11 H 2.178733 4.341492 2.441178 2.554888 1.769999 12 H 2.887283 2.475490 2.915836 3.976101 4.226512 13 H 3.508180 2.584919 3.970144 4.337233 4.311725 14 H 1.082179 4.455126 3.049561 4.064349 3.066163 15 H 3.441991 1.773216 3.069668 2.417202 2.899371 16 C 3.308596 6.437215 5.860025 5.621137 3.235289 17 C 1.997105 5.355737 4.765015 4.899584 2.798176 18 C 2.177970 4.385285 4.460096 4.513641 2.879078 19 C 3.599291 4.888624 5.515109 5.232777 3.716884 20 C 4.333078 5.893345 6.293923 5.680797 3.827891 21 C 4.400574 6.871764 6.800988 6.363691 4.132871 22 H 2.320308 5.952551 5.186537 5.626958 3.665845 23 H 3.416621 6.348306 5.603400 5.129000 2.701353 24 H 3.935788 7.387183 6.603910 6.505198 4.104630 25 H 4.286715 5.593952 6.331384 6.224151 4.746190 26 H 3.955501 4.231113 5.299452 4.884789 3.859199 27 H 5.392576 6.580286 7.241641 6.544553 4.848497 28 H 4.288156 5.544885 5.880200 5.003438 3.244479 29 H 4.871048 7.431681 7.442484 7.190037 5.005209 30 H 5.283586 7.701370 7.572422 6.961345 4.697961 11 12 13 14 15 11 H 0.000000 12 H 4.328113 0.000000 13 H 5.072581 1.772873 0.000000 14 H 2.478268 3.031425 4.074701 0.000000 15 H 3.965208 3.089253 2.440584 4.318995 0.000000 16 C 4.235108 5.696201 5.406743 3.984142 5.122319 17 C 3.550986 4.267424 4.204766 2.638269 4.319985 18 C 3.968874 3.416359 2.894230 3.033125 3.271582 19 C 5.147940 4.324989 3.188586 4.505180 3.486889 20 C 5.435063 5.657032 4.608232 5.296886 4.262697 21 C 5.476782 6.279833 5.549058 5.198758 5.353617 22 H 4.008477 4.456359 4.648318 2.509456 5.148437 23 H 3.740080 5.974846 5.756282 4.156891 4.990422 24 H 4.798446 6.436390 6.295037 4.379378 6.165612 25 H 6.058221 4.697270 3.487520 5.046803 4.362745 26 H 5.344831 4.093767 2.666419 4.904174 2.798086 27 H 6.502972 6.444542 5.184689 6.352227 4.922734 28 H 4.966333 5.728102 4.759227 5.327082 3.820518 29 H 6.233391 6.536111 5.773363 5.546838 6.008817 30 H 6.057840 7.298436 6.549319 6.084609 6.101484 16 17 18 19 20 16 C 0.000000 17 C 1.533060 0.000000 18 C 2.536269 1.469609 0.000000 19 C 3.022917 2.624893 1.481764 0.000000 20 C 2.550608 2.982952 2.495083 1.539129 0.000000 21 C 1.552764 2.585932 2.868132 2.529556 1.533306 22 H 2.187093 1.090631 2.212374 3.405016 3.888326 23 H 1.106167 2.169112 3.074351 3.562433 2.891413 24 H 1.106504 2.173747 3.415958 3.966857 3.489045 25 H 3.578184 3.160748 2.130779 1.109375 2.184085 26 H 3.963023 3.473806 2.131331 1.109504 2.179075 27 H 3.513253 4.029100 3.439583 2.176430 1.105169 28 H 2.796763 3.282532 2.854432 2.177954 1.107065 29 H 2.190986 2.939299 3.182273 2.781095 2.172333 30 H 2.184621 3.521081 3.913245 3.490630 2.176294 21 22 23 24 25 21 C 0.000000 22 H 3.269857 0.000000 23 H 2.179725 2.946343 0.000000 24 H 2.171951 2.321012 1.767791 0.000000 25 H 2.891896 3.666353 4.331337 4.332035 0.000000 26 H 3.483865 4.293811 4.310430 4.974912 1.772143 27 H 2.181631 4.860062 3.861851 4.330608 2.448393 28 H 2.172624 4.321688 2.699160 3.823523 3.087047 29 H 1.106127 3.319838 3.085127 2.445178 2.703124 30 H 1.105540 4.184209 2.439880 2.536291 3.862384 26 27 28 29 30 26 H 0.000000 27 H 2.560749 0.000000 28 H 2.444240 1.770413 0.000000 29 H 3.824747 2.521347 3.087925 0.000000 30 H 4.327974 2.497059 2.517176 1.768916 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7245210 0.6742639 0.5948246 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.7048914432 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_bis_cyclohexane\bis_cyclohexene_IRC_attempt1.chk" B after Tr= -0.000189 -0.000019 0.000105 Rot= 1.000000 0.000043 0.000029 0.000020 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.661247804451E-01 A.U. after 14 cycles NFock= 13 Conv=0.68D-08 -V/T= 1.0015 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.46D-03 Max=6.36D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.03D-03 Max=1.92D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.33D-04 Max=5.75D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=6.40D-05 Max=1.33D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.45D-05 Max=1.80D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.44D-06 Max=3.78D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=5.56D-07 Max=8.11D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 75 RMS=8.27D-08 Max=1.12D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 4 RMS=1.17D-08 Max=1.39D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.74D-09 Max=1.29D-08 NDo= 93 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 -0.002009135 0.001206626 0.000423291 2 6 -0.000624257 -0.001097096 0.003546411 3 6 0.001496165 -0.000158195 -0.001605621 4 6 0.002325539 -0.000662455 -0.003237174 5 6 -0.001297623 0.006339216 -0.002194540 6 6 -0.042220561 -0.005315708 -0.006718661 7 1 0.000152116 -0.000072630 -0.000267625 8 1 -0.000168049 -0.000070282 0.000505742 9 1 0.000189351 -0.000308805 0.000330736 10 1 0.000533857 -0.000299199 -0.000901574 11 1 0.000189298 0.000111733 0.000549303 12 1 0.000036281 -0.000322191 -0.000185113 13 1 0.000466224 0.000033413 -0.000119060 14 1 -0.004989701 -0.001333068 -0.000323159 15 1 0.000142069 -0.000077103 -0.000205178 16 6 0.014921575 -0.003185504 -0.002410303 17 6 0.024133831 -0.007541633 -0.000824117 18 6 0.001142149 0.011267959 0.003056774 19 6 -0.003401836 0.004867422 0.003615892 20 6 0.000884391 -0.000826341 0.001660712 21 6 0.007773592 -0.004390068 0.002957955 22 1 -0.002154998 0.002662730 0.001344690 23 1 0.000718575 -0.000034049 -0.000403850 24 1 0.001447125 -0.000252137 0.000005610 25 1 -0.000633483 0.000376947 0.000113923 26 1 -0.000452064 0.000595712 0.000279647 27 1 -0.000204651 -0.000331094 0.000035120 28 1 0.000273306 0.000067742 0.000203337 29 1 0.000729227 -0.000635381 0.000364136 30 1 0.000601683 -0.000616558 0.000402698 ------------------------------------------------------------------- Cartesian Forces: Max 0.042220561 RMS 0.005916183 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 = 0.000001009 at pt 19 Maximum DWI gradient std dev = 0.001882091 at pt 47 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17518 NET REACTION COORDINATE UP TO THIS POINT = 2.10216 # 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 1.498960 -1.421165 -0.696288 2 6 0 2.724781 -0.514834 -0.990722 3 6 0 2.550106 0.972792 -0.612445 4 6 0 1.975125 1.200779 0.808507 5 6 0 0.816312 0.295509 0.881876 6 6 0 0.975385 -1.171910 0.704631 7 1 0 3.523037 1.487751 -0.702023 8 1 0 3.603515 -0.920650 -0.455327 9 1 0 2.960232 -0.579848 -2.069786 10 1 0 0.696491 -1.197846 -1.428369 11 1 0 1.769492 -2.479997 -0.847707 12 1 0 2.727703 0.964526 1.584000 13 1 0 1.694516 2.259710 0.953244 14 1 0 1.399164 -1.776550 1.496574 15 1 0 1.870465 1.452311 -1.343738 16 6 0 -2.219094 -1.333994 -0.037123 17 6 0 -0.980694 -0.977111 0.798842 18 6 0 -0.508305 0.410520 0.646033 19 6 0 -1.299665 1.542871 0.113408 20 6 0 -2.351882 1.062529 -0.902060 21 6 0 -3.145105 -0.124493 -0.343175 22 1 0 -1.050211 -1.391685 1.806818 23 1 0 -1.901096 -1.792572 -0.991745 24 1 0 -2.815761 -2.103096 0.488840 25 1 0 -1.794225 2.082476 0.947023 26 1 0 -0.624253 2.279031 -0.369564 27 1 0 -3.030459 1.896554 -1.157612 28 1 0 -1.853330 0.767058 -1.845310 29 1 0 -3.678724 0.182571 0.575693 30 1 0 -3.924301 -0.433089 -1.064212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552664 0.000000 3 C 2.615907 1.544874 0.000000 4 C 3.060348 2.596639 1.549737 0.000000 5 C 2.429728 2.793838 2.386996 1.472327 0.000000 6 C 1.516190 2.523164 2.968869 2.576805 1.486620 7 H 3.543827 2.175065 1.104446 2.181762 3.355076 8 H 2.176633 1.106123 2.172435 2.957936 3.321995 9 H 2.174771 1.106365 2.168579 3.525001 3.751660 10 H 1.108950 2.184490 2.968718 3.520216 2.753488 11 H 1.103286 2.189725 3.547740 4.041465 3.406383 12 H 3.521512 2.969462 2.203628 1.106155 2.143357 13 H 4.038322 3.540981 2.199904 1.105001 2.152771 14 H 2.223714 3.088014 3.651234 3.109606 2.238525 15 H 2.968850 2.173508 1.107538 2.169419 2.720807 16 C 3.777039 5.101203 5.328933 4.973091 3.565603 17 C 2.929382 4.140867 4.273219 3.671535 2.203562 18 C 3.030842 3.740065 3.354668 2.611194 1.350355 19 C 4.156130 4.652893 3.958862 3.365180 2.573677 20 C 4.586944 5.316807 4.911356 4.654905 3.715939 21 C 4.834603 5.918382 5.806202 5.412899 4.167731 22 H 3.572769 4.779714 4.940230 4.107329 2.680680 23 H 3.433019 4.799099 5.253980 5.217868 3.905745 24 H 4.526188 5.950570 6.282233 5.828411 4.370325 25 H 5.081440 5.560781 4.747268 3.873574 3.164237 26 H 4.278579 4.405400 3.441194 3.050779 2.752398 27 H 5.633446 6.242229 5.682715 5.422693 4.639019 28 H 4.164903 4.830390 4.577394 4.678454 3.845373 29 H 5.567613 6.629095 6.390184 5.749518 4.506867 30 H 5.524801 6.649991 6.640674 6.401549 5.176053 6 7 8 9 10 6 C 0.000000 7 H 3.942462 0.000000 8 H 2.883696 2.422339 0.000000 9 H 3.462304 2.542142 1.770999 0.000000 10 H 2.151312 3.966027 3.078057 2.432665 0.000000 11 H 2.179782 4.340411 2.439092 2.553803 1.769862 12 H 2.899702 2.476332 2.912007 3.973576 4.228007 13 H 3.514965 2.584438 3.967750 4.336339 4.315417 14 H 1.082752 4.472172 3.066210 4.072831 3.063322 15 H 3.447249 1.773146 3.069801 2.417521 2.899777 16 C 3.283469 6.432449 5.852224 5.614791 3.233379 17 C 1.968011 5.348994 4.753010 4.890577 2.796809 18 C 2.169989 4.385134 4.460052 4.515224 2.888168 19 C 3.591021 4.891464 5.516662 5.236315 3.724680 20 C 4.317972 5.893683 6.292799 5.681509 3.831302 21 C 4.378747 6.869660 6.796346 6.361107 4.133715 22 H 2.316496 5.958190 5.195800 5.636559 3.681708 23 H 3.396624 6.345524 5.598995 5.124977 2.700333 24 H 3.909790 7.381917 6.595206 6.498381 4.102571 25 H 4.280248 5.598779 6.334109 6.228480 4.754646 26 H 3.952434 4.235171 5.302767 4.890039 3.867054 27 H 5.378680 6.582020 7.241509 6.546221 4.851677 28 H 4.273573 5.543629 5.878569 5.003491 3.245963 29 H 4.848915 7.429765 7.437144 7.187182 5.006428 30 H 5.261329 7.699588 7.568123 6.959132 4.697785 11 12 13 14 15 11 H 0.000000 12 H 4.323900 0.000000 13 H 5.070885 1.772803 0.000000 14 H 2.475406 3.047319 4.083360 0.000000 15 H 3.964756 3.089408 2.441102 4.326088 0.000000 16 C 4.228379 5.690522 5.404801 3.954728 5.118128 17 C 3.540242 4.258948 4.202095 2.605697 4.315304 18 C 3.971738 3.414448 2.892456 3.024091 3.271554 19 C 5.150430 4.326293 3.191285 4.496151 3.490157 20 C 5.434903 5.656172 4.609635 5.280545 4.263241 21 C 5.473228 6.276133 5.548609 5.173428 5.351951 22 H 4.022642 4.458028 4.647020 2.498762 5.152151 23 H 3.737180 5.971753 5.756075 4.133244 4.987769 24 H 4.790924 6.429594 6.292245 4.346004 6.161167 25 H 6.061130 4.701424 3.493245 5.039029 4.367453 26 H 5.348550 4.096334 2.669623 4.901472 2.802874 27 H 6.503058 6.445273 5.187772 6.337030 4.924535 28 H 4.966228 5.725821 4.758900 5.311954 3.819397 29 H 6.228835 6.532262 5.773107 5.520065 6.007492 30 H 6.054419 7.294897 6.549229 6.058201 6.100179 16 17 18 19 20 16 C 0.000000 17 C 1.536176 0.000000 18 C 2.537091 1.473778 0.000000 19 C 3.023964 2.630945 1.480594 0.000000 20 C 2.551287 2.988871 2.494090 1.539177 0.000000 21 C 1.553724 2.591493 2.866616 2.528680 1.533159 22 H 2.183972 1.092117 2.211113 3.397275 3.880145 23 H 1.105766 2.172168 3.078278 3.564865 2.891859 24 H 1.106421 2.175181 3.415747 3.966431 3.488692 25 H 3.580687 3.169363 2.130639 1.109359 2.184120 26 H 3.963329 3.477741 2.129840 1.109673 2.179020 27 H 3.514291 4.035739 3.438414 2.176288 1.105156 28 H 2.796022 3.285599 2.853595 2.178304 1.107058 29 H 2.192266 2.945169 3.179381 2.779217 2.172232 30 H 2.185011 3.525869 3.912243 3.489975 2.176159 21 22 23 24 25 21 C 0.000000 22 H 3.258347 0.000000 23 H 2.179608 2.952400 0.000000 24 H 2.171541 2.315240 1.767815 0.000000 25 H 2.891401 3.655488 4.334309 4.332722 0.000000 26 H 3.483148 4.288616 4.312237 4.974194 1.772250 27 H 2.181990 4.849921 3.861686 4.330600 2.447924 28 H 2.172546 4.317778 2.698622 3.822606 3.087223 29 H 1.106054 3.301973 3.085127 2.444693 2.701641 30 H 1.105564 4.173980 2.438607 2.535696 3.861393 26 27 28 29 30 26 H 0.000000 27 H 2.560690 0.000000 28 H 2.444283 1.770402 0.000000 29 H 3.823408 2.522366 3.087871 0.000000 30 H 4.327638 2.496981 2.517814 1.768794 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7234109 0.6756336 0.5955756 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.7967026933 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_bis_cyclohexane\bis_cyclohexene_IRC_attempt1.chk" B after Tr= -0.000160 -0.000033 0.000096 Rot= 1.000000 0.000040 0.000027 0.000017 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.630309517870E-01 A.U. after 14 cycles NFock= 13 Conv=0.59D-08 -V/T= 1.0014 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.44D-03 Max=6.22D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.03D-03 Max=1.75D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.18D-04 Max=5.41D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.98D-05 Max=1.19D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.37D-05 Max=1.80D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.31D-06 Max=3.55D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=5.11D-07 Max=6.81D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 72 RMS=7.34D-08 Max=9.26D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 3 RMS=1.03D-08 Max=1.17D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.56D-09 Max=1.04D-08 NDo= 93 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 -0.002670626 0.001094530 0.000530820 2 6 -0.000839582 -0.001244179 0.003869266 3 6 0.001526478 -0.000228269 -0.001680369 4 6 0.002439962 -0.000784492 -0.003160507 5 6 -0.001197908 0.006149016 -0.002158861 6 6 -0.043014962 -0.005034714 -0.007001089 7 1 0.000156643 -0.000084062 -0.000275450 8 1 -0.000201289 -0.000086479 0.000552031 9 1 0.000181525 -0.000351110 0.000363142 10 1 0.000541009 -0.000332919 -0.000946233 11 1 0.000168462 0.000106096 0.000618720 12 1 0.000061950 -0.000334106 -0.000195697 13 1 0.000476872 0.000022002 -0.000111792 14 1 -0.004893393 -0.001269279 -0.000395578 15 1 0.000146700 -0.000083560 -0.000211812 16 6 0.015599316 -0.003244221 -0.002464103 17 6 0.024427507 -0.006958379 -0.001158568 18 6 0.000844730 0.011452176 0.003054534 19 6 -0.003627180 0.005168472 0.003716572 20 6 0.000895045 -0.000861234 0.001741955 21 6 0.008245679 -0.004718350 0.003094071 22 1 -0.001933418 0.002530123 0.001137534 23 1 0.000802024 -0.000031492 -0.000405360 24 1 0.001533392 -0.000279809 0.000001056 25 1 -0.000662869 0.000387708 0.000124612 26 1 -0.000478696 0.000632624 0.000298897 27 1 -0.000230752 -0.000360018 0.000035503 28 1 0.000288125 0.000077050 0.000213972 29 1 0.000779022 -0.000679044 0.000387582 30 1 0.000636232 -0.000654078 0.000425150 ------------------------------------------------------------------- Cartesian Forces: Max 0.043014962 RMS 0.006026825 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 = 0.000000967 at pt 29 Maximum DWI gradient std dev = 0.001618660 at pt 47 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17518 NET REACTION COORDINATE UP TO THIS POINT = 2.27734 # 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 1.497659 -1.420715 -0.696040 2 6 0 2.724366 -0.515409 -0.988976 3 6 0 2.550772 0.972675 -0.613186 4 6 0 1.976205 1.200410 0.807157 5 6 0 0.815801 0.298137 0.880947 6 6 0 0.956643 -1.174028 0.701542 7 1 0 3.523856 1.487283 -0.703463 8 1 0 3.602380 -0.921144 -0.452354 9 1 0 2.961149 -0.581771 -2.067829 10 1 0 0.699256 -1.199642 -1.433376 11 1 0 1.770294 -2.479487 -0.844347 12 1 0 2.728086 0.962769 1.582966 13 1 0 1.696999 2.259790 0.952692 14 1 0 1.374241 -1.782937 1.494384 15 1 0 1.871231 1.451863 -1.344845 16 6 0 -2.212201 -1.335410 -0.038207 17 6 0 -0.970084 -0.979984 0.798242 18 6 0 -0.507989 0.415523 0.647355 19 6 0 -1.301283 1.545174 0.115039 20 6 0 -2.351493 1.062148 -0.901288 21 6 0 -3.141434 -0.126608 -0.341807 22 1 0 -1.059643 -1.379148 1.812520 23 1 0 -1.896744 -1.792725 -0.993842 24 1 0 -2.807643 -2.104619 0.488825 25 1 0 -1.797719 2.084501 0.947697 26 1 0 -0.626789 2.282388 -0.367972 27 1 0 -3.031722 1.894624 -1.157428 28 1 0 -1.851806 0.767480 -1.844183 29 1 0 -3.674580 0.178957 0.577754 30 1 0 -3.920937 -0.436558 -1.061965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552481 0.000000 3 C 2.616147 1.544587 0.000000 4 C 3.059232 2.594200 1.548988 0.000000 5 C 2.430282 2.793043 2.386956 1.471761 0.000000 6 C 1.518811 2.533076 2.979613 2.586236 1.489729 7 H 3.544288 2.175196 1.104475 2.181626 3.355292 8 H 2.176879 1.106117 2.172165 2.954963 3.321048 9 H 2.174267 1.106524 2.168110 3.523043 3.751272 10 H 1.109048 2.183286 2.969813 3.522902 2.759170 11 H 1.103324 2.188326 3.546830 4.038750 3.406302 12 H 3.519775 2.966465 2.203321 1.106200 2.142756 13 H 4.037842 3.539391 2.199447 1.105180 2.151683 14 H 2.223599 3.097829 3.663260 3.120096 2.240319 15 H 2.968536 2.173623 1.107574 2.169184 2.720141 16 C 3.768698 5.093727 5.323887 4.968680 3.561197 17 C 2.918369 4.130247 4.266314 3.665354 2.197686 18 C 3.033002 3.740632 3.354907 2.610135 1.349357 19 C 4.157935 4.655180 3.961868 3.367465 2.573667 20 C 4.585052 5.316081 4.911538 4.654769 3.713735 21 C 4.829222 5.914187 5.803730 5.410299 4.163562 22 H 3.582513 4.786768 4.944717 4.108680 2.682984 23 H 3.427689 4.794394 5.250975 5.215572 3.904413 24 H 4.517439 5.942441 6.276685 5.823208 4.365357 25 H 5.084086 5.564125 4.752040 3.878643 3.166392 26 H 4.281808 4.409485 3.445631 3.054044 2.752838 27 H 5.632019 6.242529 5.684226 5.424100 4.637583 28 H 4.162373 4.828927 4.576041 4.676612 3.842232 29 H 5.561795 6.624447 6.387749 5.746945 4.502183 30 H 5.519389 6.646171 6.638551 6.399185 5.172173 6 7 8 9 10 6 C 0.000000 7 H 3.955654 0.000000 8 H 2.897473 2.422755 0.000000 9 H 3.469615 2.541480 1.770907 0.000000 10 H 2.150530 3.966196 3.077028 2.429086 0.000000 11 H 2.180830 4.339365 2.436930 2.552718 1.769769 12 H 2.912185 2.477120 2.907928 3.970923 4.229716 13 H 3.521692 2.583993 3.965220 4.335446 4.319315 14 H 1.083400 4.488398 3.081734 4.080496 3.060657 15 H 3.452459 1.773075 3.069947 2.417911 2.900317 16 C 3.258044 6.427482 5.844013 5.608110 3.231333 17 C 1.938887 5.342100 4.740768 4.881346 2.795544 18 C 2.162118 4.385106 4.459952 4.516829 2.897523 19 C 3.582775 4.894412 5.518204 5.239956 3.732795 20 C 4.302710 5.894031 6.291549 5.682205 3.834824 21 C 4.356593 6.867426 6.791358 6.358290 4.134468 22 H 2.311224 5.962807 5.203257 5.644439 3.696186 23 H 3.376230 6.342372 5.594035 5.120448 2.698917 24 H 3.883439 7.376394 6.585956 6.491110 4.100266 25 H 4.273771 5.603763 6.336806 6.232915 4.763401 26 H 3.949422 4.239411 5.306186 4.895531 3.875308 27 H 5.364648 6.583890 7.241338 6.547967 4.854979 28 H 4.258821 5.542301 5.876801 5.003503 3.247499 29 H 4.826398 7.427700 7.431386 7.184061 5.007556 30 H 5.238760 7.697703 7.563514 6.956720 4.697491 11 12 13 14 15 11 H 0.000000 12 H 4.319530 0.000000 13 H 5.069070 1.772752 0.000000 14 H 2.472186 3.062621 4.091607 0.000000 15 H 3.964365 3.089577 2.441675 4.332683 0.000000 16 C 4.221261 5.684741 5.402703 3.925772 5.113767 17 C 3.529345 4.250477 4.199206 2.573948 4.310426 18 C 3.974523 3.412774 2.890765 3.015538 3.271628 19 C 5.152951 4.327797 3.194063 4.487465 3.493539 20 C 5.434662 5.655398 4.611060 5.264489 4.263803 21 C 5.469338 6.272382 5.548069 5.148431 5.350184 22 H 4.034629 4.459167 4.645455 2.487578 5.154959 23 H 3.733786 5.968396 5.755594 4.109830 4.984796 24 H 4.782821 6.422641 6.289280 4.313093 6.156522 25 H 6.064002 4.705822 3.499115 5.031627 4.372319 26 H 5.352420 4.099115 2.672949 4.898914 2.807875 27 H 6.503093 6.446200 5.191026 6.322109 4.926470 28 H 4.966093 5.723539 4.758520 5.296983 3.818210 29 H 6.223853 6.528319 5.772722 5.493617 6.006055 30 H 6.050705 7.291316 6.549072 6.032127 6.098800 16 17 18 19 20 16 C 0.000000 17 C 1.539100 0.000000 18 C 2.537736 1.477748 0.000000 19 C 3.025065 2.636832 1.479455 0.000000 20 C 2.551979 2.994494 2.492976 1.539212 0.000000 21 C 1.554622 2.596675 2.864854 2.527789 1.533025 22 H 2.180710 1.093670 2.209700 3.389910 3.872152 23 H 1.105391 2.175042 3.081969 3.567318 2.892345 24 H 1.106343 2.176502 3.415356 3.966084 3.488395 25 H 3.583238 3.177796 2.130516 1.109343 2.184174 26 H 3.963678 3.481520 2.128424 1.109832 2.178994 27 H 3.515307 4.042074 3.437180 2.176167 1.105140 28 H 2.795278 3.288384 2.852627 2.178631 1.107053 29 H 2.193460 2.950603 3.176179 2.777264 2.172131 30 H 2.185359 3.530327 3.911015 3.489296 2.176026 21 22 23 24 25 21 C 0.000000 22 H 3.247128 0.000000 23 H 2.179530 2.957610 0.000000 24 H 2.171151 2.309541 1.767856 0.000000 25 H 2.890916 3.645482 4.337310 4.333502 0.000000 26 H 3.482440 4.283545 4.314052 4.973536 1.772349 27 H 2.182350 4.840172 3.861538 4.330624 2.447522 28 H 2.172479 4.313585 2.698101 3.821715 3.087404 29 H 1.105987 3.284849 3.085149 2.444219 2.700105 30 H 1.105586 4.163910 2.437455 2.535114 3.860380 26 27 28 29 30 26 H 0.000000 27 H 2.560723 0.000000 28 H 2.444342 1.770391 0.000000 29 H 3.822022 2.523417 3.087821 0.000000 30 H 4.327320 2.496843 2.518506 1.768680 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7223950 0.6770456 0.5963494 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.8964794699 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_bis_cyclohexane\bis_cyclohexene_IRC_attempt1.chk" B after Tr= -0.000131 -0.000049 0.000089 Rot= 1.000000 0.000037 0.000026 0.000013 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.599142565213E-01 A.U. after 14 cycles NFock= 13 Conv=0.44D-08 -V/T= 1.0014 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.43D-03 Max=6.27D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.02D-03 Max=1.58D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.05D-04 Max=4.96D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.59D-05 Max=1.03D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.29D-05 Max=1.84D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.20D-06 Max=3.49D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.67D-07 Max=6.33D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 66 RMS=6.48D-08 Max=7.89D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=8.98D-09 Max=9.38D-08 NDo= 93 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 -0.003350388 0.000972834 0.000615793 2 6 -0.001076731 -0.001402734 0.004174104 3 6 0.001538442 -0.000309666 -0.001735676 4 6 0.002532723 -0.000913202 -0.003052479 5 6 -0.001126440 0.005919430 -0.002113855 6 6 -0.043226180 -0.004703422 -0.007221454 7 1 0.000159965 -0.000097295 -0.000281384 8 1 -0.000238095 -0.000104909 0.000598644 9 1 0.000173144 -0.000393636 0.000394916 10 1 0.000538790 -0.000363863 -0.000980420 11 1 0.000139182 0.000098565 0.000683486 12 1 0.000086160 -0.000346322 -0.000204199 13 1 0.000484957 0.000009396 -0.000101905 14 1 -0.004730601 -0.001192958 -0.000461996 15 1 0.000149872 -0.000090156 -0.000216191 16 6 0.016153913 -0.003278017 -0.002517177 17 6 0.024339883 -0.006266329 -0.001506985 18 6 0.000574559 0.011561682 0.003033506 19 6 -0.003833137 0.005443775 0.003792027 20 6 0.000897547 -0.000893773 0.001814220 21 6 0.008668156 -0.005028381 0.003202242 22 1 -0.001690908 0.002362935 0.000934496 23 1 0.000883623 -0.000027258 -0.000405545 24 1 0.001608161 -0.000309342 -0.000009065 25 1 -0.000688597 0.000394604 0.000135236 26 1 -0.000503944 0.000667242 0.000316641 27 1 -0.000257066 -0.000388319 0.000036214 28 1 0.000301130 0.000086811 0.000223267 29 1 0.000825408 -0.000719980 0.000408912 30 1 0.000666471 -0.000687712 0.000444625 ------------------------------------------------------------------- Cartesian Forces: Max 0.043226180 RMS 0.006066926 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 = 0.000000937 at pt 29 Maximum DWI gradient std dev = 0.001400948 at pt 47 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17518 NET REACTION COORDINATE UP TO THIS POINT = 2.45252 # 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 1.496058 -1.420317 -0.695760 2 6 0 2.723842 -0.516057 -0.987097 3 6 0 2.551441 0.972521 -0.613950 4 6 0 1.977324 1.199983 0.805855 5 6 0 0.815316 0.300667 0.880037 6 6 0 0.937871 -1.175999 0.698360 7 1 0 3.524692 1.486741 -0.704934 8 1 0 3.601042 -0.921741 -0.449129 9 1 0 2.962027 -0.583921 -2.065705 10 1 0 0.701991 -1.201595 -1.438551 11 1 0 1.770928 -2.479019 -0.840658 12 1 0 2.728591 0.960942 1.581891 13 1 0 1.699528 2.259804 0.952195 14 1 0 1.350224 -1.788916 1.491851 15 1 0 1.872013 1.451378 -1.345972 16 6 0 -2.205071 -1.336842 -0.039319 17 6 0 -0.959557 -0.982547 0.797491 18 6 0 -0.507785 0.420575 0.648669 19 6 0 -1.302993 1.547599 0.116703 20 6 0 -2.351103 1.061752 -0.900484 21 6 0 -3.137578 -0.128861 -0.340395 22 1 0 -1.067824 -1.367477 1.817165 23 1 0 -1.891961 -1.792852 -0.995946 24 1 0 -2.799141 -2.106306 0.488740 25 1 0 -1.801350 2.086560 0.948428 26 1 0 -0.629462 2.285931 -0.366287 27 1 0 -3.033125 1.892543 -1.157238 28 1 0 -1.850214 0.767955 -1.843006 29 1 0 -3.670192 0.175125 0.579927 30 1 0 -3.917416 -0.440202 -1.059618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552423 0.000000 3 C 2.616525 1.544288 0.000000 4 C 3.058176 2.591671 1.548288 0.000000 5 C 2.430706 2.792077 2.386947 1.471237 0.000000 6 C 1.521458 2.542829 2.990301 2.595633 1.492839 7 H 3.544916 2.175357 1.104499 2.181527 3.355536 8 H 2.177238 1.106106 2.171879 2.951806 3.319825 9 H 2.173792 1.106676 2.167645 3.521052 3.750767 10 H 1.109108 2.182121 2.971062 3.525821 2.765046 11 H 1.103358 2.186941 3.545945 4.035922 3.405971 12 H 3.518128 2.963317 2.203005 1.106243 2.142238 13 H 4.037381 3.537722 2.199014 1.105353 2.150641 14 H 2.223235 3.106796 3.674623 3.130074 2.242052 15 H 2.968291 2.173753 1.107602 2.169020 2.719533 16 C 3.759819 5.085878 5.318624 4.964095 3.556598 17 C 2.907144 4.119441 4.259292 3.659069 2.191717 18 C 3.035089 3.741179 3.355252 2.609206 1.348520 19 C 4.159724 4.657515 3.965000 3.369903 2.573859 20 C 4.582928 5.315265 4.911720 4.654673 3.711565 21 C 4.823352 5.909686 5.801104 5.407582 4.159245 22 H 3.590413 4.792236 4.948230 4.109443 2.684609 23 H 3.421632 4.789146 5.247574 5.212957 3.902753 24 H 4.508033 5.933829 6.270872 5.817795 4.360153 25 H 5.086692 5.567516 4.756984 3.883906 3.168759 26 H 4.285168 4.413750 3.450293 3.057537 2.753540 27 H 5.630409 6.242833 5.685858 5.425678 4.636276 28 H 4.159597 4.827345 4.574603 4.674737 3.839059 29 H 5.555443 6.619438 6.385130 5.744198 4.497288 30 H 5.513503 6.642087 6.636303 6.396731 5.168162 6 7 8 9 10 6 C 0.000000 7 H 3.968760 0.000000 8 H 2.910989 2.423231 0.000000 9 H 3.476753 2.540852 1.770814 0.000000 10 H 2.150043 3.966482 3.075999 2.425408 0.000000 11 H 2.181839 4.338360 2.434693 2.551638 1.769722 12 H 2.924691 2.477864 2.903568 3.968129 4.231635 13 H 3.528355 2.583588 3.962536 4.334558 4.323427 14 H 1.084126 4.503788 3.096059 4.087312 3.058171 15 H 3.457604 1.773000 3.070108 2.418385 2.900998 16 C 3.232357 6.422293 5.835341 5.601074 3.229110 17 C 1.909840 5.335087 4.728301 4.871921 2.794389 18 C 2.154400 4.385182 4.459758 4.518455 2.907144 19 C 3.574602 4.897483 5.519725 5.243727 3.741235 20 C 4.287328 5.894389 6.290151 5.682897 3.838442 21 C 4.334144 6.865050 6.785978 6.355230 4.135094 22 H 2.304604 5.966468 5.208942 5.650693 3.709373 23 H 3.355464 6.338813 5.588464 5.115378 2.697049 24 H 3.856770 7.370598 6.576104 6.483356 4.097668 25 H 4.267336 5.608932 6.339470 6.237485 4.772457 26 H 3.946513 4.243864 5.309726 4.901312 3.883987 27 H 5.350515 6.585911 7.241118 6.549811 4.858387 28 H 4.243928 5.540892 5.874876 5.003481 3.249071 29 H 4.803521 7.425467 7.425154 7.180657 5.008552 30 H 5.215909 7.695706 7.558558 6.954106 4.697045 11 12 13 14 15 11 H 0.000000 12 H 4.314997 0.000000 13 H 5.067136 1.772718 0.000000 14 H 2.468569 3.077291 4.099436 0.000000 15 H 3.964037 3.089762 2.442309 4.338780 0.000000 16 C 4.213702 5.678834 5.400449 3.897304 5.109220 17 C 3.518311 4.242036 4.196130 2.543120 4.305371 18 C 3.977220 3.411309 2.889138 3.007492 3.271787 19 C 5.155500 4.329504 3.196938 4.479165 3.497047 20 C 5.434315 5.654700 4.612522 5.248752 4.264385 21 C 5.465065 6.268556 5.547441 5.123795 5.348303 22 H 4.044510 4.459781 4.643659 2.475964 5.156938 23 H 3.729838 5.964740 5.754830 4.086676 4.981471 24 H 4.774070 6.415513 6.286154 4.280678 6.151664 25 H 6.066837 4.710483 3.505164 5.024643 4.377365 26 H 5.356459 4.102135 2.676428 4.896551 2.813119 27 H 6.503053 6.447331 5.194477 6.307501 4.928552 28 H 4.965905 5.721243 4.758091 5.282203 3.816947 29 H 6.218386 6.524251 5.772205 5.467508 6.004493 30 H 6.046650 7.287673 6.548853 6.006418 6.097341 16 17 18 19 20 16 C 0.000000 17 C 1.541779 0.000000 18 C 2.538232 1.481553 0.000000 19 C 3.026233 2.642548 1.478352 0.000000 20 C 2.552682 2.999780 2.491747 1.539237 0.000000 21 C 1.555453 2.601411 2.862855 2.526887 1.532907 22 H 2.177338 1.095274 2.208201 3.382978 3.864398 23 H 1.105042 2.177703 3.085444 3.569802 2.892869 24 H 1.106274 2.177667 3.414824 3.965841 3.488162 25 H 3.585849 3.186034 2.130415 1.109326 2.184247 26 H 3.964081 3.485153 2.127086 1.109981 2.178997 27 H 3.516297 4.048060 3.435889 2.176068 1.105120 28 H 2.794527 3.290859 2.851532 2.178934 1.107047 29 H 2.194559 2.955516 3.172662 2.775228 2.172031 30 H 2.185657 3.534391 3.909574 3.488595 2.175897 21 22 23 24 25 21 C 0.000000 22 H 3.236219 0.000000 23 H 2.179490 2.962050 0.000000 24 H 2.170782 2.303919 1.767915 0.000000 25 H 2.890443 3.636362 4.340350 4.334400 0.000000 26 H 3.481744 4.278669 4.315883 4.972960 1.772441 27 H 2.182708 4.830860 3.861400 4.330680 2.447191 28 H 2.172424 4.309183 2.697590 3.820849 3.087590 29 H 1.105928 3.268440 3.085193 2.443762 2.698508 30 H 1.105605 4.154021 2.436428 2.534532 3.859341 26 27 28 29 30 26 H 0.000000 27 H 2.560851 0.000000 28 H 2.444419 1.770382 0.000000 29 H 3.820584 2.524503 3.087777 0.000000 30 H 4.327026 2.496638 2.519259 1.768575 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7214691 0.6785021 0.5971468 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 417.0042926672 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_bis_cyclohexane\bis_cyclohexene_IRC_attempt1.chk" B after Tr= -0.000102 -0.000066 0.000083 Rot= 1.000000 0.000035 0.000025 0.000010 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.568082257640E-01 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 1.0013 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.41D-03 Max=6.49D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.02D-03 Max=1.40D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.99D-04 Max=4.43D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.24D-05 Max=8.48D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.21D-05 Max=1.84D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.08D-06 Max=3.32D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.26D-07 Max=5.81D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 63 RMS=5.72D-08 Max=6.04D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=7.79D-09 Max=9.75D-08 NDo= 93 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 -0.004027696 0.000844416 0.000671563 2 6 -0.001331632 -0.001572015 0.004454638 3 6 0.001532408 -0.000402717 -0.001771516 4 6 0.002603665 -0.001045332 -0.002919732 5 6 -0.001081856 0.005661291 -0.002063248 6 6 -0.042849647 -0.004331785 -0.007378588 7 1 0.000162162 -0.000112444 -0.000285554 8 1 -0.000278070 -0.000125389 0.000645164 9 1 0.000164983 -0.000435618 0.000425572 10 1 0.000526855 -0.000391186 -0.001003090 11 1 0.000101887 0.000089243 0.000740838 12 1 0.000108154 -0.000359023 -0.000210529 13 1 0.000490980 -0.000003950 -0.000089702 14 1 -0.004511589 -0.001108097 -0.000520513 15 1 0.000151621 -0.000096892 -0.000218378 16 6 0.016580926 -0.003292123 -0.002576797 17 6 0.023870781 -0.005488543 -0.001853266 18 6 0.000334360 0.011603935 0.002998251 19 6 -0.004018733 0.005693387 0.003846475 20 6 0.000892807 -0.000924591 0.001878430 21 6 0.009037194 -0.005317468 0.003281339 22 1 -0.001442041 0.002173242 0.000743725 23 1 0.000961932 -0.000021200 -0.000405386 24 1 0.001670180 -0.000340865 -0.000025897 25 1 -0.000710974 0.000397911 0.000145734 26 1 -0.000527909 0.000699574 0.000332899 27 1 -0.000283159 -0.000415744 0.000037409 28 1 0.000312335 0.000096927 0.000231306 29 1 0.000868029 -0.000757940 0.000427930 30 1 0.000692047 -0.000717004 0.000460923 ------------------------------------------------------------------- Cartesian Forces: Max 0.042849647 RMS 0.006037410 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000921 at pt 29 Maximum DWI gradient std dev = 0.001227398 at pt 47 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17518 NET REACTION COORDINATE UP TO THIS POINT = 2.62770 # 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 1.494139 -1.419973 -0.695458 2 6 0 2.723195 -0.516791 -0.985074 3 6 0 2.552112 0.972320 -0.614736 4 6 0 1.978486 1.199492 0.804598 5 6 0 0.814840 0.303111 0.879137 6 6 0 0.919132 -1.177825 0.695080 7 1 0 3.525549 1.486106 -0.706443 8 1 0 3.599469 -0.922459 -0.445615 9 1 0 2.962876 -0.586319 -2.063393 10 1 0 0.704675 -1.203706 -1.443887 11 1 0 1.771355 -2.478601 -0.836643 12 1 0 2.729211 0.959020 1.580773 13 1 0 1.702119 2.259746 0.951761 14 1 0 1.327148 -1.794509 1.488990 15 1 0 1.872811 1.450851 -1.347121 16 6 0 -2.197682 -1.338297 -0.040476 17 6 0 -0.949172 -0.984786 0.796585 18 6 0 -0.507680 0.425702 0.649984 19 6 0 -1.304804 1.550162 0.118411 20 6 0 -2.350711 1.061337 -0.899642 21 6 0 -3.133518 -0.131268 -0.338934 22 1 0 -1.074816 -1.356656 1.820867 23 1 0 -1.886710 -1.792944 -0.998080 24 1 0 -2.790232 -2.108189 0.488545 25 1 0 -1.805141 2.088656 0.949224 26 1 0 -0.632295 2.289688 -0.364497 27 1 0 -3.034685 1.890292 -1.157038 28 1 0 -1.848545 0.768491 -1.841774 29 1 0 -3.665528 0.171049 0.582224 30 1 0 -3.913725 -0.444039 -1.057162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552480 0.000000 3 C 2.617039 1.543979 0.000000 4 C 3.057181 2.589043 1.547632 0.000000 5 C 2.431011 2.790939 2.386967 1.470757 0.000000 6 C 1.524095 2.552357 3.000895 2.604969 1.495970 7 H 3.545707 2.175546 1.104520 2.181467 3.355813 8 H 2.177695 1.106092 2.171577 2.948440 3.318305 9 H 2.173342 1.106822 2.167185 3.519023 3.750150 10 H 1.109130 2.181006 2.972475 3.528972 2.771115 11 H 1.103393 2.185573 3.545093 4.032982 3.405399 12 H 3.516566 2.960004 2.202680 1.106283 2.141804 13 H 4.036944 3.535970 2.198605 1.105520 2.149642 14 H 2.222606 3.114884 3.685315 3.139534 2.243745 15 H 2.968112 2.173901 1.107623 2.168927 2.718976 16 C 3.750362 5.077614 5.313123 4.959324 3.551787 17 C 2.895746 4.108480 4.252186 3.652713 2.185688 18 C 3.037105 3.741692 3.355688 2.608386 1.347813 19 C 4.161510 4.659908 3.968275 3.372508 2.574243 20 C 4.580552 5.314349 4.911901 4.654618 3.709403 21 C 4.816957 5.904846 5.798307 5.404736 4.154745 22 H 3.596586 4.796203 4.950849 4.109665 2.685607 23 H 3.414795 4.783300 5.243738 5.209997 3.900739 24 H 4.497926 5.924692 6.264775 5.812169 4.354707 25 H 5.089273 5.570968 4.762125 3.889391 3.171338 26 H 4.288687 4.418229 3.455217 3.061288 2.754507 27 H 5.628601 6.243140 5.687624 5.427440 4.635083 28 H 4.156555 4.825629 4.573069 4.672817 3.835825 29 H 5.548512 6.614025 6.382304 5.741258 4.492137 30 H 5.507110 6.637710 6.633918 6.394176 5.163991 6 7 8 9 10 6 C 0.000000 7 H 3.981734 0.000000 8 H 2.924142 2.423774 0.000000 9 H 3.483668 2.540248 1.770720 0.000000 10 H 2.149847 3.966894 3.074976 2.421658 0.000000 11 H 2.182768 4.337401 2.432381 2.550563 1.769720 12 H 2.937166 2.478574 2.898890 3.965176 4.233757 13 H 3.534947 2.583226 3.959675 4.333676 4.327762 14 H 1.084928 4.518332 3.109117 4.093258 3.055862 15 H 3.462662 1.772922 3.070287 2.418956 2.901824 16 C 3.206450 6.416863 5.826149 5.593659 3.226663 17 C 1.880990 5.327995 4.715621 4.862342 2.793358 18 C 2.146887 4.385349 4.459434 4.520106 2.917031 19 C 3.566560 4.900693 5.521220 5.247657 3.750010 20 C 4.271868 5.894759 6.288579 5.683598 3.842136 21 C 4.311431 6.862516 6.780153 6.351916 4.135549 22 H 2.296781 5.969250 5.212908 5.655427 3.721371 23 H 3.334353 6.334806 5.582215 5.109728 2.694665 24 H 3.829832 7.364512 6.565584 6.475085 4.094723 25 H 4.261003 5.614317 6.342098 6.242222 4.781820 26 H 3.943764 4.248569 5.313407 4.907435 3.893119 27 H 5.336324 6.588101 7.240835 6.551779 4.861884 28 H 4.228926 5.539390 5.872771 5.003438 3.250663 29 H 4.780304 7.423047 7.418383 7.176952 5.009367 30 H 5.192812 7.693585 7.553208 6.951286 4.696410 11 12 13 14 15 11 H 0.000000 12 H 4.310293 0.000000 13 H 5.065088 1.772699 0.000000 14 H 2.464522 3.091299 4.106849 0.000000 15 H 3.963770 3.089964 2.443011 4.344380 0.000000 16 C 4.205643 5.672776 5.398045 3.869344 5.104467 17 C 3.507161 4.233655 4.192901 2.513306 4.300162 18 C 3.979828 3.410024 2.887560 2.999977 3.272017 19 C 5.158082 4.331423 3.199932 4.471296 3.500697 20 C 5.433834 5.654072 4.614034 5.233361 4.264985 21 C 5.460353 6.264630 5.546731 5.099531 5.346295 22 H 4.052383 4.459890 4.641668 2.463999 5.158173 23 H 3.725269 5.960748 5.753771 4.063792 4.977755 24 H 4.764599 6.408197 6.282885 4.248777 6.146577 25 H 6.069636 4.715430 3.511432 5.018122 4.382617 26 H 5.360693 4.105419 2.680096 4.894435 2.818644 27 H 6.502915 6.448672 5.198157 6.293236 4.930797 28 H 4.965640 5.718914 4.757615 5.267636 3.815599 29 H 6.212369 6.520022 5.771555 5.441733 6.002788 30 H 6.042201 7.283946 6.548582 5.981087 6.095792 16 17 18 19 20 16 C 0.000000 17 C 1.544156 0.000000 18 C 2.538608 1.485222 0.000000 19 C 3.027486 2.648086 1.477290 0.000000 20 C 2.553395 3.004683 2.490409 1.539254 0.000000 21 C 1.556208 2.605621 2.860629 2.525979 1.532804 22 H 2.173882 1.096917 2.206674 3.376513 3.856912 23 H 1.104724 2.180119 3.088726 3.572328 2.893425 24 H 1.106215 2.178629 3.414192 3.965732 3.487999 25 H 3.588537 3.194061 2.130344 1.109308 2.184339 26 H 3.964556 3.488654 2.125828 1.110120 2.179032 27 H 3.517253 4.053651 3.434546 2.175994 1.105097 28 H 2.793766 3.292992 2.850313 2.179218 1.107042 29 H 2.195553 2.959814 3.168824 2.773102 2.171931 30 H 2.185898 3.537988 3.907932 3.487876 2.175772 21 22 23 24 25 21 C 0.000000 22 H 3.225611 0.000000 23 H 2.179488 2.965803 0.000000 24 H 2.170434 2.298377 1.767989 0.000000 25 H 2.889982 3.628127 4.343439 4.335451 0.000000 26 H 3.481063 4.274045 4.317739 4.972494 1.772525 27 H 2.183064 4.821999 3.861262 4.330768 2.446930 28 H 2.172383 4.304631 2.697078 3.820006 3.087781 29 H 1.105877 3.252677 3.085259 2.443327 2.696839 30 H 1.105622 4.144312 2.435533 2.533937 3.858270 26 27 28 29 30 26 H 0.000000 27 H 2.561078 0.000000 28 H 2.444515 1.770375 0.000000 29 H 3.819086 2.525627 3.087739 0.000000 30 H 4.326758 2.496355 2.520082 1.768480 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7206284 0.6800058 0.5979690 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 417.1201774113 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_bis_cyclohexane\bis_cyclohexene_IRC_attempt1.chk" B after Tr= -0.000073 -0.000085 0.000080 Rot= 1.000000 0.000032 0.000024 0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.537452373246E-01 A.U. after 13 cycles NFock= 12 Conv=0.91D-08 -V/T= 1.0012 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.39D-03 Max=6.66D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.01D-03 Max=1.30D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.93D-04 Max=3.87D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=4.92D-05 Max=7.80D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.14D-05 Max=1.80D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.96D-06 Max=3.05D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=3.88D-07 Max=5.13D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 60 RMS=5.06D-08 Max=5.39D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=6.77D-09 Max=6.28D-08 NDo= 93 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 -0.004682433 0.000710934 0.000692105 2 6 -0.001599234 -0.001750981 0.004704328 3 6 0.001508764 -0.000507830 -0.001788218 4 6 0.002652757 -0.001177237 -0.002767735 5 6 -0.001060937 0.005382295 -0.002009943 6 6 -0.041880984 -0.003926994 -0.007470381 7 1 0.000163309 -0.000129587 -0.000288056 8 1 -0.000320709 -0.000147674 0.000691069 9 1 0.000157803 -0.000476341 0.000454579 10 1 0.000504940 -0.000413984 -0.001013414 11 1 0.000057193 0.000078219 0.000787881 12 1 0.000127357 -0.000372239 -0.000214657 13 1 0.000495390 -0.000017651 -0.000075525 14 1 -0.004246139 -0.001017960 -0.000569590 15 1 0.000151986 -0.000103773 -0.000218451 16 6 0.016874299 -0.003291575 -0.002649807 17 6 0.023019642 -0.004642190 -0.002179079 18 6 0.000123903 0.011581790 0.002951899 19 6 -0.004182946 0.005916785 0.003883732 20 6 0.000881628 -0.000954085 0.001935535 21 6 0.009348255 -0.005582833 0.003329937 22 1 -0.001199108 0.001971985 0.000570694 23 1 0.001035752 -0.000013109 -0.000405730 24 1 0.001718145 -0.000374578 -0.000050660 25 1 -0.000730207 0.000397852 0.000156095 26 1 -0.000550606 0.000729551 0.000347755 27 1 -0.000308589 -0.000442031 0.000039219 28 1 0.000321760 0.000107309 0.000238195 29 1 0.000906483 -0.000792652 0.000444422 30 1 0.000712528 -0.000741417 0.000473803 ------------------------------------------------------------------- Cartesian Forces: Max 0.041880984 RMS 0.005938986 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= -0.0003246700 Current lowest Hessian eigenvalue = 0.0000444611 Pt 16 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000916 at pt 29 Maximum DWI gradient std dev = 0.001099190 at pt 71 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17518 NET REACTION COORDINATE UP TO THIS POINT = 2.80287 # 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 1.491884 -1.419681 -0.695149 2 6 0 2.722409 -0.517626 -0.982895 3 6 0 2.552786 0.972065 -0.615545 4 6 0 1.979693 1.198930 0.803383 5 6 0 0.814358 0.305486 0.878239 6 6 0 0.900496 -1.179506 0.691693 7 1 0 3.526431 1.485357 -0.707998 8 1 0 3.597621 -0.923320 -0.441769 9 1 0 2.963712 -0.588991 -2.060875 10 1 0 0.707278 -1.205979 -1.449379 11 1 0 1.771535 -2.478238 -0.832309 12 1 0 2.729941 0.956978 1.579611 13 1 0 1.704795 2.259614 0.951396 14 1 0 1.305033 -1.799740 1.485815 15 1 0 1.873628 1.450274 -1.348293 16 6 0 -2.190007 -1.339785 -0.041698 17 6 0 -0.938997 -0.986685 0.795520 18 6 0 -0.507664 0.430930 0.651307 19 6 0 -1.306729 1.552885 0.120175 20 6 0 -2.350316 1.060899 -0.898755 21 6 0 -3.129229 -0.133850 -0.337423 22 1 0 -1.080707 -1.346644 1.823742 23 1 0 -1.880944 -1.792989 -1.000273 24 1 0 -2.780884 -2.110307 0.488186 25 1 0 -1.809123 2.090795 0.950096 26 1 0 -0.635317 2.293694 -0.362585 27 1 0 -3.036418 1.887848 -1.156822 28 1 0 -1.846789 0.769097 -1.840478 29 1 0 -3.660554 0.166694 0.584660 30 1 0 -3.909846 -0.448089 -1.054585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552641 0.000000 3 C 2.617689 1.543663 0.000000 4 C 3.056252 2.586306 1.547016 0.000000 5 C 2.431211 2.789622 2.387017 1.470323 0.000000 6 C 1.526681 2.561582 3.011344 2.614211 1.499140 7 H 3.546659 2.175767 1.104536 2.181447 3.356126 8 H 2.178234 1.106075 2.171258 2.944833 3.316465 9 H 2.172908 1.106960 2.166733 3.516948 3.749426 10 H 1.109116 2.179952 2.974063 3.532359 2.777372 11 H 1.103431 2.184224 3.544281 4.029935 3.404596 12 H 3.515085 2.956510 2.202344 1.106320 2.141454 13 H 4.036540 3.534131 2.198221 1.105680 2.148685 14 H 2.221702 3.122066 3.695335 3.148476 2.245414 15 H 2.967990 2.174069 1.107637 2.168901 2.718462 16 C 3.740281 5.068889 5.307357 4.954355 3.546747 17 C 2.884226 4.097398 4.245039 3.646331 2.179634 18 C 3.039061 3.742158 3.356203 2.607661 1.347210 19 C 4.163308 4.662374 3.971712 3.375297 2.574816 20 C 4.577906 5.313319 4.912078 4.654600 3.707225 21 C 4.809991 5.899626 5.795317 5.401743 4.150028 22 H 3.601162 4.798768 4.952656 4.109395 2.686035 23 H 3.407115 4.776789 5.239418 5.206656 3.898340 24 H 4.487069 5.914977 6.258377 5.806332 4.349019 25 H 5.091848 5.574504 4.767498 3.895135 3.174137 26 H 4.292404 4.422966 3.460447 3.065333 2.755753 27 H 5.626581 6.243448 5.689539 5.429400 4.633986 28 H 4.153223 4.823761 4.571424 4.670837 3.832500 29 H 5.540949 6.608157 6.379241 5.738095 4.486679 30 H 5.500170 6.633007 6.631380 6.391509 5.159631 6 7 8 9 10 6 C 0.000000 7 H 3.994517 0.000000 8 H 2.936810 2.424391 0.000000 9 H 3.490301 2.539655 1.770628 0.000000 10 H 2.149936 3.967437 3.073965 2.417870 0.000000 11 H 2.183574 4.336496 2.429996 2.549493 1.769763 12 H 2.949548 2.479261 2.893850 3.962045 4.236075 13 H 3.541453 2.582909 3.956611 4.332805 4.332332 14 H 1.085803 4.532029 3.120841 4.098309 3.053723 15 H 3.467603 1.772841 3.070487 2.419640 2.902803 16 C 3.180372 6.411166 5.816369 5.585838 3.223931 17 C 1.852483 5.320865 4.702744 4.852658 2.792469 18 C 2.139638 4.385595 4.458943 4.521793 2.927189 19 C 3.558713 4.904066 5.522683 5.251787 3.759129 20 C 4.256374 5.895142 6.286805 5.684324 3.845881 21 C 4.288492 6.859808 6.773823 6.348336 4.135782 22 H 2.287932 5.971236 5.215218 5.658764 3.732292 23 H 3.312932 6.330299 5.575207 5.103448 2.691686 24 H 3.802679 7.358116 6.554318 6.466258 4.091362 25 H 4.254841 5.619961 6.344688 6.247171 4.791500 26 H 3.941236 4.253570 5.317257 4.913966 3.902742 27 H 5.322120 6.590480 7.240473 6.553900 4.865451 28 H 4.213848 5.537782 5.870457 5.003388 3.252251 29 H 4.756773 7.420417 7.410992 7.172922 5.009940 30 H 5.169512 7.691329 7.547414 6.948256 4.695540 11 12 13 14 15 11 H 0.000000 12 H 4.305416 0.000000 13 H 5.062934 1.772692 0.000000 14 H 2.460016 3.104618 4.113851 0.000000 15 H 3.963567 3.090184 2.443790 4.349489 0.000000 16 C 4.197018 5.666538 5.395498 3.841896 5.099485 17 C 3.495931 4.225368 4.189558 2.484600 4.294830 18 C 3.982351 3.408894 2.886020 2.993019 3.272310 19 C 5.160706 4.333563 3.203073 4.463896 3.504511 20 C 5.433190 5.653504 4.615615 5.218333 4.265606 21 C 5.455140 6.260575 5.545946 5.075635 5.344145 22 H 4.058373 4.459520 4.639516 2.451784 5.158745 23 H 3.719998 5.956373 5.752402 4.041179 4.973599 24 H 4.754324 6.400675 6.279498 4.217396 6.141244 25 H 6.072407 4.720692 3.517971 5.012107 4.388110 26 H 5.365157 4.109002 2.683996 4.892621 2.824496 27 H 6.502648 6.450232 5.202106 6.279334 4.933223 28 H 4.965265 5.716534 4.757095 5.253297 3.814151 29 H 6.205727 6.515590 5.770770 5.416272 6.000921 30 H 6.037301 7.280108 6.548268 5.956136 6.094146 16 17 18 19 20 16 C 0.000000 17 C 1.546169 0.000000 18 C 2.538891 1.488784 0.000000 19 C 3.028848 2.653438 1.476276 0.000000 20 C 2.554120 3.009151 2.488960 1.539266 0.000000 21 C 1.556879 2.609215 2.858176 2.525069 1.532718 22 H 2.170360 1.098587 2.205165 3.370534 3.849696 23 H 1.104436 2.182260 3.091833 3.574912 2.894009 24 H 1.106172 2.179341 3.413506 3.965797 3.487914 25 H 3.591324 3.201858 2.130310 1.109286 2.184451 26 H 3.965123 3.492037 2.124656 1.110248 2.179102 27 H 3.518171 4.058788 3.433153 2.175947 1.105070 28 H 2.792990 3.294744 2.848966 2.179483 1.107037 29 H 2.196431 2.963379 3.164645 2.770878 2.171830 30 H 2.186071 3.541033 3.906096 3.487144 2.175652 21 22 23 24 25 21 C 0.000000 22 H 3.215268 0.000000 23 H 2.179525 2.968950 0.000000 24 H 2.170106 2.292923 1.768076 0.000000 25 H 2.889537 3.620750 4.346593 4.336697 0.000000 26 H 3.480403 4.269715 4.319631 4.972173 1.772603 27 H 2.183413 4.813576 3.861112 4.330889 2.446742 28 H 2.172359 4.299971 2.696552 3.819186 3.087978 29 H 1.105834 3.237457 3.085349 2.442921 2.695089 30 H 1.105636 4.134755 2.434779 2.533312 3.857164 26 27 28 29 30 26 H 0.000000 27 H 2.561408 0.000000 28 H 2.444633 1.770369 0.000000 29 H 3.817521 2.526792 3.087706 0.000000 30 H 4.326520 2.495982 2.520987 1.768397 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7198671 0.6815595 0.5988167 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 417.2441452743 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_bis_cyclohexane\bis_cyclohexene_IRC_attempt1.chk" B after Tr= -0.000045 -0.000106 0.000078 Rot= 1.000000 0.000030 0.000022 0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.507567679062E-01 A.U. after 12 cycles NFock= 11 Conv=0.84D-08 -V/T= 1.0012 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.37D-03 Max=6.80D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.01D-03 Max=1.23D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.88D-04 Max=3.38D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=4.63D-05 Max=7.74D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.07D-05 Max=1.74D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.85D-06 Max=2.74D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=3.55D-07 Max=4.42D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 56 RMS=4.54D-08 Max=4.66D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=5.86D-09 Max=5.59D-08 NDo= 93 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 -0.005295002 0.000573119 0.000671924 2 6 -0.001873470 -0.001938383 0.004916257 3 6 0.001467921 -0.000625545 -0.001786413 4 6 0.002679964 -0.001305025 -0.002600969 5 6 -0.001059349 0.005087970 -0.001956153 6 6 -0.040318608 -0.003493895 -0.007493379 7 1 0.000163456 -0.000148758 -0.000288947 8 1 -0.000365370 -0.000171448 0.000735740 9 1 0.000152360 -0.000515065 0.000481359 10 1 0.000472891 -0.000431270 -0.001010725 11 1 0.000005884 0.000065511 0.000821599 12 1 0.000143363 -0.000385900 -0.000216545 13 1 0.000498530 -0.000031282 -0.000059745 14 1 -0.003943298 -0.000925108 -0.000607909 15 1 0.000151016 -0.000110821 -0.000216503 16 6 0.017026098 -0.003281073 -0.002742637 17 6 0.021787962 -0.003739705 -0.002464386 18 6 -0.000058805 0.011494395 0.002896164 19 6 -0.004324556 0.006112594 0.003907233 20 6 0.000864696 -0.000982413 0.001986491 21 6 0.009595738 -0.005821467 0.003346131 22 1 -0.000972031 0.001768644 0.000418775 23 1 0.001104096 -0.000002707 -0.000407321 24 1 0.001750673 -0.000410754 -0.000084641 25 1 -0.000746357 0.000394536 0.000166340 26 1 -0.000571980 0.000756961 0.000361354 27 1 -0.000332906 -0.000466880 0.000041751 28 1 0.000329427 0.000117858 0.000244041 29 1 0.000940279 -0.000823817 0.000458140 30 1 0.000727374 -0.000760275 0.000482970 ------------------------------------------------------------------- Cartesian Forces: Max 0.040318608 RMS 0.005772644 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 = 0.000000918 at pt 29 Maximum DWI gradient std dev = 0.001019799 at pt 71 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17517 NET REACTION COORDINATE UP TO THIS POINT = 2.97805 # 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 1.489273 -1.419444 -0.694847 2 6 0 2.721466 -0.518581 -0.980548 3 6 0 2.553461 0.971741 -0.616378 4 6 0 1.980952 1.198289 0.802204 5 6 0 0.813857 0.307805 0.877333 6 6 0 0.882052 -1.181038 0.688191 7 1 0 3.527343 1.484468 -0.709611 8 1 0 3.595454 -0.924349 -0.437538 9 1 0 2.964555 -0.591969 -2.058124 10 1 0 0.709766 -1.208411 -1.455021 11 1 0 1.771419 -2.477939 -0.827674 12 1 0 2.730778 0.954784 1.578402 13 1 0 1.707584 2.259403 0.951110 14 1 0 1.283892 -1.804633 1.482336 15 1 0 1.874465 1.449636 -1.349492 16 6 0 -2.182018 -1.341321 -0.043014 17 6 0 -0.929116 -0.988219 0.794298 18 6 0 -0.507728 0.436291 0.652651 19 6 0 -1.308785 1.555791 0.122011 20 6 0 -2.349915 1.060432 -0.897813 21 6 0 -3.124685 -0.136630 -0.335856 22 1 0 -1.085600 -1.337379 1.825898 23 1 0 -1.874604 -1.792970 -1.002559 24 1 0 -2.771061 -2.112714 0.487595 25 1 0 -1.813331 2.092984 0.951057 26 1 0 -0.638564 2.297992 -0.360532 27 1 0 -3.038348 1.885182 -1.156582 28 1 0 -1.844930 0.769783 -1.839105 29 1 0 -3.655225 0.162017 0.587254 30 1 0 -3.905761 -0.452373 -1.051874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552893 0.000000 3 C 2.618477 1.543342 0.000000 4 C 3.055395 2.583449 1.546437 0.000000 5 C 2.431322 2.788119 2.387092 1.469937 0.000000 6 C 1.529166 2.570405 3.021584 2.623314 1.502358 7 H 3.547767 2.176018 1.104548 2.181469 3.356476 8 H 2.178836 1.106058 2.170919 2.940947 3.314268 9 H 2.172485 1.107089 2.166291 3.514822 3.748600 10 H 1.109067 2.178973 2.975835 3.535984 2.783814 11 H 1.103477 2.182898 3.543519 4.026793 3.403578 12 H 3.513682 2.952816 2.201997 1.106353 2.141183 13 H 4.036180 3.532203 2.197863 1.105832 2.147772 14 H 2.220514 3.128314 3.704681 3.156899 2.247077 15 H 2.967920 2.174260 1.107644 2.168942 2.717980 16 C 3.729526 5.059647 5.301299 4.949175 3.541458 17 C 2.872649 4.086243 4.237900 3.639969 2.173598 18 C 3.040973 3.742567 3.356787 2.607016 1.346691 19 C 4.165143 4.664931 3.975334 3.378289 2.575576 20 C 4.574969 5.312159 4.912247 4.654618 3.705003 21 C 4.802405 5.893980 5.792109 5.398585 4.145053 22 H 3.604284 4.800033 4.953737 4.108686 2.685952 23 H 3.398511 4.769529 5.234551 5.202894 3.895519 24 H 4.475404 5.904622 6.251653 5.800289 4.343092 25 H 5.094443 5.578149 4.773145 3.901182 3.177171 26 H 4.296369 4.428014 3.466039 3.069717 2.757296 27 H 5.624331 6.243758 5.691619 5.431577 4.632970 28 H 4.149572 4.821719 4.569649 4.668779 3.829048 29 H 5.532690 6.601773 6.375905 5.734680 4.480859 30 H 5.492639 6.627941 6.628674 6.388715 5.155047 6 7 8 9 10 6 C 0.000000 7 H 4.007036 0.000000 8 H 2.948848 2.425091 0.000000 9 H 3.496579 2.539057 1.770539 0.000000 10 H 2.150299 3.968119 3.072972 2.414084 0.000000 11 H 2.184210 4.335652 2.427540 2.548423 1.769851 12 H 2.961757 2.479936 2.888394 3.958714 4.238580 13 H 3.547853 2.582642 3.953312 4.331949 4.337146 14 H 1.086744 4.544875 3.131155 4.102443 3.051748 15 H 3.472388 1.772757 3.070712 2.420456 2.903940 16 C 3.154183 6.405172 5.805919 5.577580 3.220845 17 C 1.824491 5.313751 4.689694 4.842932 2.791747 18 C 2.132722 4.385912 4.458245 4.523534 2.937620 19 C 3.551135 4.907628 5.524107 5.256167 3.768607 20 C 4.240896 5.895539 6.284793 5.685098 3.849647 21 C 4.265372 6.856903 6.766913 6.344476 4.135730 22 H 2.278261 5.972509 5.215937 5.660831 3.742245 23 H 3.291237 6.325223 5.567341 5.096476 2.688010 24 H 3.775380 7.351389 6.542217 6.456829 4.087503 25 H 4.248930 5.625913 6.347239 6.252386 4.801504 26 H 3.939003 4.258926 5.321308 4.920992 3.912897 27 H 5.307958 6.593075 7.240015 6.556210 4.869060 28 H 4.198733 5.536049 5.867900 5.003347 3.253805 29 H 4.732955 7.417548 7.402887 7.168542 5.010200 30 H 5.146060 7.688923 7.541114 6.945017 4.694381 11 12 13 14 15 11 H 0.000000 12 H 4.300368 0.000000 13 H 5.060687 1.772696 0.000000 14 H 2.455030 3.117225 4.120449 0.000000 15 H 3.963427 3.090423 2.444656 4.354112 0.000000 16 C 4.187751 5.660093 5.392819 3.814955 5.094249 17 C 3.484674 4.217215 4.186146 2.457098 4.289409 18 C 3.984797 3.407899 2.884514 2.986640 3.272657 19 C 5.163385 4.335938 3.206393 4.457007 3.508514 20 C 5.432346 5.652986 4.617288 5.203677 4.266249 21 C 5.449353 6.256359 5.545095 5.052090 5.341834 22 H 4.062620 4.458700 4.637237 2.439437 5.158734 23 H 3.713926 5.951559 5.750705 4.018823 4.968940 24 H 4.743148 6.392937 6.276027 4.186535 6.135645 25 H 6.075167 4.726308 3.524846 5.006642 4.393889 26 H 5.369894 4.112924 2.688179 4.891169 2.830736 27 H 6.502220 6.452022 5.206369 6.265810 4.935852 28 H 4.964743 5.714078 4.756534 5.239190 3.812586 29 H 6.198375 6.510906 5.769847 5.391081 5.998868 30 H 6.031878 7.276132 6.547925 5.931554 6.092391 16 17 18 19 20 16 C 0.000000 17 C 1.547752 0.000000 18 C 2.539114 1.492266 0.000000 19 C 3.030352 2.658591 1.475315 0.000000 20 C 2.554856 3.013117 2.487397 1.539277 0.000000 21 C 1.557453 2.612083 2.855495 2.524168 1.532651 22 H 2.166791 1.100272 2.203712 3.365037 3.842732 23 H 1.104181 2.184094 3.094781 3.577570 2.894614 24 H 1.106149 2.179752 3.412821 3.966086 3.487918 25 H 3.594240 3.209395 2.130324 1.109261 2.184584 26 H 3.965813 3.495316 2.123579 1.110363 2.179208 27 H 3.519042 4.063400 3.431712 2.175933 1.105040 28 H 2.792191 3.296073 2.847485 2.179733 1.107031 29 H 2.197181 2.966071 3.160101 2.768544 2.171729 30 H 2.186165 3.543430 3.904070 3.486405 2.175539 21 22 23 24 25 21 C 0.000000 22 H 3.205129 0.000000 23 H 2.179600 2.971575 0.000000 24 H 2.169800 2.287571 1.768172 0.000000 25 H 2.889113 3.614184 4.349828 4.338195 0.000000 26 H 3.479769 4.265705 4.321569 4.972041 1.772673 27 H 2.183751 4.805550 3.860935 4.331043 2.446628 28 H 2.172352 4.295225 2.695996 3.818382 3.088181 29 H 1.105801 3.222639 3.085464 2.442555 2.693243 30 H 1.105647 4.125302 2.434180 2.532635 3.856014 26 27 28 29 30 26 H 0.000000 27 H 2.561849 0.000000 28 H 2.444774 1.770366 0.000000 29 H 3.815879 2.528003 3.087680 0.000000 30 H 4.326320 2.495503 2.521988 1.768329 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7191786 0.6831663 0.5996912 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 417.3761833938 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_bis_cyclohexane\bis_cyclohexene_IRC_attempt1.chk" B after Tr= -0.000018 -0.000128 0.000078 Rot= 1.000000 0.000027 0.000021 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.478732883795E-01 A.U. after 13 cycles NFock= 12 Conv=0.65D-08 -V/T= 1.0011 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.35D-03 Max=6.92D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.00D-03 Max=1.21D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.83D-04 Max=3.43D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=4.37D-05 Max=7.55D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.01D-05 Max=1.67D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.76D-06 Max=2.45D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=3.26D-07 Max=3.78D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 51 RMS=4.21D-08 Max=4.01D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=5.50D-09 Max=4.81D-08 NDo= 93 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 -0.005846164 0.000431068 0.000606221 2 6 -0.002147076 -0.002132822 0.005082976 3 6 0.001410273 -0.000756534 -0.001766911 4 6 0.002685187 -0.001424499 -0.002423034 5 6 -0.001072185 0.004782454 -0.001903669 6 6 -0.038168503 -0.003035656 -0.007442393 7 1 0.000162631 -0.000169940 -0.000288226 8 1 -0.000411264 -0.000196321 0.000778408 9 1 0.000149404 -0.000551034 0.000505282 10 1 0.000430684 -0.000441925 -0.000994533 11 1 -0.000051097 0.000051117 0.000838901 12 1 0.000155848 -0.000399789 -0.000216218 13 1 0.000500682 -0.000044420 -0.000042765 14 1 -0.003611256 -0.000831315 -0.000634322 15 1 0.000148737 -0.000118071 -0.000212634 16 6 0.017026411 -0.003264960 -0.002861365 17 6 0.020183971 -0.002790512 -0.002688056 18 6 -0.000216616 0.011338332 0.002831539 19 6 -0.004442057 0.006278228 0.003920071 20 6 0.000842558 -0.001009474 0.002032252 21 6 0.009772565 -0.006029877 0.003327381 22 1 -0.000768420 0.001571095 0.000289794 23 1 0.001166128 0.000010398 -0.000410790 24 1 0.001766320 -0.000449669 -0.000129179 25 1 -0.000759345 0.000387953 0.000176547 26 1 -0.000591833 0.000781498 0.000373841 27 1 -0.000355616 -0.000489948 0.000045098 28 1 0.000335331 0.000128478 0.000248955 29 1 0.000968793 -0.000851073 0.000468786 30 1 0.000735908 -0.000772783 0.000488043 ------------------------------------------------------------------- Cartesian Forces: Max 0.038168503 RMS 0.005540445 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 = 0.000000919 at pt 29 Maximum DWI gradient std dev = 0.000993629 at pt 36 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17517 NET REACTION COORDINATE UP TO THIS POINT = 3.15322 # 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 1.486283 -1.419267 -0.694576 2 6 0 2.720344 -0.519680 -0.978018 3 6 0 2.554137 0.971334 -0.617239 4 6 0 1.982269 1.197561 0.801057 5 6 0 0.813324 0.310083 0.876409 6 6 0 0.863907 -1.182413 0.684563 7 1 0 3.528291 1.483407 -0.711293 8 1 0 3.592912 -0.925577 -0.432858 9 1 0 2.965431 -0.595294 -2.055110 10 1 0 0.712097 -1.211001 -1.460804 11 1 0 1.770951 -2.477718 -0.822769 12 1 0 2.731719 0.952402 1.577143 13 1 0 1.710519 2.259107 0.950912 14 1 0 1.263737 -1.809210 1.478567 15 1 0 1.875325 1.448923 -1.350722 16 6 0 -2.173679 -1.342924 -0.044460 17 6 0 -0.919629 -0.989350 0.792929 18 6 0 -0.507868 0.441816 0.654025 19 6 0 -1.310993 1.558913 0.123942 20 6 0 -2.349507 1.059929 -0.896803 21 6 0 -3.119852 -0.139640 -0.334233 22 1 0 -1.089614 -1.328776 1.827438 23 1 0 -1.867610 -1.792864 -1.004984 24 1 0 -2.760724 -2.115475 0.486680 25 1 0 -1.817810 2.095232 0.952125 26 1 0 -0.642080 2.302634 -0.358308 27 1 0 -3.040499 1.882258 -1.156309 28 1 0 -1.842951 0.770565 -1.837639 29 1 0 -3.649487 0.156965 0.590028 30 1 0 -3.901448 -0.456919 -1.049016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553223 0.000000 3 C 2.619402 1.543019 0.000000 4 C 3.054621 2.580461 1.545890 0.000000 5 C 2.431362 2.786419 2.387188 1.469601 0.000000 6 C 1.531495 2.578711 3.031532 2.632219 1.505625 7 H 3.549027 2.176299 1.104555 2.181535 3.356863 8 H 2.179476 1.106041 2.170558 2.936738 3.311668 9 H 2.172065 1.107209 2.165862 3.512638 3.747676 10 H 1.108983 2.178087 2.977801 3.539848 2.790431 11 H 1.103534 2.181596 3.542821 4.023573 3.402365 12 H 3.512354 2.948899 2.201637 1.106385 2.140990 13 H 4.035883 3.530181 2.197533 1.105977 2.146905 14 H 2.219039 3.133593 3.713348 3.164803 2.248748 15 H 2.967894 2.174480 1.107643 2.169049 2.717520 16 C 3.718037 5.049824 5.294913 4.943771 3.535904 17 C 2.861103 4.075076 4.230827 3.633683 2.167630 18 C 3.042860 3.742912 3.357436 2.606444 1.346238 19 C 4.167046 4.667605 3.979174 3.381514 2.576530 20 C 4.571716 5.310852 4.912406 4.654670 3.702708 21 C 4.794139 5.887850 5.788653 5.395241 4.139780 22 H 3.606104 4.800104 4.954177 4.107590 2.685421 23 H 3.388883 4.761412 5.229052 5.198653 3.892228 24 H 4.462862 5.893556 6.244579 5.794051 4.336939 25 H 5.097093 5.581940 4.779118 3.907587 3.180465 26 H 4.300646 4.433441 3.472062 3.074496 2.759165 27 H 5.621834 6.244070 5.693885 5.433994 4.632022 28 H 4.145571 4.819475 4.567720 4.666621 3.825428 29 H 5.523663 6.594798 6.372256 5.730973 4.474611 30 H 5.484468 6.622470 6.625777 6.385781 5.150207 6 7 8 9 10 6 C 0.000000 7 H 4.019198 0.000000 8 H 2.960078 2.425882 0.000000 9 H 3.502417 2.538435 1.770458 0.000000 10 H 2.150921 3.968948 3.072009 2.410355 0.000000 11 H 2.184627 4.334879 2.425019 2.547345 1.769980 12 H 2.973693 2.480612 2.882458 3.955155 4.241262 13 H 3.554117 2.582428 3.949739 4.331117 4.342219 14 H 1.087741 4.556865 3.139970 4.105634 3.049928 15 H 3.476964 1.772669 3.070965 2.421428 2.905239 16 C 3.127965 6.398850 5.794705 5.568852 3.217318 17 C 1.797224 5.306713 4.676499 4.833249 2.791230 18 C 2.126222 4.386295 4.457295 4.525353 2.948325 19 C 3.543917 4.911414 5.525486 5.260862 3.778456 20 C 4.225499 5.895953 6.282501 5.685948 3.853393 21 C 4.242129 6.853777 6.759336 6.340324 4.135312 22 H 2.268001 5.973154 5.215128 5.661763 3.751342 23 H 3.269313 6.319490 5.558491 5.088735 2.683510 24 H 3.748028 7.344304 6.529173 6.446743 4.083044 25 H 4.243365 5.632237 6.349754 6.257938 4.811843 26 H 3.937148 4.264708 5.325605 4.928617 3.923637 27 H 5.293903 6.595917 7.239438 6.558758 4.872673 28 H 4.183624 5.534170 5.865059 5.003339 3.255285 29 H 4.708885 7.414404 7.393953 7.163783 5.010055 30 H 5.122524 7.686348 7.534237 6.941571 4.692868 11 12 13 14 15 11 H 0.000000 12 H 4.295157 0.000000 13 H 5.058370 1.772708 0.000000 14 H 2.449555 3.129087 4.126649 0.000000 15 H 3.963349 3.090685 2.445624 4.358250 0.000000 16 C 4.177754 5.653410 5.390026 3.788517 5.088729 17 C 3.473462 4.209243 4.182715 2.430917 4.283944 18 C 3.987182 3.407017 2.883041 2.980868 3.273054 19 C 5.166142 4.338567 3.209935 4.450673 3.512741 20 C 5.431261 5.652506 4.619079 5.189400 4.266915 21 C 5.442906 6.251943 5.544192 5.028873 5.339342 22 H 4.065279 4.457466 4.634862 2.427095 5.158214 23 H 3.706933 5.946234 5.748652 3.996703 4.963696 24 H 4.730957 6.384975 6.272519 4.156191 6.129758 25 H 6.077937 4.732327 3.532133 5.001773 4.400008 26 H 5.374961 4.117235 2.692708 4.890144 2.837435 27 H 6.501591 6.454060 5.211004 6.252676 4.938715 28 H 4.964030 5.711515 4.755935 5.225320 3.810883 29 H 6.190210 6.505913 5.768787 5.366108 5.996600 30 H 6.025855 7.271988 6.547571 5.907327 6.090515 16 17 18 19 20 16 C 0.000000 17 C 1.548831 0.000000 18 C 2.539312 1.495686 0.000000 19 C 3.032036 2.663522 1.474416 0.000000 20 C 2.555602 3.016502 2.485712 1.539291 0.000000 21 C 1.557916 2.614093 2.852579 2.523287 1.532606 22 H 2.163192 1.101959 2.202345 3.360008 3.835978 23 H 1.103961 2.185588 3.097581 3.580322 2.895229 24 H 1.106150 2.179811 3.412199 3.966665 3.488025 25 H 3.597324 3.216631 2.130398 1.109230 2.184740 26 H 3.966660 3.498505 2.122611 1.110464 2.179357 27 H 3.519856 4.067401 3.430219 2.175956 1.105007 28 H 2.791363 3.296924 2.845859 2.179970 1.107024 29 H 2.197783 2.967715 3.155155 2.766089 2.171626 30 H 2.186166 3.545066 3.901853 3.485666 2.175435 21 22 23 24 25 21 C 0.000000 22 H 3.195110 0.000000 23 H 2.179717 2.973763 0.000000 24 H 2.169515 2.282353 1.768274 0.000000 25 H 2.888716 3.608361 4.353165 4.340021 0.000000 26 H 3.479172 4.262031 4.323565 4.972157 1.772736 27 H 2.184074 4.797858 3.860711 4.331231 2.446593 28 H 2.172368 4.290400 2.695383 3.817591 3.088391 29 H 1.105778 3.208046 3.085609 2.442246 2.691288 30 H 1.105655 4.115888 2.433759 2.531882 3.854813 26 27 28 29 30 26 H 0.000000 27 H 2.562407 0.000000 28 H 2.444942 1.770365 0.000000 29 H 3.814149 2.529268 3.087660 0.000000 30 H 4.326164 2.494894 2.523105 1.768277 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7185557 0.6848294 0.6005935 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 417.5162283239 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_bis_cyclohexane\bis_cyclohexene_IRC_attempt1.chk" B after Tr= 0.000008 -0.000152 0.000079 Rot= 1.000000 0.000025 0.000021 -0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.451236637084E-01 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 1.0010 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.33D-03 Max=7.01D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.00D-03 Max=1.23D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.79D-04 Max=3.42D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=4.15D-05 Max=7.30D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=9.57D-06 Max=1.59D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.67D-06 Max=2.21D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=3.01D-07 Max=3.20D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 45 RMS=3.92D-08 Max=3.47D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=5.27D-09 Max=3.69D-08 NDo= 93 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 -0.006316975 0.000284601 0.000491148 2 6 -0.002411363 -0.002332687 0.005196401 3 6 0.001336257 -0.000901527 -0.001730673 4 6 0.002668261 -0.001531184 -0.002237028 5 6 -0.001094193 0.004469534 -0.001853870 6 6 -0.035451652 -0.002553863 -0.007310278 7 1 0.000160824 -0.000193060 -0.000285875 8 1 -0.000457412 -0.000221832 0.000818114 9 1 0.000149671 -0.000583450 0.000525639 10 1 0.000378496 -0.000444672 -0.000964537 11 1 -0.000112676 0.000035031 0.000836695 12 1 0.000164566 -0.000413572 -0.000213683 13 1 0.000502017 -0.000056632 -0.000025053 14 1 -0.003257530 -0.000737631 -0.000647731 15 1 0.000145181 -0.000125600 -0.000206937 16 6 0.016863814 -0.003246982 -0.003011593 17 6 0.018229531 -0.001803771 -0.002828727 18 6 -0.000352554 0.011108560 0.002757507 19 6 -0.004533588 0.006409611 0.003924931 20 6 0.000815566 -0.001034894 0.002073731 21 6 0.009869780 -0.006203834 0.003270420 22 1 -0.000593772 0.001385709 0.000184431 23 1 0.001221084 0.000026757 -0.000416616 24 1 0.001763677 -0.000491556 -0.000185559 25 1 -0.000768932 0.000377970 0.000186837 26 1 -0.000609885 0.000802663 0.000385417 27 1 -0.000376148 -0.000510786 0.000049342 28 1 0.000339448 0.000139057 0.000253054 29 1 0.000991216 -0.000873977 0.000475957 30 1 0.000737289 -0.000777984 0.000488539 ------------------------------------------------------------------- Cartesian Forces: Max 0.035451652 RMS 0.005246609 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 = 0.000000912 at pt 29 Maximum DWI gradient std dev = 0.001022697 at pt 36 Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17516 NET REACTION COORDINATE UP TO THIS POINT = 3.32838 # 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 1.482887 -1.419157 -0.694361 2 6 0 2.719019 -0.520952 -0.975288 3 6 0 2.554811 0.970822 -0.618129 4 6 0 1.983653 1.196737 0.799939 5 6 0 0.812746 0.312336 0.875453 6 6 0 0.846199 -1.183613 0.680805 7 1 0 3.529284 1.482130 -0.713059 8 1 0 3.589931 -0.927040 -0.427653 9 1 0 2.966376 -0.599012 -2.051799 10 1 0 0.714214 -1.213739 -1.466716 11 1 0 1.770060 -2.477590 -0.817644 12 1 0 2.732760 0.949788 1.575830 13 1 0 1.713641 2.258722 0.950813 14 1 0 1.244591 -1.813483 1.474523 15 1 0 1.876213 1.448118 -1.351986 16 6 0 -2.164956 -1.344616 -0.046084 17 6 0 -0.910658 -0.990027 0.791430 18 6 0 -0.508084 0.447541 0.655443 19 6 0 -1.313377 1.562285 0.125992 20 6 0 -2.349089 1.059382 -0.895710 21 6 0 -3.114693 -0.142917 -0.332549 22 1 0 -1.092883 -1.320735 1.828459 23 1 0 -1.859866 -1.792638 -1.007604 24 1 0 -2.749826 -2.118679 0.485318 25 1 0 -1.822615 2.097545 0.953325 26 1 0 -0.645919 2.307684 -0.355878 27 1 0 -3.042904 1.879035 -1.155990 28 1 0 -1.840829 0.771461 -1.836060 29 1 0 -3.643278 0.151474 0.593007 30 1 0 -3.896886 -0.461752 -1.045994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553614 0.000000 3 C 2.620464 1.542697 0.000000 4 C 3.053948 2.577334 1.545373 0.000000 5 C 2.431352 2.784509 2.387296 1.469316 0.000000 6 C 1.533602 2.586353 3.041081 2.640844 1.508930 7 H 3.550431 2.176610 1.104557 2.181648 3.357286 8 H 2.180125 1.106028 2.170169 2.932156 3.308609 9 H 2.171639 1.107319 2.165450 3.510394 3.746663 10 H 1.108867 2.177314 2.979967 3.543951 2.797207 11 H 1.103607 2.180323 3.542201 4.020308 3.400988 12 H 3.511103 2.944736 2.201264 1.106413 2.140870 13 H 4.035671 3.528064 2.197233 1.106111 2.146091 14 H 2.217281 3.137857 3.721320 3.172176 2.250441 15 H 2.967902 2.174733 1.107635 2.169221 2.717066 16 C 3.705749 5.039351 5.288165 4.938135 3.530075 17 C 2.849699 4.063973 4.223892 3.627540 2.161789 18 C 3.044750 3.743189 3.358145 2.605941 1.345837 19 C 4.169061 4.670430 3.983268 3.385002 2.577686 20 C 4.568122 5.309379 4.912548 4.654755 3.700310 21 C 4.785127 5.881175 5.784916 5.391691 4.134163 22 H 3.606785 4.799089 4.954059 4.106165 2.684504 23 H 3.378107 4.752307 5.222813 5.193863 3.888403 24 H 4.449363 5.881698 6.237130 5.787641 4.330585 25 H 5.099844 5.585921 4.785482 3.914417 3.184048 26 H 4.305314 4.439331 3.478599 3.079735 2.761393 27 H 5.619071 6.244386 5.696364 5.436678 4.631128 28 H 4.141180 4.816998 4.565605 4.664334 3.821591 29 H 5.513780 6.587149 6.368241 5.726932 4.467864 30 H 5.475603 6.616548 6.622669 6.382695 5.145076 6 7 8 9 10 6 C 0.000000 7 H 4.030880 0.000000 8 H 2.970282 2.426775 0.000000 9 H 3.507711 2.537763 1.770388 0.000000 10 H 2.151784 3.969928 3.071090 2.406750 0.000000 11 H 2.184777 4.334189 2.422442 2.546246 1.770149 12 H 2.985227 2.481300 2.875964 3.951335 4.244108 13 H 3.560201 2.582272 3.945848 4.330319 4.347560 14 H 1.088779 4.567976 3.147169 4.107850 3.048258 15 H 3.481261 1.772577 3.071254 2.422588 2.906697 16 C 3.101829 6.392161 5.782619 5.559621 3.213245 17 C 1.770948 5.299824 4.663199 4.823716 2.790963 18 C 2.120234 4.386743 4.456041 4.527285 2.959295 19 C 3.537166 4.915466 5.526816 5.265953 3.788688 20 C 4.210260 5.896384 6.279881 5.686913 3.857065 21 C 4.218839 6.850402 6.750990 6.335869 4.134431 22 H 2.257421 5.973257 5.212848 5.661702 3.759684 23 H 3.247218 6.312987 5.548503 5.080128 2.678021 24 H 3.720747 7.336836 6.515062 6.435939 4.077858 25 H 4.238258 5.639007 6.352233 6.263914 4.822520 26 H 3.935770 4.271000 5.330199 4.936973 3.935014 27 H 5.280033 6.599044 7.238718 6.561603 4.876242 28 H 4.168578 5.532115 5.861882 5.003394 3.256636 29 H 4.684610 7.410945 7.384054 7.158614 5.009391 30 H 5.098997 7.683589 7.526703 6.937928 4.690921 11 12 13 14 15 11 H 0.000000 12 H 4.289805 0.000000 13 H 5.056014 1.772726 0.000000 14 H 2.443601 3.140156 4.132449 0.000000 15 H 3.963329 3.090973 2.446711 4.361897 0.000000 16 C 4.166928 5.646460 5.387148 3.762591 5.082892 17 C 3.462400 4.201507 4.179320 2.406199 4.278485 18 C 3.989527 3.406234 2.881611 2.975734 3.273499 19 C 5.169007 4.341475 3.213751 4.444947 3.517234 20 C 5.429885 5.652053 4.621021 5.175509 4.267608 21 C 5.435700 6.247289 5.543257 5.005962 5.336645 22 H 4.066525 4.455854 4.632424 2.414924 5.157258 23 H 3.698866 5.940307 5.746205 3.974801 4.957760 24 H 4.717616 6.376790 6.269040 4.126383 6.123558 25 H 6.080749 4.738807 3.539928 4.997554 4.406534 26 H 5.380431 4.121996 2.697659 4.889623 2.844685 27 H 6.500715 6.456363 5.216081 6.239944 4.941843 28 H 4.963066 5.708809 4.755298 5.211690 3.809014 29 H 6.181112 6.500546 5.767591 5.341291 5.994086 30 H 6.019139 7.267641 6.547231 5.883449 6.088506 16 17 18 19 20 16 C 0.000000 17 C 1.549331 0.000000 18 C 2.539526 1.499054 0.000000 19 C 3.033953 2.668200 1.473591 0.000000 20 C 2.556360 3.019206 2.483893 1.539313 0.000000 21 C 1.558251 2.615090 2.849417 2.522442 1.532587 22 H 2.159587 1.103631 2.201080 3.355416 3.829373 23 H 1.103778 2.186711 3.100233 3.583183 2.895838 24 H 1.106180 2.179472 3.411721 3.967619 3.488252 25 H 3.600624 3.223504 2.130548 1.109192 2.184923 26 H 3.967712 3.501614 2.121768 1.110548 2.179556 27 H 3.520599 4.070680 3.428670 2.176022 1.104969 28 H 2.790494 3.297235 2.844068 2.180196 1.107016 29 H 2.198217 2.968099 3.149761 2.763500 2.171520 30 H 2.186059 3.545809 3.899446 3.484939 2.175341 21 22 23 24 25 21 C 0.000000 22 H 3.185110 0.000000 23 H 2.179878 2.975602 0.000000 24 H 2.169256 2.277323 1.768374 0.000000 25 H 2.888358 3.603193 4.356622 4.342269 0.000000 26 H 3.478625 4.258700 4.325628 4.972597 1.772790 27 H 2.184376 4.790411 3.860412 4.331455 2.446643 28 H 2.172409 4.285487 2.694681 3.816802 3.088608 29 H 1.105768 3.193470 3.085787 2.442017 2.689208 30 H 1.105660 4.106429 2.433553 2.531021 3.853554 26 27 28 29 30 26 H 0.000000 27 H 2.563095 0.000000 28 H 2.445144 1.770368 0.000000 29 H 3.812320 2.530594 3.087648 0.000000 30 H 4.326063 2.494127 2.524360 1.768243 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7179901 0.6865516 0.6015244 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 417.6641015653 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_bis_cyclohexane\bis_cyclohexene_IRC_attempt1.chk" B after Tr= 0.000033 -0.000179 0.000082 Rot= 1.000000 0.000022 0.000020 -0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.425339137885E-01 A.U. after 13 cycles NFock= 12 Conv=0.43D-08 -V/T= 1.0010 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.31D-03 Max=7.09D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.99D-04 Max=1.25D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.75D-04 Max=3.38D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.95D-05 Max=7.03D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=9.08D-06 Max=1.52D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.60D-06 Max=2.00D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=2.80D-07 Max=2.75D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 44 RMS=3.68D-08 Max=2.90D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=5.11D-09 Max=3.34D-08 NDo= 93 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 -0.006689069 0.000133874 0.000324550 2 6 -0.002655935 -0.002536088 0.005247857 3 6 0.001246471 -0.001061283 -0.001678836 4 6 0.002629037 -0.001620234 -0.002045780 5 6 -0.001119871 0.004153641 -0.001807863 6 6 -0.032214789 -0.002049316 -0.007087770 7 1 0.000157996 -0.000217936 -0.000281836 8 1 -0.000502569 -0.000247420 0.000853620 9 1 0.000153850 -0.000611460 0.000541634 10 1 0.000316795 -0.000438032 -0.000920715 11 1 -0.000177631 0.000017292 0.000812107 12 1 0.000169329 -0.000426742 -0.000208963 13 1 0.000502628 -0.000067450 -0.000007165 14 1 -0.002889206 -0.000644346 -0.000647164 15 1 0.000140352 -0.000133515 -0.000199531 16 6 0.016526585 -0.003230018 -0.003198017 17 6 0.015969642 -0.000791660 -0.002866174 18 6 -0.000469474 0.010799955 0.002672692 19 6 -0.004596941 0.006500766 0.003924174 20 6 0.000783821 -0.001057949 0.002111774 21 6 0.009876292 -0.006338073 0.003171257 22 1 -0.000451584 0.001217369 0.000102517 23 1 0.001268243 0.000047062 -0.000425174 24 1 0.001741557 -0.000536403 -0.000254821 25 1 -0.000774698 0.000364308 0.000197371 26 1 -0.000625727 0.000819763 0.000396278 27 1 -0.000393823 -0.000528806 0.000054549 28 1 0.000341701 0.000149458 0.000256441 29 1 0.001006489 -0.000891970 0.000479124 30 1 0.000730531 -0.000774785 0.000483864 ------------------------------------------------------------------- Cartesian Forces: Max 0.032214789 RMS 0.004898906 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 = 0.000000886 at pt 29 Maximum DWI gradient std dev = 0.001101891 at pt 36 Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17515 NET REACTION COORDINATE UP TO THIS POINT = 3.50354 # 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 1.479058 -1.419124 -0.694238 2 6 0 2.717466 -0.522434 -0.972344 3 6 0 2.555482 0.970177 -0.619053 4 6 0 1.985113 1.195807 0.798845 5 6 0 0.812111 0.314581 0.874450 6 6 0 0.829104 -1.184613 0.676919 7 1 0 3.530330 1.480586 -0.714925 8 1 0 3.586433 -0.928785 -0.421836 9 1 0 2.967436 -0.603180 -2.048152 10 1 0 0.716046 -1.216601 -1.472736 11 1 0 1.768662 -2.477579 -0.812381 12 1 0 2.733898 0.946893 1.574457 13 1 0 1.717000 2.258243 0.950825 14 1 0 1.226503 -1.817453 1.470225 15 1 0 1.877130 1.447199 -1.353291 16 6 0 -2.155817 -1.346427 -0.047945 17 6 0 -0.902349 -0.990184 0.789832 18 6 0 -0.508378 0.453500 0.656917 19 6 0 -1.315968 1.565950 0.128195 20 6 0 -2.348658 1.058782 -0.894514 21 6 0 -3.109171 -0.146503 -0.330808 22 1 0 -1.095555 -1.313138 1.829056 23 1 0 -1.851251 -1.792244 -1.010490 24 1 0 -2.738326 -2.122436 0.483344 25 1 0 -1.827806 2.099928 0.954689 26 1 0 -0.650143 2.313213 -0.353195 27 1 0 -3.045599 1.875463 -1.155609 28 1 0 -1.838538 0.772492 -1.834343 29 1 0 -3.636529 0.145468 0.596217 30 1 0 -3.892057 -0.466896 -1.042795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554043 0.000000 3 C 2.621660 1.542382 0.000000 4 C 3.053400 2.574063 1.544883 0.000000 5 C 2.431324 2.782376 2.387404 1.469084 0.000000 6 C 1.535418 2.593156 3.050089 2.649079 1.512247 7 H 3.551966 2.176948 1.104553 2.181810 3.357737 8 H 2.180748 1.106022 2.169750 2.927145 3.305023 9 H 2.171202 1.107415 2.165059 3.508091 3.745572 10 H 1.108721 2.176681 2.982330 3.548283 2.804109 11 H 1.103700 2.179085 3.541678 4.017046 3.399492 12 H 3.509934 2.940303 2.200877 1.106441 2.140816 13 H 4.035576 3.525858 2.196971 1.106234 2.145338 14 H 2.215254 3.141049 3.728559 3.178989 2.252163 15 H 2.967932 2.175026 1.107617 2.169458 2.716600 16 C 3.692601 5.028157 5.281019 4.932272 3.523969 17 C 2.838584 4.053038 4.217176 3.621612 2.156142 18 C 3.046678 3.743396 3.358913 2.605506 1.345478 19 C 4.171239 4.673449 3.987662 3.388792 2.579058 20 C 4.564159 5.307722 4.912669 4.654870 3.697774 21 C 4.775300 5.873890 5.780861 5.387916 4.128159 22 H 3.606505 4.797102 4.953467 4.104467 2.683269 23 H 3.366035 4.742051 5.215696 5.188432 3.883968 24 H 4.434826 5.868961 6.229280 5.781102 4.324074 25 H 5.102749 5.590146 4.792308 3.921744 3.187957 26 H 4.310470 4.445788 3.485750 3.085509 2.764024 27 H 5.616021 6.244711 5.699083 5.439658 4.630272 28 H 4.136359 4.814255 4.563268 4.661885 3.817483 29 H 5.502949 6.578733 6.363806 5.722510 4.460539 30 H 5.465996 6.610132 6.619328 6.379447 5.139624 6 7 8 9 10 6 C 0.000000 7 H 4.041923 0.000000 8 H 2.979190 2.427781 0.000000 9 H 3.512341 2.537011 1.770334 0.000000 10 H 2.152863 3.971056 3.070236 2.403361 0.000000 11 H 2.184615 4.333595 2.419831 2.545106 1.770349 12 H 2.996186 2.482016 2.868827 3.947222 4.247094 13 H 3.566040 2.582177 3.941589 4.329572 4.353170 14 H 1.089838 4.578162 3.152601 4.109049 3.046737 15 H 3.485189 1.772483 3.071583 2.423974 2.908300 16 C 3.075933 6.385071 5.769545 5.549862 3.208502 17 C 1.745990 5.293170 4.649847 4.814474 2.791000 18 C 2.114869 4.387257 4.454425 4.529377 2.970500 19 C 3.531009 4.919832 5.528090 5.271542 3.799296 20 C 4.195282 5.896836 6.276875 5.688045 3.860585 21 C 4.195616 6.846747 6.741763 6.331111 4.132964 22 H 2.246831 5.972901 5.209151 5.660802 3.767366 23 H 3.225037 6.305568 5.537191 5.070538 2.671339 24 H 3.693716 7.328961 6.499748 6.424354 4.071790 25 H 4.233738 5.646310 6.354676 6.270422 4.833522 26 H 3.934983 4.277905 5.335151 4.946221 3.947078 27 H 5.266454 6.602498 7.237823 6.564822 4.879693 28 H 4.153673 5.529850 5.858313 5.003555 3.257783 29 H 4.660204 7.407125 7.373034 7.153007 5.008064 30 H 5.075618 7.680626 7.518427 6.934115 4.688446 11 12 13 14 15 11 H 0.000000 12 H 4.284353 0.000000 13 H 5.053669 1.772748 0.000000 14 H 2.437210 3.150351 4.137832 0.000000 15 H 3.963361 3.091288 2.447935 4.365032 0.000000 16 C 4.155165 5.639221 5.384227 3.737217 5.076706 17 C 3.451627 4.194067 4.176025 2.383132 4.273092 18 C 3.991863 3.405535 2.880241 2.971281 3.273992 19 C 5.172016 4.344688 3.217900 4.439889 3.522042 20 C 5.428159 5.651612 4.623155 5.162024 4.268329 21 C 5.427622 6.242355 5.542320 4.983358 5.333719 22 H 4.066552 4.453905 4.629958 2.403132 5.155934 23 H 3.689539 5.933668 5.743311 3.953119 4.950993 24 H 4.702974 6.368402 6.265685 4.097171 6.117022 25 H 6.083641 4.745813 3.548341 4.994042 4.413545 26 H 5.386386 4.127275 2.703120 4.889689 2.852592 27 H 6.499530 6.458954 5.221679 6.227639 4.945276 28 H 4.961779 5.705918 4.754626 5.198312 3.806945 29 H 6.170948 6.494734 5.766267 5.316580 5.991287 30 H 6.011628 7.263063 6.546940 5.859943 6.086353 16 17 18 19 20 16 C 0.000000 17 C 1.549181 0.000000 18 C 2.539807 1.502366 0.000000 19 C 3.036167 2.672576 1.472852 0.000000 20 C 2.557127 3.021108 2.481922 1.539352 0.000000 21 C 1.558433 2.614898 2.846002 2.521657 1.532597 22 H 2.156014 1.105267 2.199931 3.351217 3.822840 23 H 1.103634 2.187436 3.102728 3.586168 2.896414 24 H 1.106243 2.178701 3.411486 3.969058 3.488621 25 H 3.604196 3.229929 2.130794 1.109145 2.185137 26 H 3.969030 3.504647 2.121074 1.110613 2.179812 27 H 3.521251 4.073106 3.427057 2.176138 1.104928 28 H 2.789570 3.296933 2.842086 2.180415 1.107006 29 H 2.198454 2.966973 3.143866 2.760764 2.171412 30 H 2.185826 3.545519 3.896849 3.484238 2.175261 21 22 23 24 25 21 C 0.000000 22 H 3.175012 0.000000 23 H 2.180091 2.977187 0.000000 24 H 2.169027 2.272575 1.768465 0.000000 25 H 2.888053 3.598574 4.360216 4.345063 0.000000 26 H 3.478149 4.255706 4.327756 4.973458 1.772834 27 H 2.184647 4.783103 3.860001 4.331718 2.446786 28 H 2.172481 4.280463 2.693838 3.816005 3.088835 29 H 1.105771 3.178674 3.086009 2.441904 2.686986 30 H 1.105662 4.096838 2.433615 2.530021 3.852228 26 27 28 29 30 26 H 0.000000 27 H 2.563923 0.000000 28 H 2.445384 1.770373 0.000000 29 H 3.810381 2.531991 3.087645 0.000000 30 H 4.326033 2.493164 2.525781 1.768233 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7174724 0.6883342 0.6024838 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 417.8193845226 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_bis_cyclohexane\bis_cyclohexene_IRC_attempt1.chk" B after Tr= 0.000056 -0.000208 0.000086 Rot= 1.000000 0.000018 0.000020 -0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.401252679058E-01 A.U. after 13 cycles NFock= 12 Conv=0.33D-08 -V/T= 1.0009 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.30D-03 Max=7.15D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.96D-04 Max=1.26D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.72D-04 Max=3.33D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.78D-05 Max=6.77D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=8.65D-06 Max=1.45D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.53D-06 Max=1.84D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=2.64D-07 Max=2.47D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 42 RMS=3.52D-08 Max=2.50D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=5.04D-09 Max=4.05D-08 NDo= 93 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 -0.006945690 -0.000019793 0.000107293 2 6 -0.002868452 -0.002740639 0.005228482 3 6 0.001141965 -0.001236337 -0.001612854 4 6 0.002567679 -0.001686464 -0.001852315 5 6 -0.001143512 0.003841145 -0.001766410 6 6 -0.028543929 -0.001522824 -0.006764266 7 1 0.000154072 -0.000244231 -0.000276049 8 1 -0.000545152 -0.000272416 0.000883330 9 1 0.000162491 -0.000634168 0.000552392 10 1 0.000246515 -0.000420355 -0.000863480 11 1 -0.000244597 -0.000001956 0.000762917 12 1 0.000170017 -0.000438588 -0.000202090 13 1 0.000502513 -0.000076380 0.000010192 14 1 -0.002513512 -0.000551100 -0.000631839 15 1 0.000134247 -0.000141981 -0.000190563 16 6 0.016005717 -0.003215412 -0.003423454 17 6 0.013483117 0.000226260 -0.002783763 18 6 -0.000569651 0.010408962 0.002575212 19 6 -0.004629791 0.006543544 0.003919739 20 6 0.000747055 -0.001077463 0.002147061 21 6 0.009779111 -0.006426087 0.003025489 22 1 -0.000343407 0.001069543 0.000043116 23 1 0.001306819 0.000072176 -0.000436616 24 1 0.001699354 -0.000583744 -0.000337381 25 1 -0.000776114 0.000346583 0.000208367 26 1 -0.000638820 0.000831879 0.000406584 27 1 -0.000407800 -0.000543247 0.000060763 28 1 0.000341950 0.000159503 0.000259223 29 1 0.001013240 -0.000904370 0.000477612 30 1 0.000714562 -0.000762039 0.000473307 ------------------------------------------------------------------- Cartesian Forces: Max 0.028543929 RMS 0.004510111 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 = 0.000000828 at pt 29 Maximum DWI gradient std dev = 0.001216862 at pt 36 Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17514 NET REACTION COORDINATE UP TO THIS POINT = 3.67867 # 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 1.474774 -1.419183 -0.694251 2 6 0 2.715659 -0.524172 -0.969175 3 6 0 2.556143 0.969364 -0.620014 4 6 0 1.986657 1.194762 0.797772 5 6 0 0.811408 0.316835 0.873382 6 6 0 0.812845 -1.185372 0.672921 7 1 0 3.531436 1.478711 -0.716907 8 1 0 3.582337 -0.930864 -0.415314 9 1 0 2.968670 -0.607858 -2.044132 10 1 0 0.717500 -1.219540 -1.478825 11 1 0 1.766650 -2.477712 -0.807105 12 1 0 2.735127 0.943664 1.573021 13 1 0 1.720651 2.257666 0.950960 14 1 0 1.209563 -1.821090 1.465715 15 1 0 1.878080 1.446134 -1.354641 16 6 0 -2.146248 -1.348389 -0.050119 17 6 0 -0.894869 -0.989738 0.788185 18 6 0 -0.508756 0.459718 0.658456 19 6 0 -1.318797 1.569946 0.130589 20 6 0 -2.348214 1.058118 -0.893192 21 6 0 -3.103257 -0.150443 -0.329019 22 1 0 -1.097792 -1.305859 1.829324 23 1 0 -1.841627 -1.791614 -1.013727 24 1 0 -2.726195 -2.126877 0.480549 25 1 0 -1.833449 2.102378 0.956256 26 1 0 -0.654821 2.319298 -0.350202 27 1 0 -3.048620 1.871491 -1.155147 28 1 0 -1.836050 0.773684 -1.832458 29 1 0 -3.629173 0.138865 0.599683 30 1 0 -3.886957 -0.472363 -1.039417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554485 0.000000 3 C 2.622981 1.542079 0.000000 4 C 3.053010 2.570658 1.544421 0.000000 5 C 2.431313 2.780014 2.387494 1.468905 0.000000 6 C 1.536873 2.598917 3.058375 2.656777 1.515523 7 H 3.553613 2.177308 1.104545 2.182022 3.358203 8 H 2.181303 1.106025 2.169295 2.921653 3.300838 9 H 2.170750 1.107497 2.164699 3.505740 3.744426 10 H 1.108547 2.176217 2.984872 3.552817 2.811075 11 H 1.103817 2.177891 3.541276 4.013864 3.397943 12 H 3.508854 2.935589 2.200477 1.106467 2.140818 13 H 4.035641 3.523575 2.196755 1.106341 2.144660 14 H 2.212989 3.143090 3.734994 3.185183 2.253910 15 H 2.967964 2.175368 1.107590 2.169760 2.716098 16 C 3.678549 5.016188 5.273447 4.926200 3.517607 17 C 2.827941 4.042398 4.210771 3.615982 2.150761 18 C 3.048685 3.743538 3.359737 2.605146 1.345155 19 C 4.173643 4.676714 3.992402 3.392923 2.580660 20 C 4.559807 5.305867 4.912761 4.655012 3.695064 21 C 4.764605 5.865940 5.776457 5.383907 4.121737 22 H 3.605464 4.794272 4.952489 4.102565 2.681792 23 H 3.352505 4.730460 5.207532 5.182252 3.878831 24 H 4.419178 5.855267 6.221017 5.774504 4.317486 25 H 5.105869 5.594679 4.799673 3.929642 3.192225 26 H 4.316224 4.452930 3.493625 3.091898 2.767101 27 H 5.612669 6.245054 5.702068 5.442966 4.629439 28 H 4.131069 4.811210 4.560665 4.659238 3.813045 29 H 5.491089 6.569462 6.358893 5.717666 4.452566 30 H 5.455618 6.603193 6.615740 6.376042 5.133835 6 7 8 9 10 6 C 0.000000 7 H 4.052123 0.000000 8 H 2.986489 2.428910 0.000000 9 H 3.516175 2.536140 1.770302 0.000000 10 H 2.154128 3.972318 3.069475 2.400311 0.000000 11 H 2.184117 4.333116 2.417222 2.543903 1.770570 12 H 3.006350 2.482771 2.860960 3.942786 4.250180 13 H 3.571544 2.582149 3.936915 4.328898 4.359028 14 H 1.090892 4.587333 3.156078 4.109187 3.045374 15 H 3.488632 1.772386 3.071961 2.425628 2.910014 16 C 3.050507 6.377554 5.755378 5.539573 3.202945 17 C 1.722744 5.286844 4.636512 4.805704 2.791393 18 C 2.110251 4.387838 4.452386 4.531688 2.981876 19 C 3.525592 4.924565 5.529302 5.277748 3.810243 20 C 4.180700 5.897309 6.273424 5.689411 3.863845 21 C 4.172627 6.842788 6.731542 6.326069 4.130763 22 H 2.236587 5.972175 5.204097 5.659239 3.774465 23 H 3.202895 6.297058 5.524344 5.059839 2.663216 24 H 3.667185 7.320664 6.483101 6.411937 4.064658 25 H 4.229946 5.654239 6.357082 6.277584 4.844801 26 H 3.934913 4.285535 5.340534 4.956545 3.959852 27 H 5.253300 6.606321 7.236721 6.568505 4.882919 28 H 4.139018 5.527334 5.854288 5.003878 3.258621 29 H 4.635784 7.402899 7.360734 7.146950 5.005899 30 H 5.052585 7.677451 7.509332 6.930183 4.685336 11 12 13 14 15 11 H 0.000000 12 H 4.278874 0.000000 13 H 5.051408 1.772773 0.000000 14 H 2.430475 3.159545 4.142757 0.000000 15 H 3.963431 3.091636 2.449319 4.367617 0.000000 16 C 4.142363 5.631689 5.381329 3.712502 5.070143 17 C 3.441323 4.186989 4.172898 2.361955 4.267835 18 C 3.994226 3.404910 2.878964 2.967554 3.274532 19 C 5.175210 4.348235 3.222455 4.435572 3.527217 20 C 5.426012 5.651165 4.625525 5.148987 4.269081 21 C 5.418555 6.237111 5.541428 4.961103 5.330541 22 H 4.065591 4.451664 4.627511 2.391979 5.154310 23 H 3.678734 5.926187 5.739903 3.931700 4.943223 24 H 4.686875 6.359855 6.262584 4.068692 6.110129 25 H 6.086655 4.753409 3.557495 4.991299 4.421125 26 H 5.392920 4.133148 2.709187 4.890429 2.861276 27 H 6.497963 6.461850 5.227884 6.215803 4.949050 28 H 4.960077 5.702792 4.753918 5.185225 3.804636 29 H 6.159580 6.488405 5.764836 5.291957 5.988169 30 H 6.003221 7.258234 6.546749 5.836888 6.084048 16 17 18 19 20 16 C 0.000000 17 C 1.548333 0.000000 18 C 2.540219 1.505601 0.000000 19 C 3.038752 2.676589 1.472215 0.000000 20 C 2.557897 3.022078 2.479778 1.539414 0.000000 21 C 1.558437 2.613338 2.842330 2.520967 1.532645 22 H 2.152528 1.106834 2.198899 3.347357 3.816286 23 H 1.103531 2.187748 3.105034 3.589275 2.896917 24 H 1.106341 2.177495 3.411622 3.971114 3.489159 25 H 3.608106 3.235793 2.131156 1.109088 2.185388 26 H 3.970684 3.507601 2.120557 1.110654 2.180136 27 H 3.521788 4.074532 3.425372 2.176312 1.104882 28 H 2.788574 3.295944 2.839883 2.180628 1.106994 29 H 2.198462 2.964067 3.137420 2.757875 2.171303 30 H 2.185451 3.544065 3.894071 3.483587 2.175197 21 22 23 24 25 21 C 0.000000 22 H 3.164699 0.000000 23 H 2.180361 2.978622 0.000000 24 H 2.168840 2.268251 1.768537 0.000000 25 H 2.887827 3.594373 4.363951 4.348550 0.000000 26 H 3.477773 4.253037 4.329938 4.974858 1.772865 27 H 2.184878 4.775809 3.859426 4.332021 2.447034 28 H 2.172592 4.275298 2.692787 3.815182 3.089071 29 H 1.105791 3.163406 3.086285 2.441956 2.684614 30 H 1.105660 4.087032 2.434020 2.528850 3.850830 26 27 28 29 30 26 H 0.000000 27 H 2.564906 0.000000 28 H 2.445671 1.770383 0.000000 29 H 3.808324 2.533468 3.087652 0.000000 30 H 4.326093 2.491957 2.527403 1.768247 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7169914 0.6901748 0.6034700 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 417.9812208024 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_bis_cyclohexane\bis_cyclohexene_IRC_attempt1.chk" B after Tr= 0.000078 -0.000239 0.000090 Rot= 1.000000 0.000014 0.000020 -0.000011 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.379115543818E-01 A.U. after 12 cycles NFock= 11 Conv=0.90D-08 -V/T= 1.0009 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.28D-03 Max=7.19D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.94D-04 Max=1.28D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.69D-04 Max=3.27D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.64D-05 Max=6.52D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=8.28D-06 Max=1.39D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.47D-06 Max=1.72D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=2.50D-07 Max=2.20D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 40 RMS=3.44D-08 Max=2.41D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=5.00D-09 Max=4.66D-08 NDo= 93 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 -0.007074008 -0.000172708 -0.000154580 2 6 -0.003034805 -0.002943166 0.005130420 3 6 0.001024762 -0.001426572 -0.001534787 4 6 0.002485240 -0.001724524 -0.001660379 5 6 -0.001159389 0.003541656 -0.001729740 6 6 -0.024577860 -0.000976973 -0.006330068 7 1 0.000148964 -0.000271363 -0.000268501 8 1 -0.000583172 -0.000296038 0.000905222 9 1 0.000175817 -0.000650697 0.000557009 10 1 0.000169339 -0.000389974 -0.000793926 11 1 -0.000312082 -0.000022351 0.000688327 12 1 0.000166627 -0.000448148 -0.000193143 13 1 0.000501580 -0.000082885 0.000026107 14 1 -0.002138529 -0.000457104 -0.000601416 15 1 0.000126875 -0.000151218 -0.000180252 16 6 0.015300330 -0.003201877 -0.003686976 17 6 0.010891010 0.001218425 -0.002572584 18 6 -0.000654498 0.009935974 0.002463239 19 6 -0.004630246 0.006527704 0.003913063 20 6 0.000704478 -0.001091726 0.002179957 21 6 0.009564660 -0.006460281 0.002829132 22 1 -0.000268714 0.000944197 0.000004447 23 1 0.001335922 0.000103042 -0.000450766 24 1 0.001637646 -0.000632279 -0.000432438 25 1 -0.000772519 0.000324331 0.000220019 26 1 -0.000648540 0.000837854 0.000416449 27 1 -0.000417092 -0.000553084 0.000067972 28 1 0.000339979 0.000168942 0.000261478 29 1 0.001009787 -0.000910397 0.000470593 30 1 0.000688439 -0.000738760 0.000456120 ------------------------------------------------------------------- Cartesian Forces: Max 0.024577860 RMS 0.004098907 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 = 0.000000733 at pt 29 Maximum DWI gradient std dev = 0.001340510 at pt 36 Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17511 NET REACTION COORDINATE UP TO THIS POINT = 3.85378 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.470025 -1.419348 -0.694452 2 6 0 2.713582 -0.526215 -0.965788 3 6 0 2.556788 0.968338 -0.621015 4 6 0 1.988292 1.193601 0.796720 5 6 0 0.810630 0.319117 0.872232 6 6 0 0.797692 -1.185834 0.668860 7 1 0 3.532606 1.476434 -0.719018 8 1 0 3.577564 -0.933332 -0.408007 9 1 0 2.970154 -0.613104 -2.039713 10 1 0 0.718462 -1.222470 -1.484914 11 1 0 1.763902 -2.478024 -0.802002 12 1 0 2.736437 0.940051 1.571524 13 1 0 1.724652 2.256995 0.951226 14 1 0 1.193923 -1.824331 1.461064 15 1 0 1.879059 1.444886 -1.356037 16 6 0 -2.136266 -1.350534 -0.052697 17 6 0 -0.888385 -0.988601 0.786561 18 6 0 -0.509224 0.466206 0.660068 19 6 0 -1.321896 1.574304 0.133215 20 6 0 -2.347757 1.057381 -0.891718 21 6 0 -3.096946 -0.154775 -0.327202 22 1 0 -1.099773 -1.298765 1.829361 23 1 0 -1.830859 -1.790650 -1.017410 24 1 0 -2.713436 -2.132149 0.476677 25 1 0 -1.839599 2.104873 0.958078 26 1 0 -0.660022 2.326006 -0.346838 27 1 0 -3.051997 1.867076 -1.154580 28 1 0 -1.833339 0.775065 -1.830373 29 1 0 -3.621168 0.131591 0.603413 30 1 0 -3.881605 -0.478139 -1.035872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554910 0.000000 3 C 2.624403 1.541798 0.000000 4 C 3.052818 2.567147 1.543990 0.000000 5 C 2.431371 2.777432 2.387539 1.468779 0.000000 6 C 1.537915 2.603422 3.065722 2.663754 1.518685 7 H 3.555334 2.177682 1.104530 2.182283 3.358662 8 H 2.181739 1.106042 2.168802 2.915647 3.295992 9 H 2.170286 1.107562 2.164378 3.503368 3.743260 10 H 1.108349 2.175952 2.987542 3.557489 2.818000 11 H 1.103958 2.176758 3.541021 4.010871 3.396437 12 H 3.507879 2.930599 2.200069 1.106494 2.140864 13 H 4.035913 3.521247 2.196595 1.106429 2.144073 14 H 2.210541 3.143895 3.740515 3.190656 2.255661 15 H 2.967969 2.175767 1.107552 2.170125 2.715525 16 C 3.663594 5.003425 5.265445 4.919971 3.511043 17 C 2.817985 4.032207 4.204771 3.610731 2.145721 18 C 3.050814 3.743632 3.360615 2.604873 1.344865 19 C 4.176339 4.680284 3.997530 3.397428 2.582500 20 C 4.555059 5.303811 4.912817 4.655180 3.692148 21 C 4.753024 5.857302 5.771691 5.379680 4.114895 22 H 3.603892 4.790758 4.951216 4.100534 2.680164 23 H 3.337365 4.717351 5.198133 5.175204 3.872896 24 H 4.402383 5.840570 6.212344 5.767954 4.310941 25 H 5.109266 5.599584 4.807647 3.938173 3.196875 26 H 4.322686 4.460882 3.502328 3.098973 2.770659 27 H 5.609009 6.245429 5.705339 5.446619 4.628610 28 H 4.125286 4.807840 4.557754 4.656357 3.808220 29 H 5.478149 6.559280 6.353464 5.712379 4.443902 30 H 5.444482 6.595734 6.611906 6.372503 5.127723 6 7 8 9 10 6 C 0.000000 7 H 4.061235 0.000000 8 H 2.991838 2.430169 0.000000 9 H 3.519087 2.535105 1.770298 0.000000 10 H 2.155542 3.973675 3.068843 2.397758 0.000000 11 H 2.183289 4.332775 2.414679 2.542616 1.770799 12 H 3.015447 2.483581 2.852298 3.938013 4.253297 13 H 3.576599 2.582186 3.931791 4.328332 4.365075 14 H 1.091909 4.595350 3.157381 4.108223 3.044189 15 H 3.491454 1.772289 3.072393 2.427596 2.911766 16 C 3.025868 6.369603 5.740049 5.528794 3.196423 17 C 1.701649 5.280940 4.623283 4.797618 2.792177 18 C 2.106500 4.388487 4.449868 4.534291 2.993290 19 C 3.521069 4.929712 5.530449 5.284700 3.821432 20 C 4.166685 5.897804 6.269477 5.691097 3.866691 21 C 4.150111 6.838517 6.720250 6.320795 4.127663 22 H 2.227081 5.971172 5.197773 5.657222 3.781034 23 H 3.180973 6.287259 5.509756 5.047914 2.653380 24 H 3.641493 7.311949 6.465023 6.398665 4.056265 25 H 4.227020 5.662877 6.359444 6.285529 4.856243 26 H 3.935681 4.293998 5.346416 4.968135 3.973301 27 H 5.240734 6.610546 7.235381 6.572751 4.885773 28 H 4.124756 5.524527 5.849754 5.004436 3.259015 29 H 4.611530 7.398237 7.347025 7.140463 5.002697 30 H 5.030185 7.674065 7.499375 6.926219 4.681483 11 12 13 14 15 11 H 0.000000 12 H 4.273487 0.000000 13 H 5.049332 1.772800 0.000000 14 H 2.423563 3.167548 4.147147 0.000000 15 H 3.963513 3.092018 2.450883 4.369582 0.000000 16 C 4.128438 5.623887 5.378552 3.688647 5.063191 17 C 3.431696 4.180335 4.170009 2.342947 4.262785 18 C 3.996653 3.404349 2.877829 2.964602 3.275116 19 C 5.178623 4.352134 3.227485 4.432070 3.532808 20 C 5.423364 5.650695 4.628178 5.136472 4.269862 21 C 5.408397 6.231545 5.540651 4.939318 5.327104 22 H 4.063909 4.449189 4.625141 2.381786 5.152458 23 H 3.666223 5.917728 5.735906 3.910662 4.934253 24 H 4.669177 6.351238 6.259905 4.041191 6.102871 25 H 6.089831 4.761642 3.567503 4.989378 4.429349 26 H 5.400119 4.139676 2.715953 4.891923 2.870851 27 H 6.495928 6.465059 5.234772 6.204507 4.953195 28 H 4.957850 5.699384 4.753179 5.172497 3.802046 29 H 6.146890 6.481511 5.763342 5.267475 5.984704 30 H 5.993829 7.253155 6.546727 5.814456 6.081593 16 17 18 19 20 16 C 0.000000 17 C 1.546790 0.000000 18 C 2.540836 1.508718 0.000000 19 C 3.041782 2.680163 1.471696 0.000000 20 C 2.558660 3.021992 2.477444 1.539509 0.000000 21 C 1.558235 2.610264 2.838419 2.520417 1.532738 22 H 2.149218 1.108295 2.197981 3.343766 3.809614 23 H 1.103471 2.187659 3.107097 3.592477 2.897285 24 H 1.106473 2.175901 3.412277 3.973933 3.489890 25 H 3.612411 3.240958 2.131651 1.109017 2.185682 26 H 3.972752 3.510465 2.120248 1.110668 2.180539 27 H 3.522176 4.074818 3.423606 2.176553 1.104833 28 H 2.787484 3.294208 2.837423 2.180834 1.106978 29 H 2.198206 2.959135 3.130395 2.754843 2.171194 30 H 2.184929 3.541356 3.891138 3.483015 2.175154 21 22 23 24 25 21 C 0.000000 22 H 3.154073 0.000000 23 H 2.180699 2.980024 0.000000 24 H 2.168711 2.264551 1.768576 0.000000 25 H 2.887710 3.590435 4.367805 4.352894 0.000000 26 H 3.477536 4.250669 4.332133 4.976930 1.772881 27 H 2.185053 4.768399 3.858620 4.332369 2.447403 28 H 2.172746 4.269958 2.691432 3.814307 3.089318 29 H 1.105830 3.147427 3.086630 2.442244 2.682091 30 H 1.105653 4.076957 2.434868 2.527483 3.849360 26 27 28 29 30 26 H 0.000000 27 H 2.566049 0.000000 28 H 2.446011 1.770398 0.000000 29 H 3.806155 2.535035 3.087670 0.000000 30 H 4.326268 2.490456 2.529257 1.768291 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7165345 0.6920645 0.6044780 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 418.1480613311 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_bis_cyclohexane\bis_cyclohexene_IRC_attempt1.chk" B after Tr= 0.000099 -0.000271 0.000093 Rot= 1.000000 0.000009 0.000021 -0.000013 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.358966353348E-01 A.U. after 12 cycles NFock= 11 Conv=0.71D-08 -V/T= 1.0008 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.26D-03 Max=7.22D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.92D-04 Max=1.29D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.66D-04 Max=3.21D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.52D-05 Max=6.29D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=7.97D-06 Max=1.34D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.42D-06 Max=1.62D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=2.39D-07 Max=2.05D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 37 RMS=3.38D-08 Max=2.61D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.91D-09 Max=4.84D-08 NDo= 93 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 -0.007069072 -0.000317450 -0.000447026 2 6 -0.003140263 -0.003139374 0.004949170 3 6 0.000898616 -0.001630498 -0.001447709 4 6 0.002384500 -0.001729374 -0.001475007 5 6 -0.001162296 0.003268755 -0.001697132 6 6 -0.020513997 -0.000418894 -0.005781143 7 1 0.000142611 -0.000298414 -0.000259309 8 1 -0.000614255 -0.000317444 0.000916925 9 1 0.000193414 -0.000660350 0.000554680 10 1 0.000087962 -0.000345561 -0.000714164 11 1 -0.000378496 -0.000043171 0.000590104 12 1 0.000159377 -0.000454201 -0.000182292 13 1 0.000499691 -0.000086409 0.000039413 14 1 -0.001773848 -0.000361621 -0.000556406 15 1 0.000118296 -0.000161504 -0.000168942 16 6 0.014425833 -0.003183936 -0.003981083 17 6 0.008355170 0.002138342 -0.002237419 18 6 -0.000724286 0.009388024 0.002335850 19 6 -0.004597784 0.006441851 0.003904857 20 6 0.000654584 -0.001098404 0.002210248 21 6 0.009222115 -0.006432842 0.002580323 22 1 -0.000224681 0.000841448 -0.000016308 23 1 0.001354542 0.000140474 -0.000466915 24 1 0.001558960 -0.000679488 -0.000537173 25 1 -0.000763317 0.000297147 0.000232464 26 1 -0.000654260 0.000836404 0.000425862 27 1 -0.000420643 -0.000557068 0.000076051 28 1 0.000335491 0.000177446 0.000263239 29 1 0.000994273 -0.000909315 0.000457173 30 1 0.000651763 -0.000704573 0.000431667 ------------------------------------------------------------------- Cartesian Forces: Max 0.020513997 RMS 0.003689010 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 = 0.000000608 at pt 33 Maximum DWI gradient std dev = 0.001431847 at pt 36 Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17508 NET REACTION COORDINATE UP TO THIS POINT = 4.02887 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.464828 -1.419632 -0.694896 2 6 0 2.711234 -0.528614 -0.962210 3 6 0 2.557405 0.967049 -0.622054 4 6 0 1.990019 1.192327 0.795691 5 6 0 0.809774 0.321451 0.870984 6 6 0 0.783930 -1.185930 0.664820 7 1 0 3.533838 1.473685 -0.721263 8 1 0 3.572067 -0.936239 -0.399879 9 1 0 2.971966 -0.618955 -2.034893 10 1 0 0.718804 -1.225252 -1.490900 11 1 0 1.760289 -2.478545 -0.797316 12 1 0 2.737806 0.936027 1.569975 13 1 0 1.729051 2.256241 0.951620 14 1 0 1.179786 -1.827064 1.456384 15 1 0 1.880060 1.443411 -1.357478 16 6 0 -2.125936 -1.352885 -0.055768 17 6 0 -0.883029 -0.986708 0.785056 18 6 0 -0.509786 0.472945 0.661748 19 6 0 -1.325283 1.579025 0.136109 20 6 0 -2.347291 1.056566 -0.890068 21 6 0 -3.090275 -0.159517 -0.325398 22 1 0 -1.101684 -1.291734 1.829265 23 1 0 -1.818843 -1.789227 -1.021636 24 1 0 -2.700100 -2.138381 0.471455 25 1 0 -1.846290 2.107369 0.960208 26 1 0 -0.665796 2.333371 -0.343042 27 1 0 -3.055737 1.862200 -1.153882 28 1 0 -1.830394 0.776659 -1.828060 29 1 0 -3.612523 0.123598 0.607390 30 1 0 -3.876062 -0.484173 -1.032206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555281 0.000000 3 C 2.625886 1.541550 0.000000 4 C 3.052869 2.563592 1.543593 0.000000 5 C 2.431552 2.774664 2.387504 1.468698 0.000000 6 C 1.538527 2.606490 3.071901 2.669810 1.521633 7 H 3.557075 2.178057 1.104511 2.182588 3.359080 8 H 2.182008 1.106077 2.168272 2.909134 3.290461 9 H 2.169825 1.107606 2.164112 3.501024 3.742132 10 H 1.108133 2.175913 2.990239 3.562187 2.824724 11 H 1.104121 2.175711 3.540936 4.008210 3.395096 12 H 3.507028 2.925378 2.199659 1.106523 2.140934 13 H 4.036443 3.518927 2.196506 1.106495 2.143592 14 H 2.207998 3.143390 3.744971 3.195265 2.257369 15 H 2.967903 2.176228 1.107504 2.170546 2.714839 16 C 3.647812 4.989918 5.257039 4.913673 3.504379 17 C 2.808935 4.022626 4.199252 3.605928 2.141085 18 C 3.053102 3.743706 3.361540 2.604704 1.344608 19 C 4.179382 4.684220 4.003073 3.402324 2.584570 20 C 4.549935 5.301574 4.912829 4.655371 3.689006 21 C 4.740610 5.848015 5.766580 5.375287 4.107681 22 H 3.602045 4.786755 4.949747 4.098470 2.678495 23 H 3.320520 4.702582 5.187318 5.167182 3.866083 24 H 4.384473 5.824885 6.203291 5.761594 4.304604 25 H 5.112984 5.604920 4.816266 3.947358 3.201897 26 H 4.329942 4.469750 3.511939 3.106775 2.774706 27 H 5.605051 6.245854 5.708897 5.450617 4.627761 28 H 4.119010 4.804147 4.554501 4.653215 3.802965 29 H 5.464157 6.548201 6.347516 5.706674 4.434563 30 H 5.432676 6.587818 6.607856 6.368891 5.121350 6 7 8 9 10 6 C 0.000000 7 H 4.069001 0.000000 8 H 2.994935 2.431560 0.000000 9 H 3.520995 2.533864 1.770328 0.000000 10 H 2.157062 3.975050 3.068381 2.395884 0.000000 11 H 2.182194 4.332596 2.412302 2.541227 1.771014 12 H 3.023183 2.484455 2.842833 3.932922 4.256343 13 H 3.581068 2.582284 3.926218 4.327915 4.371190 14 H 1.092853 4.602027 3.156309 4.106148 3.043216 15 H 3.493511 1.772194 3.072884 2.429918 2.913430 16 C 3.002406 6.361245 5.723569 5.517626 3.188800 17 C 1.683122 5.275533 4.610260 4.790442 2.793341 18 C 2.103705 4.389203 4.446839 4.537258 3.004530 19 C 3.517569 4.935306 5.531534 5.292514 3.832679 20 C 4.153433 5.898319 6.265010 5.693196 3.868932 21 C 4.128380 6.833955 6.707879 6.315395 4.123503 22 H 2.218708 5.969991 5.190318 5.654994 3.787096 23 H 3.159514 6.275987 5.493275 5.034687 2.641577 24 H 3.617046 7.302848 6.445498 6.384572 4.046425 25 H 4.225059 5.672273 6.361759 6.294367 4.867649 26 H 3.937381 4.303376 5.352856 4.981154 3.987292 27 H 5.228940 6.615180 7.233779 6.577652 4.888057 28 H 4.111070 5.521398 5.844682 5.005315 3.258794 29 H 4.587697 7.393142 7.331861 7.133620 4.998262 30 H 5.008780 7.670496 7.488579 6.922357 4.676793 11 12 13 14 15 11 H 0.000000 12 H 4.268361 0.000000 13 H 5.047569 1.772827 0.000000 14 H 2.416728 3.174114 4.150886 0.000000 15 H 3.963567 3.092435 2.452638 4.370836 0.000000 16 C 4.113362 5.615884 5.376017 3.665958 5.055861 17 C 3.422953 4.174141 4.167424 2.326388 4.258003 18 C 3.999175 3.403848 2.876902 2.962455 3.275736 19 C 5.182269 4.356388 3.233054 4.429440 3.538844 20 C 5.420131 5.650183 4.631156 5.124591 4.270670 21 C 5.397089 6.225688 5.540087 4.918219 5.323420 22 H 4.061814 4.446553 4.622926 2.372914 5.150450 23 H 3.651802 5.908173 5.731239 3.890217 4.923882 24 H 4.649791 6.342678 6.257847 4.015036 6.095252 25 H 6.093185 4.770514 3.578450 4.988295 4.438265 26 H 5.408030 4.146893 2.723489 4.894213 2.881405 27 H 6.493328 6.468566 5.242386 6.193852 4.957714 28 H 4.954976 5.695656 4.752414 5.160245 3.799141 29 H 6.132818 6.474048 5.761864 5.243291 5.980893 30 H 5.983405 7.247867 6.546963 5.792929 6.079006 16 17 18 19 20 16 C 0.000000 17 C 1.544633 0.000000 18 C 2.541737 1.511655 0.000000 19 C 3.045318 2.683227 1.471307 0.000000 20 C 2.559396 3.020774 2.474908 1.539645 0.000000 21 C 1.557812 2.605627 2.834323 2.520063 1.532884 22 H 2.146202 1.109604 2.197163 3.340363 3.802738 23 H 1.103449 2.187218 3.108831 3.595705 2.897431 24 H 1.106631 2.174039 3.413606 3.977649 3.490832 25 H 3.617149 3.245283 2.132290 1.108933 2.186026 26 H 3.975301 3.513221 2.120171 1.110651 2.181031 27 H 3.522379 4.073870 3.421755 2.176864 1.104780 28 H 2.786274 3.291708 2.834676 2.181030 1.106959 29 H 2.197663 2.952030 3.122815 2.751698 2.171088 30 H 2.184269 3.537404 3.888106 3.482560 2.175137 21 22 23 24 25 21 C 0.000000 22 H 3.143085 0.000000 23 H 2.181110 2.981518 0.000000 24 H 2.168667 2.261724 1.768571 0.000000 25 H 2.887741 3.586585 4.371717 4.358241 0.000000 26 H 3.477484 4.248564 4.334261 4.979796 1.772879 27 H 2.185158 4.760755 3.857501 4.332764 2.447906 28 H 2.172951 4.264421 2.689651 3.813347 3.089576 29 H 1.105889 3.130568 3.087056 2.442855 2.679441 30 H 1.105640 4.066613 2.436273 2.525923 3.847827 26 27 28 29 30 26 H 0.000000 27 H 2.567349 0.000000 28 H 2.446410 1.770418 0.000000 29 H 3.803895 2.536696 3.087700 0.000000 30 H 4.326582 2.488615 2.531370 1.768365 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7160882 0.6939849 0.6054983 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 418.3174838191 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_bis_cyclohexane\bis_cyclohexene_IRC_attempt1.chk" B after Tr= 0.000116 -0.000302 0.000096 Rot= 1.000000 0.000001 0.000022 -0.000015 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.340729209709E-01 A.U. after 12 cycles NFock= 11 Conv=0.58D-08 -V/T= 1.0008 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.25D-03 Max=7.24D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.91D-04 Max=1.30D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.64D-04 Max=3.15D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.43D-05 Max=6.10D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=7.70D-06 Max=1.29D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.37D-06 Max=1.54D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=2.31D-07 Max=1.98D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 36 RMS=3.33D-08 Max=2.31D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.80D-09 Max=4.76D-08 NDo= 93 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 -0.006938739 -0.000442101 -0.000745928 2 6 -0.003172338 -0.003323731 0.004687175 3 6 0.000769828 -0.001844328 -0.001356111 4 6 0.002270813 -0.001697293 -0.001302853 5 6 -0.001148474 0.003038917 -0.001666351 6 6 -0.016593004 0.000136700 -0.005126310 7 1 0.000135059 -0.000324098 -0.000248835 8 1 -0.000635879 -0.000335870 0.000916039 9 1 0.000213866 -0.000662885 0.000544936 10 1 0.000006253 -0.000286807 -0.000627525 11 1 -0.000442237 -0.000063218 0.000473737 12 1 0.000148830 -0.000455357 -0.000169888 13 1 0.000496724 -0.000086476 0.000048727 14 1 -0.001430590 -0.000264790 -0.000498599 15 1 0.000108687 -0.000173114 -0.000157157 16 6 0.013422326 -0.003150601 -0.004288965 17 6 0.006056187 0.002927443 -0.001802863 18 6 -0.000778230 0.008780758 0.002194306 19 6 -0.004534564 0.006275899 0.003894873 20 6 0.000595029 -0.001094627 0.002236802 21 6 0.008749208 -0.006337869 0.002281806 22 1 -0.000205952 0.000759167 -0.000023087 23 1 0.001361674 0.000184733 -0.000483671 24 1 0.001468345 -0.000721419 -0.000646092 25 1 -0.000748212 0.000264875 0.000245689 26 1 -0.000655532 0.000826363 0.000434648 27 1 -0.000417591 -0.000553883 0.000084716 28 1 0.000328144 0.000184632 0.000264455 29 1 0.000965067 -0.000900670 0.000436605 30 1 0.000605302 -0.000660350 0.000399720 ------------------------------------------------------------------- Cartesian Forces: Max 0.016593004 RMS 0.003305206 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 = 0.000000461 at pt 33 Maximum DWI gradient std dev = 0.001446223 at pt 36 Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17505 NET REACTION COORDINATE UP TO THIS POINT = 4.20392 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.459235 -1.420035 -0.695622 2 6 0 2.708646 -0.531408 -0.958500 3 6 0 2.557983 0.965447 -0.623128 4 6 0 1.991832 1.190962 0.794686 5 6 0 0.808848 0.323864 0.869631 6 6 0 0.771801 -1.185590 0.660926 7 1 0 3.535123 1.470410 -0.723638 8 1 0 3.565849 -0.939622 -0.390967 9 1 0 2.974175 -0.625411 -2.029711 10 1 0 0.718412 -1.227689 -1.496644 11 1 0 1.755690 -2.479298 -0.793322 12 1 0 2.739208 0.931596 1.568393 13 1 0 1.733877 2.255430 0.952122 14 1 0 1.167370 -1.829144 1.451830 15 1 0 1.881068 1.441660 -1.358956 16 6 0 -2.115374 -1.355443 -0.059411 17 6 0 -0.878850 -0.984043 0.783776 18 6 0 -0.510446 0.479876 0.663484 19 6 0 -1.328963 1.584071 0.139299 20 6 0 -2.346831 1.055673 -0.888225 21 6 0 -3.083342 -0.164650 -0.323667 22 1 0 -1.103701 -1.284679 1.829126 23 1 0 -1.805548 -1.787199 -1.026481 24 1 0 -2.686291 -2.145648 0.464642 25 1 0 -1.853512 2.109791 0.962698 26 1 0 -0.672163 2.341372 -0.338767 27 1 0 -3.059814 1.856891 -1.153027 28 1 0 -1.827224 0.778480 -1.825500 29 1 0 -3.603331 0.114888 0.611555 30 1 0 -3.870430 -0.490371 -1.028504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555567 0.000000 3 C 2.627362 1.541347 0.000000 4 C 3.053193 2.560087 1.543237 0.000000 5 C 2.431914 2.771784 2.387349 1.468648 0.000000 6 C 1.538750 2.608038 3.076719 2.674765 1.524264 7 H 3.558760 2.178417 1.104488 2.182922 3.359413 8 H 2.182071 1.106132 2.167713 2.902188 3.284290 9 H 2.169392 1.107626 2.163914 3.498776 3.741116 10 H 1.107905 2.176107 2.992809 3.566745 2.831035 11 H 1.104295 2.174783 3.541032 4.006038 3.394059 12 H 3.506317 2.920017 2.199261 1.106554 2.141003 13 H 4.037268 3.516691 2.196501 1.106534 2.143229 14 H 2.205472 3.141551 3.748199 3.198847 2.258968 15 H 2.967702 2.176752 1.107446 2.171013 2.713988 16 C 3.631359 4.975798 5.248293 4.907423 3.497751 17 C 2.800956 4.013793 4.194248 3.601608 2.136894 18 C 3.055565 3.743806 3.362500 2.604659 1.344385 19 C 4.182798 4.688572 4.009033 3.407601 2.586841 20 C 4.544487 5.299209 4.912802 4.655587 3.685636 21 C 4.727510 5.838206 5.761193 5.370827 4.100213 22 H 3.600183 4.782496 4.948186 4.096485 2.676916 23 H 3.301982 4.686105 5.174955 5.158119 3.858354 24 H 4.365560 5.808308 6.193914 5.755583 4.298662 25 H 5.117029 5.610723 4.825521 3.957163 3.207235 26 H 4.338016 4.479599 3.522481 3.115290 2.779202 27 H 5.600828 6.246355 5.712715 5.454922 4.626864 28 H 4.112287 4.800168 4.550901 4.649807 3.797273 29 H 5.449246 6.536347 6.341111 5.700642 4.424658 30 H 5.420370 6.579576 6.603653 6.365298 5.114835 6 7 8 9 10 6 C 0.000000 7 H 4.075206 0.000000 8 H 2.995611 2.433078 0.000000 9 H 3.521900 2.532382 1.770393 0.000000 10 H 2.158641 3.976323 3.068127 2.394863 0.000000 11 H 2.180953 4.332601 2.410221 2.539736 1.771195 12 H 3.029301 2.485399 2.832646 3.927574 4.259176 13 H 3.584829 2.582424 3.920251 4.327691 4.377185 14 H 1.093694 4.607166 3.152753 4.103005 3.042501 15 H 3.494687 1.772105 3.073434 2.432607 2.914817 16 C 2.980522 6.352540 5.706061 5.506227 3.179985 17 C 1.667442 5.270655 4.597537 4.784363 2.794804 18 C 2.101889 4.389977 4.443312 4.540654 3.015299 19 C 3.515156 4.941348 5.532576 5.301265 3.843703 20 C 4.141134 5.898854 6.260052 5.695800 3.870352 21 C 4.107781 6.829164 6.694539 6.310023 4.118162 22 H 2.211790 5.968736 5.181947 5.652816 3.792637 23 H 3.138790 6.263107 5.474867 5.020157 2.627637 24 H 3.594250 7.293414 6.424626 6.369756 4.035008 25 H 4.224082 5.682423 6.364024 6.304157 4.878722 26 H 3.940035 4.313695 5.359887 4.995686 4.001572 27 H 5.218083 6.620192 7.231918 6.583269 4.889550 28 H 4.098147 5.517937 5.839092 5.006600 3.257779 29 H 4.564587 7.387673 7.315339 7.126564 4.992442 30 H 4.988768 7.666800 7.477066 6.918762 4.671216 11 12 13 14 15 11 H 0.000000 12 H 4.263707 0.000000 13 H 5.046255 1.772854 0.000000 14 H 2.410296 3.178986 4.153840 0.000000 15 H 3.963530 3.092885 2.454582 4.371275 0.000000 16 C 4.097172 5.607785 5.373857 3.644812 5.048184 17 C 3.415235 4.168410 4.165197 2.312468 4.253527 18 C 4.001795 3.403404 2.876263 2.961103 3.276375 19 C 5.186119 4.360968 3.239197 4.427692 3.545328 20 C 5.416244 5.649615 4.634488 5.113476 4.271499 21 C 5.384645 6.219624 5.539858 4.898110 5.319532 22 H 4.059614 4.443850 4.620969 2.365704 5.148363 23 H 3.635352 5.897459 5.725840 3.870662 4.911946 24 H 4.628714 6.334330 6.256597 3.990666 6.087287 25 H 6.096694 4.779967 3.590360 4.988004 4.447872 26 H 5.416636 4.154778 2.731815 4.897277 2.892967 27 H 6.490070 6.472322 5.250711 6.183949 4.962574 28 H 4.951341 5.691594 4.751632 5.148610 3.795906 29 H 6.117400 6.466092 5.760530 5.219666 5.976778 30 H 5.971965 7.242456 6.547561 5.772677 6.076321 16 17 18 19 20 16 C 0.000000 17 C 1.542042 0.000000 18 C 2.542984 1.514348 0.000000 19 C 3.049372 2.685733 1.471050 0.000000 20 C 2.560075 3.018443 2.472176 1.539826 0.000000 21 C 1.557170 2.599542 2.830137 2.519962 1.533089 22 H 2.143610 1.110719 2.196435 3.337062 3.795605 23 H 1.103463 2.186518 3.110129 3.598838 2.897244 24 H 1.106798 2.172099 3.415731 3.982335 3.491982 25 H 3.622309 3.248659 2.133068 1.108836 2.186423 26 H 3.978358 3.515851 2.120337 1.110603 2.181614 27 H 3.522365 4.071697 3.419819 2.177242 1.104725 28 H 2.784911 3.288498 2.831627 2.181209 1.106938 29 H 2.196835 2.942806 3.114780 2.748504 2.170993 30 H 2.183509 3.532368 3.885061 3.482259 2.175151 21 22 23 24 25 21 C 0.000000 22 H 3.131767 0.000000 23 H 2.181598 2.983221 0.000000 24 H 2.168740 2.260017 1.768513 0.000000 25 H 2.887957 3.582644 4.375575 4.364670 0.000000 26 H 3.477665 4.246673 4.336198 4.983525 1.772858 27 H 2.185182 4.752797 3.855981 4.333208 2.448554 28 H 2.173207 4.258686 2.687306 3.812253 3.089842 29 H 1.105970 3.112783 3.087575 2.443884 2.676716 30 H 1.105620 4.056078 2.438340 2.524205 3.846256 26 27 28 29 30 26 H 0.000000 27 H 2.568777 0.000000 28 H 2.446869 1.770443 0.000000 29 H 3.801590 2.538451 3.087742 0.000000 30 H 4.327056 2.486412 2.533748 1.768466 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7156411 0.6959081 0.6065172 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 418.4863286410 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_bis_cyclohexane\bis_cyclohexene_IRC_attempt1.chk" B after Tr= 0.000128 -0.000329 0.000095 Rot= 1.000000 -0.000008 0.000024 -0.000017 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.324225037149E-01 A.U. after 12 cycles NFock= 11 Conv=0.47D-08 -V/T= 1.0007 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.23D-03 Max=7.27D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.89D-04 Max=1.30D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.62D-04 Max=3.11D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.35D-05 Max=5.94D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=7.49D-06 Max=1.25D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.34D-06 Max=1.48D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=2.25D-07 Max=1.92D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 33 RMS=3.28D-08 Max=2.32D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.67D-09 Max=4.55D-08 NDo= 93 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 -0.006706558 -0.000531542 -0.001018638 2 6 -0.003125240 -0.003489921 0.004357177 3 6 0.000647416 -0.002061403 -0.001265875 4 6 0.002152186 -0.001627251 -0.001151790 5 6 -0.001116826 0.002867185 -0.001633282 6 6 -0.013051907 0.000666575 -0.004393366 7 1 0.000126575 -0.000346894 -0.000237752 8 1 -0.000645932 -0.000350855 0.000900817 9 1 0.000234585 -0.000658793 0.000527939 10 1 -0.000071069 -0.000215197 -0.000538357 11 1 -0.000501789 -0.000080840 0.000348647 12 1 0.000135964 -0.000450339 -0.000156507 13 1 0.000492659 -0.000082816 0.000052649 14 1 -0.001120192 -0.000168371 -0.000431400 15 1 0.000098428 -0.000186226 -0.000145613 16 6 0.012356170 -0.003085861 -0.004584409 17 6 0.004147669 0.003527895 -0.001314592 18 6 -0.000815182 0.008137634 0.002043150 19 6 -0.004446387 0.006025030 0.003881842 20 6 0.000522818 -0.001077403 0.002257340 21 6 0.008158964 -0.006174502 0.001943264 22 1 -0.000205045 0.000692873 -0.000020760 23 1 0.001356546 0.000234995 -0.000498972 24 1 0.001373051 -0.000753140 -0.000751238 25 1 -0.000727510 0.000227838 0.000259435 26 1 -0.000652313 0.000807103 0.000442458 27 1 -0.000407687 -0.000542504 0.000093506 28 1 0.000317613 0.000190177 0.000264952 29 1 0.000921420 -0.000884658 0.000408629 30 1 0.000551574 -0.000608788 0.000360747 ------------------------------------------------------------------- Cartesian Forces: Max 0.013051907 RMS 0.002966636 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 = 0.000000314 at pt 33 Maximum DWI gradient std dev = 0.001367328 at pt 47 Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17504 NET REACTION COORDINATE UP TO THIS POINT = 4.37896 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.453327 -1.420537 -0.696641 2 6 0 2.705876 -0.534619 -0.954741 3 6 0 2.558515 0.963493 -0.624230 4 6 0 1.993719 1.189541 0.793705 5 6 0 0.807865 0.326391 0.868177 6 6 0 0.761423 -1.184762 0.657321 7 1 0 3.536445 1.466589 -0.726132 8 1 0 3.558989 -0.943491 -0.381401 9 1 0 2.976816 -0.632436 -2.024249 10 1 0 0.717208 -1.229550 -1.501996 11 1 0 1.750021 -2.480281 -0.790263 12 1 0 2.740607 0.926816 1.566800 13 1 0 1.739133 2.254602 0.952682 14 1 0 1.156837 -1.830421 1.447578 15 1 0 1.882066 1.439587 -1.360463 16 6 0 -2.104720 -1.358172 -0.063663 17 6 0 -0.875774 -0.980672 0.782812 18 6 0 -0.511196 0.486911 0.665256 19 6 0 -1.332922 1.589355 0.142792 20 6 0 -2.346396 1.054713 -0.886184 21 6 0 -3.076293 -0.170118 -0.322082 22 1 0 -1.105961 -1.277570 1.829017 23 1 0 -1.791045 -1.784419 -1.031980 24 1 0 -2.672141 -2.153927 0.456099 25 1 0 -1.861208 2.112038 0.965589 26 1 0 -0.679101 2.349919 -0.333995 27 1 0 -3.064165 1.851232 -1.151997 28 1 0 -1.823865 0.780531 -1.822691 29 1 0 -3.593774 0.105522 0.615803 30 1 0 -3.864836 -0.496612 -1.024887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555746 0.000000 3 C 2.628742 1.541199 0.000000 4 C 3.053795 2.556748 1.542930 0.000000 5 C 2.432496 2.768901 2.387039 1.468613 0.000000 6 C 1.538679 2.608128 3.080084 2.678520 1.526500 7 H 3.560301 2.178747 1.104461 2.183269 3.359616 8 H 2.181918 1.106208 2.167141 2.894956 3.277611 9 H 2.169025 1.107621 2.163798 3.496705 3.740298 10 H 1.107675 2.176515 2.995050 3.570956 2.836705 11 H 1.104468 2.174009 3.541301 4.004490 3.393448 12 H 3.505756 2.914647 2.198889 1.106590 2.141045 13 H 4.038391 3.514628 2.196588 1.106546 2.142989 14 H 2.203086 3.138433 3.750073 3.201265 2.260382 15 H 2.967286 2.177329 1.107379 2.171504 2.712923 16 C 3.614449 4.961259 5.239287 4.901339 3.491308 17 C 2.794095 4.005779 4.189736 3.597768 2.133153 18 C 3.058180 3.743990 3.363485 2.604762 1.344197 19 C 4.186559 4.693371 4.015384 3.413221 2.589253 20 C 4.538798 5.296804 4.912749 4.655836 3.682065 21 C 4.713947 5.828087 5.755644 5.366440 4.092667 22 H 3.598519 4.778220 4.946632 4.094695 2.675563 23 H 3.281891 4.668005 5.161004 5.148010 3.849734 24 H 4.345820 5.791001 6.184269 5.750044 4.293277 25 H 5.121351 5.617002 4.835352 3.967493 3.212782 26 H 4.346849 4.490429 3.533917 3.124444 2.784052 27 H 5.596387 6.246965 5.716743 5.459467 4.625890 28 H 4.105201 4.795989 4.546982 4.646156 3.791176 29 H 5.433653 6.523954 6.334387 5.694456 4.414397 30 H 5.407794 6.571197 6.599385 6.361844 5.108342 6 7 8 9 10 6 C 0.000000 7 H 4.079749 0.000000 8 H 2.993917 2.434714 0.000000 9 H 3.521911 2.530652 1.770489 0.000000 10 H 2.160234 3.977339 3.068107 2.394811 0.000000 11 H 2.179724 4.332806 2.408581 2.538165 1.771325 12 H 3.033659 2.486413 2.821930 3.922078 4.261639 13 H 3.587811 2.582578 3.914007 4.327698 4.382818 14 H 1.094410 4.610621 3.146768 4.098912 3.042089 15 H 3.494926 1.772025 3.074035 2.435646 2.915685 16 C 2.960517 6.343570 5.687752 5.494779 3.169956 17 C 1.654633 5.266276 4.585182 4.779467 2.796404 18 C 2.100979 4.390799 4.439363 4.544513 3.025260 19 C 3.513794 4.947810 5.533614 5.310957 3.854165 20 C 4.129915 5.899413 6.254695 5.698970 3.870757 21 C 4.088618 6.824248 6.680464 6.304859 4.111599 22 H 2.206492 5.967506 5.172941 5.650923 3.797618 23 H 3.119041 6.248579 5.454657 5.004415 2.611538 24 H 3.573392 7.283704 6.402620 6.354351 4.021977 25 H 4.223992 5.693257 6.366253 6.314883 4.889112 26 H 3.943575 4.324912 5.367513 5.011699 4.015782 27 H 5.208264 6.625508 7.229832 6.589604 4.890041 28 H 4.086141 5.514167 5.833069 5.008357 3.255814 29 H 4.542499 7.381958 7.297730 7.119488 4.985184 30 H 4.970477 7.663052 7.465049 6.915590 4.664758 11 12 13 14 15 11 H 0.000000 12 H 4.259732 0.000000 13 H 5.045503 1.772881 0.000000 14 H 2.404603 3.181965 4.155889 0.000000 15 H 3.963323 3.093363 2.456689 4.370813 0.000000 16 C 4.079963 5.599712 5.372179 3.625551 5.040199 17 C 3.408546 4.163095 4.163364 2.301194 4.249348 18 C 4.004480 3.403016 2.875992 2.960471 3.277015 19 C 5.190093 4.365821 3.245920 4.426763 3.552232 20 C 5.411656 5.648990 4.638180 5.103243 4.272349 21 C 5.371159 6.213490 5.540092 4.879313 5.315516 22 H 4.057557 4.441189 4.619390 2.360380 5.146264 23 H 3.616877 5.885603 5.719680 3.852315 4.898353 24 H 4.606022 6.326332 6.256282 3.968470 6.078984 25 H 6.100277 4.789875 3.603185 4.988376 4.458117 26 H 5.425831 4.163249 2.740890 4.901011 2.905497 27 H 6.486080 6.476247 5.259663 6.174886 4.967706 28 H 4.946864 5.687218 4.750846 5.137735 3.792352 29 H 6.100782 6.457809 5.759508 5.196925 5.972452 30 H 5.959581 7.237048 6.548620 5.754071 6.073579 16 17 18 19 20 16 C 0.000000 17 C 1.539264 0.000000 18 C 2.544597 1.516752 0.000000 19 C 3.053885 2.687685 1.470913 0.000000 20 C 2.560657 3.015141 2.469277 1.540053 0.000000 21 C 1.556344 2.592311 2.825995 2.520157 1.533353 22 H 2.141554 1.111611 2.195787 3.333785 3.788211 23 H 1.103502 2.185681 3.110878 3.601710 2.896609 24 H 1.106953 2.170300 3.418692 3.987961 3.493309 25 H 3.627812 3.251053 2.133956 1.108729 2.186872 26 H 3.981885 3.518348 2.120729 1.110525 2.182280 27 H 3.522113 4.068442 3.417811 2.177673 1.104667 28 H 2.783363 3.284716 2.828284 2.181363 1.106915 29 H 2.195759 2.931763 3.106476 2.745351 2.170917 30 H 2.182715 3.526554 3.882113 3.482143 2.175202 21 22 23 24 25 21 C 0.000000 22 H 3.120238 0.000000 23 H 2.182152 2.985220 0.000000 24 H 2.168964 2.259607 1.768402 0.000000 25 H 2.888384 3.578456 4.379222 4.372145 0.000000 26 H 3.478111 4.244939 4.337782 4.988094 1.772818 27 H 2.185123 4.744513 3.853984 4.333700 2.449346 28 H 2.173508 4.252780 2.684263 3.810971 3.090115 29 H 1.106070 3.094195 3.088187 2.445409 2.673994 30 H 1.105592 4.045498 2.441128 2.522407 3.844681 26 27 28 29 30 26 H 0.000000 27 H 2.570281 0.000000 28 H 2.447382 1.770473 0.000000 29 H 3.799310 2.540297 3.087794 0.000000 30 H 4.327699 2.483868 2.536365 1.768587 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7151877 0.6978006 0.6075188 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 418.6513252632 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_bis_cyclohexane\bis_cyclohexene_IRC_attempt1.chk" B after Tr= 0.000136 -0.000349 0.000090 Rot= 1.000000 -0.000018 0.000025 -0.000018 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.309213485228E-01 A.U. after 12 cycles NFock= 11 Conv=0.34D-08 -V/T= 1.0007 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.22D-03 Max=7.29D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.88D-04 Max=1.31D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.61D-04 Max=3.07D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.29D-05 Max=5.82D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=7.32D-06 Max=1.22D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.31D-06 Max=1.44D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=2.20D-07 Max=1.88D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 31 RMS=3.24D-08 Max=2.32D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.56D-09 Max=4.30D-08 NDo= 93 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 -0.006408268 -0.000571786 -0.001231453 2 6 -0.003003815 -0.003631947 0.003982377 3 6 0.000541950 -0.002272600 -0.001183429 4 6 0.002037701 -0.001522101 -0.001029446 5 6 -0.001069431 0.002760629 -0.001592364 6 6 -0.010059014 0.001143238 -0.003627930 7 1 0.000117698 -0.000365417 -0.000226981 8 1 -0.000643415 -0.000362428 0.000871006 9 1 0.000252179 -0.000649384 0.000504615 10 1 -0.000139356 -0.000134419 -0.000451162 11 1 -0.000555783 -0.000094242 0.000226420 12 1 0.000122073 -0.000438379 -0.000142933 13 1 0.000487579 -0.000075527 0.000050115 14 1 -0.000851789 -0.000075920 -0.000359540 15 1 0.000088136 -0.000200778 -0.000135132 16 6 0.011306936 -0.002972796 -0.004837307 17 6 0.002706455 0.003903204 -0.000830405 18 6 -0.000834907 0.007485035 0.001890242 19 6 -0.004342227 0.005693428 0.003863850 20 6 0.000434961 -0.001044344 0.002268689 21 6 0.007482615 -0.005949492 0.001581220 22 1 -0.000213600 0.000636498 -0.000014307 23 1 0.001338988 0.000289000 -0.000510513 24 1 0.001280766 -0.000770069 -0.000843856 25 1 -0.000702280 0.000186948 0.000273194 26 1 -0.000645097 0.000778925 0.000448878 27 1 -0.000391697 -0.000522676 0.000101895 28 1 0.000303700 0.000193993 0.000264405 29 1 0.000864132 -0.000862303 0.000373798 30 1 0.000494810 -0.000554292 0.000316053 ------------------------------------------------------------------- Cartesian Forces: Max 0.011306936 RMS 0.002681205 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 = 0.000000194 at pt 33 Maximum DWI gradient std dev = 0.001244309 at pt 47 Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17504 NET REACTION COORDINATE UP TO THIS POINT = 4.55400 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.447191 -1.421097 -0.697921 2 6 0 2.703004 -0.538245 -0.951019 3 6 0 2.559005 0.961162 -0.625357 4 6 0 1.995670 1.188109 0.792739 5 6 0 0.806845 0.329074 0.866638 6 6 0 0.752752 -1.183430 0.654135 7 1 0 3.537785 1.462236 -0.728731 8 1 0 3.551627 -0.947835 -0.371385 9 1 0 2.979873 -0.639964 -2.018613 10 1 0 0.715184 -1.230611 -1.506827 11 1 0 1.743240 -2.481467 -0.788283 12 1 0 2.741974 0.921783 1.565223 13 1 0 1.744799 2.253811 0.953223 14 1 0 1.148223 -1.830784 1.443788 15 1 0 1.883037 1.437150 -1.361994 16 6 0 -2.094093 -1.361006 -0.068516 17 6 0 -0.873614 -0.976741 0.782211 18 6 0 -0.512024 0.493946 0.667040 19 6 0 -1.337133 1.594756 0.146579 20 6 0 -2.346018 1.053707 -0.883953 21 6 0 -3.069295 -0.175834 -0.320712 22 1 0 -1.108539 -1.270445 1.828972 23 1 0 -1.775491 -1.780766 -1.038120 24 1 0 -2.657768 -2.163089 0.445831 25 1 0 -1.869291 2.113998 0.968905 26 1 0 -0.686556 2.358870 -0.328729 27 1 0 -3.068702 1.845346 -1.150782 28 1 0 -1.820381 0.782801 -1.819649 29 1 0 -3.584096 0.095601 0.620003 30 1 0 -3.859394 -0.502788 -1.021491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555813 0.000000 3 C 2.629934 1.541108 0.000000 4 C 3.054644 2.553686 1.542675 0.000000 5 C 2.433307 2.766142 2.386555 1.468573 0.000000 6 C 1.538436 2.606965 3.082032 2.681091 1.528316 7 H 3.561620 2.179035 1.104433 2.183606 3.359656 8 H 2.181572 1.106300 2.166580 2.887637 3.270631 9 H 2.168757 1.107592 2.163770 3.494883 3.739754 10 H 1.107451 2.177091 2.996754 3.574612 2.841541 11 H 1.104625 2.173417 3.541710 4.003641 3.393337 12 H 3.505334 2.909411 2.198560 1.106630 2.141039 13 H 4.039776 3.512815 2.196767 1.106531 2.142864 14 H 2.200941 3.134183 3.750550 3.202460 2.261554 15 H 2.966568 2.177942 1.107308 2.171999 2.711608 16 C 3.597284 4.946503 5.230091 4.895498 3.485158 17 C 2.788257 3.998570 4.185640 3.594367 2.129841 18 C 3.060888 3.744322 3.364491 2.605032 1.344038 19 C 4.190585 4.698630 4.022091 3.419131 2.591732 20 C 4.532956 5.294472 4.912706 4.656137 3.678343 21 C 4.700172 5.817910 5.750072 5.362274 4.085241 22 H 3.597171 4.774132 4.945167 4.093212 2.674555 23 H 3.260488 4.648480 5.145522 5.136917 3.840311 24 H 4.325438 5.773144 6.174391 5.745029 4.288531 25 H 5.125842 5.623734 4.845668 3.978219 3.218403 26 H 4.356297 4.502182 3.546159 3.134120 2.789126 27 H 5.591781 6.247720 5.720920 5.464164 4.624817 28 H 4.097861 4.791732 4.542815 4.642315 3.784749 29 H 5.417669 6.511336 6.327543 5.688338 4.404055 30 H 5.395168 6.562873 6.595143 6.358642 5.102040 6 7 8 9 10 6 C 0.000000 7 H 4.082680 0.000000 8 H 2.990134 2.436458 0.000000 9 H 3.521222 2.528697 1.770606 0.000000 10 H 2.161803 3.977931 3.068322 2.395747 0.000000 11 H 2.178655 4.333212 2.407508 2.536553 1.771397 12 H 3.036282 2.487495 2.810954 3.916571 4.263586 13 H 3.590018 2.582704 3.907653 4.327950 4.387841 14 H 1.094996 4.612356 3.138599 4.094046 3.042015 15 H 3.494246 1.771960 3.074679 2.438975 2.915786 16 C 2.942496 6.334400 5.668915 5.483421 3.158762 17 C 1.644442 5.262318 4.573224 4.775709 2.797932 18 C 2.100813 4.391665 4.435124 4.548828 3.034112 19 C 3.513338 4.954650 5.534712 5.321520 3.863736 20 C 4.119814 5.900010 6.249089 5.702726 3.870017 21 C 4.071071 6.819330 6.665971 6.300057 4.103865 22 H 2.202775 5.966383 5.163604 5.649471 3.801987 23 H 3.100411 6.232471 5.432909 4.987613 2.593419 24 H 3.554542 7.273751 6.379755 6.338485 4.007392 25 H 4.224597 5.704667 6.368481 6.326449 4.898486 26 H 3.947850 4.336936 5.375715 5.029057 4.029536 27 H 5.199492 6.631030 7.227591 6.596601 4.889383 28 H 4.075130 5.510143 5.826752 5.010617 3.252810 29 H 4.521652 7.376175 7.279434 7.112597 4.976550 30 H 4.954078 7.659326 7.452781 6.912933 4.657472 11 12 13 14 15 11 H 0.000000 12 H 4.256591 0.000000 13 H 5.045364 1.772907 0.000000 14 H 2.399912 3.182988 4.156978 0.000000 15 H 3.962858 3.093860 2.458917 4.369411 0.000000 16 C 4.061850 5.591759 5.371027 3.608375 5.031930 17 C 3.402731 4.158121 4.161945 2.292356 4.245422 18 C 4.007152 3.402687 2.876156 2.960427 3.277641 19 C 5.194060 4.370876 3.253203 4.426519 3.559512 20 C 5.406352 5.648321 4.642224 5.093956 4.273225 21 C 5.356778 6.207444 5.540901 4.862076 5.311457 22 H 4.055767 4.438680 4.618317 2.356973 5.144207 23 H 3.596508 5.872705 5.712766 3.835424 4.883105 24 H 4.581842 6.318757 6.256919 3.948660 6.070326 25 H 6.103801 4.800076 3.616827 4.989209 4.468912 26 H 5.435436 4.172181 2.750623 4.905245 2.918906 27 H 6.481319 6.480247 5.269105 6.166699 4.973022 28 H 4.941514 5.682583 4.750073 5.127715 3.788525 29 H 6.083178 6.449432 5.758995 5.175367 5.968049 30 H 5.946349 7.231774 6.550214 5.737369 6.070817 16 17 18 19 20 16 C 0.000000 17 C 1.536544 0.000000 18 C 2.546533 1.518859 0.000000 19 C 3.058722 2.689139 1.470872 0.000000 20 C 2.561102 3.011112 2.466261 1.540318 0.000000 21 C 1.555395 2.584359 2.822037 2.520661 1.533670 22 H 2.140088 1.112277 2.195221 3.330477 3.780608 23 H 1.103557 2.184822 3.110987 3.604139 2.895429 24 H 1.107077 2.168820 3.422424 3.994374 3.494752 25 H 3.633515 3.252521 2.134915 1.108614 2.187366 26 H 3.985768 3.520721 2.121310 1.110423 2.183011 27 H 3.521626 4.064363 3.415752 2.178135 1.104609 28 H 2.781599 3.280554 2.824687 2.181479 1.106892 29 H 2.194509 2.919408 3.098147 2.742341 2.170873 30 H 2.181969 3.520349 3.879369 3.482223 2.175293 21 22 23 24 25 21 C 0.000000 22 H 3.108678 0.000000 23 H 2.182753 2.987552 0.000000 24 H 2.169360 2.260531 1.768246 0.000000 25 H 2.889023 3.573921 4.382481 4.380499 0.000000 26 H 3.478826 4.243309 4.338848 4.993368 1.772760 27 H 2.184991 4.735961 3.851464 4.334234 2.450273 28 H 2.173840 4.246760 2.680426 3.809447 3.090390 29 H 1.106183 3.075072 3.088879 2.447468 2.671369 30 H 1.105552 4.035051 2.444618 2.520623 3.843144 26 27 28 29 30 26 H 0.000000 27 H 2.571788 0.000000 28 H 2.447936 1.770505 0.000000 29 H 3.797132 2.542227 3.087853 0.000000 30 H 4.328499 2.481056 2.539167 1.768717 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7147325 0.6996320 0.6084893 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 418.8099582014 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_bis_cyclohexane\bis_cyclohexene_IRC_attempt1.chk" B after Tr= 0.000138 -0.000360 0.000081 Rot= 1.000000 -0.000029 0.000026 -0.000018 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.295448195290E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-08 -V/T= 1.0007 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.21D-03 Max=7.29D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.87D-04 Max=1.31D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.60D-04 Max=3.03D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.24D-05 Max=5.72D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=7.19D-06 Max=1.20D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.29D-06 Max=1.41D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=2.16D-07 Max=1.84D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 31 RMS=3.21D-08 Max=2.32D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.46D-09 Max=4.06D-08 NDo= 93 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 -0.006081324 -0.000555757 -0.001360758 2 6 -0.002823579 -0.003745412 0.003591551 3 6 0.000462994 -0.002468074 -0.001114226 4 6 0.001934646 -0.001388612 -0.000941261 5 6 -0.001010618 0.002713799 -0.001538069 6 6 -0.007671424 0.001543710 -0.002881677 7 1 0.000109194 -0.000378854 -0.000217406 8 1 -0.000628914 -0.000371042 0.000828246 9 1 0.000263453 -0.000636443 0.000476523 10 1 -0.000195264 -0.000049824 -0.000369566 11 1 -0.000602985 -0.000102065 0.000117448 12 1 0.000108445 -0.000419499 -0.000130017 13 1 0.000481546 -0.000065156 0.000040758 14 1 -0.000629784 0.000008184 -0.000288127 15 1 0.000078638 -0.000216345 -0.000126467 16 6 0.010342661 -0.002800538 -0.005023337 17 6 0.001715286 0.004053888 -0.000402379 18 6 -0.000839139 0.006845648 0.001745094 19 6 -0.004231985 0.005295007 0.003839123 20 6 0.000329605 -0.000994348 0.002267587 21 6 0.006764255 -0.005676836 0.001215362 22 1 -0.000224278 0.000584136 -0.000007783 23 1 0.001309700 0.000343309 -0.000516488 24 1 0.001197172 -0.000769638 -0.000916998 25 1 -0.000674158 0.000143582 0.000286305 26 1 -0.000634798 0.000743146 0.000453608 27 1 -0.000371428 -0.000495238 0.000109508 28 1 0.000286409 0.000196398 0.000262404 29 1 0.000795741 -0.000835296 0.000333509 30 1 0.000439932 -0.000501832 0.000267531 ------------------------------------------------------------------- Cartesian Forces: Max 0.010342661 RMS 0.002445672 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 = 0.000000111 at pt 33 Maximum DWI gradient std dev = 0.001176554 at pt 36 Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17507 NET REACTION COORDINATE UP TO THIS POINT = 4.72907 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.440904 -1.421656 -0.699394 2 6 0 2.700111 -0.542269 -0.947406 3 6 0 2.559467 0.958447 -0.626510 4 6 0 1.997677 1.186713 0.791768 5 6 0 0.805808 0.331950 0.865040 6 6 0 0.745610 -1.181611 0.651450 7 1 0 3.539135 1.457393 -0.731433 8 1 0 3.543932 -0.952632 -0.361151 9 1 0 2.983273 -0.647929 -2.012910 10 1 0 0.712388 -1.230698 -1.511052 11 1 0 1.735358 -2.482803 -0.787397 12 1 0 2.743291 0.916619 1.563675 13 1 0 1.750840 2.253107 0.953649 14 1 0 1.141427 -1.830192 1.440569 15 1 0 1.883977 1.434315 -1.363554 16 6 0 -2.083562 -1.363850 -0.073919 17 6 0 -0.872130 -0.972434 0.781973 18 6 0 -0.512917 0.500889 0.668824 19 6 0 -1.341570 1.600145 0.150645 20 6 0 -2.345729 1.052681 -0.881550 21 6 0 -3.062493 -0.181707 -0.319613 22 1 0 -1.111444 -1.263398 1.828989 23 1 0 -1.759093 -1.776168 -1.044842 24 1 0 -2.643245 -2.172922 0.433973 25 1 0 -1.877671 2.115565 0.972656 26 1 0 -0.694467 2.368066 -0.322991 27 1 0 -3.073341 1.839371 -1.149379 28 1 0 -1.816849 0.785280 -1.816402 29 1 0 -3.574551 0.085238 0.624018 30 1 0 -3.854169 -0.508838 -1.018447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555774 0.000000 3 C 2.630852 1.541072 0.000000 4 C 3.055675 2.550984 1.542474 0.000000 5 C 2.434324 2.763622 2.385904 1.468517 0.000000 6 C 1.538127 2.604836 3.082711 2.682596 1.529742 7 H 3.562657 2.179279 1.104404 2.183918 3.359527 8 H 2.181081 1.106402 2.166059 2.880438 3.263590 9 H 2.168613 1.107539 2.163830 3.493355 3.739534 10 H 1.107244 2.177768 2.997744 3.577545 2.845419 11 H 1.104754 2.173021 3.542208 4.003488 3.393736 12 H 3.505027 2.904436 2.198284 1.106675 2.140973 13 H 4.041348 3.511304 2.197027 1.106494 2.142844 14 H 2.199098 3.129004 3.749688 3.202472 2.262461 15 H 2.965467 2.178564 1.107236 2.172475 2.710035 16 C 3.580003 4.931683 5.220741 4.889918 3.479345 17 C 2.783231 3.992080 4.181863 3.591352 2.126921 18 C 3.063595 3.744854 3.365530 2.605485 1.343904 19 C 4.194759 4.704343 4.029123 3.425279 2.594207 20 C 4.527043 5.292326 4.912726 4.656516 3.674537 21 C 4.686395 5.807903 5.744612 5.358458 4.078113 22 H 3.596143 4.770361 4.943850 4.092128 2.673984 23 H 3.238054 4.627796 5.128652 5.124951 3.830213 24 H 4.304555 5.754884 6.164276 5.740499 4.284410 25 H 5.130363 5.630880 4.856382 3.989212 3.223961 26 H 4.366175 4.514766 3.559106 3.144189 2.794282 27 H 5.587056 6.248661 5.725203 5.468934 4.623635 28 H 4.090382 4.787532 4.538498 4.638352 3.778091 29 H 5.401568 6.498809 6.320798 5.682528 4.393917 30 H 5.382641 6.554750 6.590998 6.355775 5.096061 6 7 8 9 10 6 C 0.000000 7 H 4.084176 0.000000 8 H 2.984693 2.438310 0.000000 9 H 3.520052 2.526568 1.770732 0.000000 10 H 2.163314 3.977957 3.068751 2.397582 0.000000 11 H 2.177838 4.333807 2.407082 2.534943 1.771415 12 H 3.037342 2.488639 2.800014 3.911184 4.264912 13 H 3.591532 2.582762 3.901364 4.328438 4.392042 14 H 1.095462 4.612463 3.128632 4.088602 3.042291 15 H 3.492734 1.771909 3.075351 2.442511 2.914905 16 C 2.926360 6.325066 5.649804 5.472207 3.146493 17 C 1.636421 5.258680 4.561658 4.772925 2.799172 18 C 2.101190 4.392579 4.430755 4.553551 3.041649 19 C 3.513587 4.961827 5.535949 5.332830 3.872164 20 C 4.110782 5.900675 6.243413 5.707041 3.868097 21 C 4.055173 6.814525 6.651384 6.295706 4.095075 22 H 2.200440 5.965430 5.154203 5.648513 3.805694 23 H 3.082927 6.214931 5.409964 4.969921 2.573540 24 H 3.537560 7.263551 6.356294 6.322226 3.991388 25 H 4.225654 5.716546 6.370766 6.338713 4.906597 26 H 3.952666 4.349660 5.384470 5.047557 4.042504 27 H 5.191696 6.636673 7.225295 6.604160 4.887523 28 H 4.065113 5.505948 5.820315 5.013370 3.248760 29 H 4.502161 7.370522 7.260890 7.106053 4.966695 30 H 4.939549 7.655677 7.440489 6.910783 4.649428 11 12 13 14 15 11 H 0.000000 12 H 4.254354 0.000000 13 H 5.045822 1.772932 0.000000 14 H 2.396349 3.182152 4.157139 0.000000 15 H 3.962052 3.094365 2.461214 4.367092 0.000000 16 C 4.042926 5.583973 5.370374 3.593285 5.023371 17 C 3.397518 4.153413 4.160956 2.285587 4.241680 18 C 4.009705 3.402422 2.876802 2.960807 3.278253 19 C 5.197871 4.376065 3.261009 4.426781 3.567135 20 C 5.400350 5.647633 4.646597 5.085612 4.274153 21 C 5.341651 6.201630 5.542355 4.846513 5.307439 22 H 4.054220 4.436422 4.617867 2.355324 5.142231 23 H 3.574464 5.858917 5.705143 3.820105 4.866286 24 H 4.556307 6.311596 6.258416 3.931213 6.061270 25 H 6.107106 4.810412 3.631167 4.990280 4.480176 26 H 5.445241 4.181433 2.760898 4.909788 2.933093 27 H 6.475786 6.484237 5.278886 6.159366 4.978448 28 H 4.935320 5.677767 4.749327 5.118588 3.784498 29 H 6.064821 6.441217 5.759176 5.155198 5.963722 30 H 5.932346 7.226738 6.552376 5.722649 6.068052 16 17 18 19 20 16 C 0.000000 17 C 1.534055 0.000000 18 C 2.548695 1.520696 0.000000 19 C 3.063699 2.690188 1.470897 0.000000 20 C 2.561372 3.006641 2.463196 1.540610 0.000000 21 C 1.554393 2.576127 2.818384 2.521451 1.534027 22 H 2.139197 1.112733 2.194750 3.327113 3.772891 23 H 1.103620 2.184020 3.110401 3.605968 2.893647 24 H 1.107156 2.167746 3.426765 4.001333 3.496231 25 H 3.639236 3.253184 2.135895 1.108497 2.187894 26 H 3.989840 3.522989 2.122029 1.110305 2.183779 27 H 3.520924 4.059766 3.413674 2.178606 1.104551 28 H 2.779594 3.276217 2.820898 2.181552 1.106873 29 H 2.193176 2.906320 3.090045 2.739568 2.170872 30 H 2.181337 3.514113 3.876906 3.482490 2.175425 21 22 23 24 25 21 C 0.000000 22 H 3.097280 0.000000 23 H 2.183373 2.990198 0.000000 24 H 2.169930 2.262679 1.768059 0.000000 25 H 2.889848 3.569006 4.385196 4.389465 0.000000 26 H 3.479785 4.241748 4.339260 4.999130 1.772690 27 H 2.184808 4.727251 3.848416 4.334799 2.451314 28 H 2.174183 4.240702 2.675753 3.807633 3.090664 29 H 1.106301 3.055760 3.089630 2.450047 2.668929 30 H 1.105501 4.024897 2.448707 2.518935 3.841683 26 27 28 29 30 26 H 0.000000 27 H 2.573223 0.000000 28 H 2.448516 1.770537 0.000000 29 H 3.795130 2.544235 3.087916 0.000000 30 H 4.329428 2.478088 2.542075 1.768842 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7142909 0.7013805 0.6094193 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 418.9609860062 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_bis_cyclohexane\bis_cyclohexene_IRC_attempt1.chk" B after Tr= 0.000136 -0.000362 0.000069 Rot= 1.000000 -0.000040 0.000027 -0.000018 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.282717535528E-01 A.U. after 11 cycles NFock= 10 Conv=0.87D-08 -V/T= 1.0006 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.20D-03 Max=7.30D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.86D-04 Max=1.31D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.59D-04 Max=3.00D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.20D-05 Max=5.65D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=7.09D-06 Max=1.18D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.27D-06 Max=1.38D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=2.13D-07 Max=1.82D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 31 RMS=3.17D-08 Max=2.31D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.40D-09 Max=3.85D-08 NDo= 93 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 -0.005753935 -0.000486679 -0.001400399 2 6 -0.002606011 -0.003828129 0.003211299 3 6 0.000416533 -0.002639340 -0.001061392 4 6 0.001846191 -0.001236083 -0.000889200 5 6 -0.000945111 0.002710284 -0.001466749 6 6 -0.005844871 0.001856851 -0.002196872 7 1 0.000101888 -0.000387187 -0.000209545 8 1 -0.000604435 -0.000377284 0.000775750 9 1 0.000266484 -0.000621662 0.000445499 10 1 -0.000237476 0.000032856 -0.000295748 11 1 -0.000642285 -0.000103883 0.000028085 12 1 0.000096037 -0.000394502 -0.000118478 13 1 0.000474432 -0.000052612 0.000025027 14 1 -0.000453171 0.000080272 -0.000221498 15 1 0.000070836 -0.000232139 -0.000120133 16 6 0.009500114 -0.002569686 -0.005131518 17 6 0.001090600 0.004015789 -0.000061444 18 6 -0.000831361 0.006234762 0.001616204 19 6 -0.004123667 0.004850330 0.003806767 20 6 0.000207062 -0.000927892 0.002251823 21 6 0.006049098 -0.005374246 0.000863083 22 1 -0.000232216 0.000531794 -0.000003652 23 1 0.001270254 0.000394168 -0.000516021 24 1 0.001124562 -0.000752138 -0.000967397 25 1 -0.000644898 0.000099292 0.000298143 26 1 -0.000622440 0.000701776 0.000456599 27 1 -0.000349267 -0.000461984 0.000116311 28 1 0.000265974 0.000198122 0.000258567 29 1 0.000720033 -0.000805510 0.000289694 30 1 0.000391046 -0.000455339 0.000217192 ------------------------------------------------------------------- Cartesian Forces: Max 0.009500114 RMS 0.002250898 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 = 0.000000063 at pt 33 Maximum DWI gradient std dev = 0.001229294 at pt 72 Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17509 NET REACTION COORDINATE UP TO THIS POINT = 4.90416 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.434519 -1.422152 -0.700973 2 6 0 2.697264 -0.546666 -0.943945 3 6 0 2.559929 0.955353 -0.627699 4 6 0 1.999740 1.185395 0.790764 5 6 0 0.804771 0.335049 0.863417 6 6 0 0.739754 -1.179352 0.649299 7 1 0 3.540500 1.452113 -0.734238 8 1 0 3.536066 -0.957859 -0.350912 9 1 0 2.986911 -0.656274 -2.007232 10 1 0 0.708914 -1.229713 -1.514635 11 1 0 1.726421 -2.484224 -0.787510 12 1 0 2.744549 0.911448 1.562159 13 1 0 1.757219 2.252537 0.953856 14 1 0 1.136247 -1.828676 1.437973 15 1 0 1.884896 1.431062 -1.365160 16 6 0 -2.073144 -1.366609 -0.079796 17 6 0 -0.871092 -0.967935 0.782053 18 6 0 -0.513860 0.507666 0.670605 19 6 0 -1.346214 1.605407 0.154967 20 6 0 -2.345569 1.051664 -0.878996 21 6 0 -3.055988 -0.187657 -0.318822 22 1 0 -1.114633 -1.256551 1.829040 23 1 0 -1.742061 -1.770604 -1.052062 24 1 0 -2.628598 -2.183185 0.420740 25 1 0 -1.886276 2.116652 0.976838 26 1 0 -0.702777 2.377359 -0.316806 27 1 0 -3.078023 1.833437 -1.147783 28 1 0 -1.813350 0.787963 -1.812988 29 1 0 -3.565363 0.074528 0.627727 30 1 0 -3.849167 -0.514756 -1.015866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555646 0.000000 3 C 2.631434 1.541082 0.000000 4 C 3.056804 2.548684 1.542326 0.000000 5 C 2.435498 2.761432 2.385117 1.468441 0.000000 6 C 1.537818 2.602031 3.082325 2.683208 1.530844 7 H 3.563378 2.179482 1.104374 2.184196 3.359248 8 H 2.180507 1.106508 2.165603 2.873545 3.256713 9 H 2.168595 1.107469 2.163970 3.492139 3.739663 10 H 1.107060 2.178480 2.997903 3.579643 2.848297 11 H 1.104850 2.172818 3.542734 4.003968 3.394598 12 H 3.504801 2.899809 2.198065 1.106724 2.140845 13 H 4.043010 3.510109 2.197350 1.106439 2.142918 14 H 2.197570 3.123117 3.747624 3.201425 2.263116 15 H 2.963919 2.179167 1.107167 2.172914 2.708223 16 C 3.562674 4.916894 5.211244 4.884566 3.473857 17 C 2.778763 3.986189 4.178318 3.588674 2.124360 18 C 3.066203 3.745625 3.366630 2.606135 1.343786 19 C 4.198955 4.710492 4.036470 3.431625 2.596621 20 C 4.521120 5.290466 4.912874 4.657004 3.670719 21 C 4.672758 5.798238 5.739373 5.355076 4.071408 22 H 3.595353 4.766964 4.942721 4.091508 2.673898 23 H 3.214863 4.606226 5.110582 5.112242 3.819579 24 H 4.283263 5.736320 6.153898 5.736355 4.280828 25 H 5.134770 5.638396 4.867432 4.000373 3.229351 26 H 4.376289 4.528079 3.572675 3.154534 2.799403 27 H 5.582252 6.249830 5.729575 5.473719 4.622357 28 H 4.082871 4.783524 4.534148 4.634343 3.771316 29 H 5.385566 6.486642 6.314361 5.677233 4.384232 30 H 5.370276 6.546903 6.586987 6.353277 5.090481 6 7 8 9 10 6 C 0.000000 7 H 4.084478 0.000000 8 H 2.978060 2.440272 0.000000 9 H 3.518591 2.524335 1.770854 0.000000 10 H 2.164740 3.977322 3.069356 2.400157 0.000000 11 H 2.177297 4.334567 2.407327 2.533369 1.771391 12 H 3.037098 2.489838 2.789381 3.906026 4.265565 13 H 3.592472 2.582718 3.895300 4.329129 4.395276 14 H 1.095825 4.611129 3.117300 4.082759 3.042903 15 H 3.490510 1.771872 3.076038 2.446153 2.912902 16 C 2.911879 6.315575 5.630614 5.461112 3.133265 17 C 1.630076 5.255275 4.550468 4.770894 2.799950 18 C 2.101912 4.393564 4.426417 4.558614 3.047775 19 C 3.514329 4.969321 5.537409 5.344743 3.879307 20 C 4.102723 5.901450 6.237843 5.711857 3.865046 21 C 4.040839 6.809924 6.636974 6.291817 4.085381 22 H 2.199204 5.964690 5.144940 5.648007 3.808702 23 H 3.066531 6.196158 5.386167 4.951490 2.552218 24 H 3.522175 7.253078 6.332453 6.305589 3.974138 25 H 4.226933 5.728813 6.373173 6.351515 4.913309 26 H 3.957834 4.362995 5.393759 5.066978 4.054459 27 H 5.184769 6.642385 7.223055 6.612166 4.884502 28 H 4.056048 5.501682 5.813933 5.016578 3.243740 29 H 4.484051 7.365187 7.242503 7.099956 4.955825 30 H 4.926729 7.652128 7.428336 6.909037 4.640694 11 12 13 14 15 11 H 0.000000 12 H 4.253013 0.000000 13 H 5.046802 1.772956 0.000000 14 H 2.393914 3.179676 4.156473 0.000000 15 H 3.960841 3.094867 2.463526 4.363934 0.000000 16 C 4.023259 5.576355 5.370133 3.580128 5.014499 17 C 3.392600 4.148917 4.160406 2.280464 4.238064 18 C 4.012027 3.402226 2.877952 2.961452 3.278877 19 C 5.201387 4.381336 3.269296 4.427373 3.575088 20 C 5.393697 5.646964 4.651269 5.078163 4.275176 21 C 5.325910 6.196157 5.544476 4.832608 5.303528 22 H 4.052790 4.434494 4.618136 2.355148 5.140366 23 H 3.551000 5.844419 5.696870 3.806350 4.848042 24 H 4.529535 6.304785 6.260610 3.915929 6.051765 25 H 6.110038 4.820753 3.646101 4.991383 4.491851 26 H 5.455048 4.190878 2.771596 4.914467 2.947978 27 H 6.469519 6.488159 5.288866 6.152826 4.983947 28 H 4.928365 5.672857 4.748617 5.110348 3.780363 29 H 6.045915 6.433397 5.760205 5.136518 5.959623 30 H 5.917611 7.222005 6.555095 5.709821 6.065285 16 17 18 19 20 16 C 0.000000 17 C 1.531879 0.000000 18 C 2.550955 1.522312 0.000000 19 C 3.068619 2.690922 1.470962 0.000000 20 C 2.561441 3.001990 2.460153 1.540916 0.000000 21 C 1.553398 2.567981 2.815112 2.522476 1.534408 22 H 2.138811 1.113011 2.194393 3.323696 3.765172 23 H 1.103689 2.183310 3.109111 3.607085 2.891258 24 H 1.107187 2.167074 3.431505 4.008563 3.497666 25 H 3.644791 3.253185 2.136853 1.108382 2.188440 26 H 3.993918 3.525169 2.122834 1.110177 2.184557 27 H 3.520039 4.054935 3.411618 2.179064 1.104493 28 H 2.777342 3.271890 2.816997 2.181577 1.106858 29 H 2.191845 2.893033 3.082388 2.737100 2.170923 30 H 2.180857 3.508106 3.874764 3.482917 2.175595 21 22 23 24 25 21 C 0.000000 22 H 3.086212 0.000000 23 H 2.183979 2.993103 0.000000 24 H 2.170656 2.265844 1.767857 0.000000 25 H 2.890813 3.563732 4.387254 4.398737 0.000000 26 H 3.480936 4.240235 4.338930 5.005131 1.772612 27 H 2.184601 4.718517 3.844876 4.335378 2.452445 28 H 2.174515 4.234691 2.670273 3.805508 3.090932 29 H 1.106418 3.036610 3.090410 2.453088 2.666736 30 H 1.105439 4.015149 2.453235 2.517395 3.840327 26 27 28 29 30 26 H 0.000000 27 H 2.574523 0.000000 28 H 2.449104 1.770568 0.000000 29 H 3.793359 2.546311 3.087982 0.000000 30 H 4.330448 2.475091 2.545001 1.768954 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7138851 0.7030343 0.6103044 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.1043214113 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_bis_cyclohexane\bis_cyclohexene_IRC_attempt1.chk" B after Tr= 0.000130 -0.000360 0.000054 Rot= 1.000000 -0.000050 0.000028 -0.000018 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.270857790460E-01 A.U. after 11 cycles NFock= 10 Conv=0.85D-08 -V/T= 1.0006 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.18D-03 Max=7.30D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.86D-04 Max=1.31D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.58D-04 Max=2.97D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.17D-05 Max=5.59D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=7.00D-06 Max=1.16D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.26D-06 Max=1.36D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=2.10D-07 Max=1.80D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 32 RMS=3.15D-08 Max=2.31D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.37D-09 Max=3.67D-08 NDo= 93 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 -0.005440647 -0.000376871 -0.001360729 2 6 -0.002372238 -0.003879935 0.002860335 3 6 0.000403805 -0.002780636 -0.001025319 4 6 0.001771165 -0.001074270 -0.000871632 5 6 -0.000876593 0.002729159 -0.001377950 6 6 -0.004479530 0.002084300 -0.001597591 7 1 0.000096459 -0.000391074 -0.000203355 8 1 -0.000572768 -0.000381561 0.000717436 9 1 0.000261133 -0.000606206 0.000413254 10 1 -0.000266539 0.000108781 -0.000230557 11 1 -0.000672796 -0.000100266 -0.000039951 12 1 0.000085326 -0.000364675 -0.000108771 13 1 0.000465868 -0.000038951 0.000004019 14 1 -0.000316880 0.000138460 -0.000162448 15 1 0.000065532 -0.000247152 -0.000116333 16 6 0.008783006 -0.002292410 -0.005164405 17 6 0.000728172 0.003843490 0.000185941 18 6 -0.000815469 0.005660995 0.001509078 19 6 -0.004021802 0.004381884 0.003767054 20 6 0.000070148 -0.000846841 0.002221014 21 6 0.005372761 -0.005058772 0.000535670 22 1 -0.000235286 0.000478063 -0.000002768 23 1 0.001222831 0.000438459 -0.000509254 24 1 0.001062243 -0.000720276 -0.000995517 25 1 -0.000615941 0.000055535 0.000308254 26 1 -0.000608879 0.000657056 0.000458049 27 1 -0.000327506 -0.000425153 0.000122632 28 1 0.000242844 0.000200100 0.000252672 29 1 0.000641165 -0.000774537 0.000244361 30 1 0.000350415 -0.000416695 0.000166810 ------------------------------------------------------------------- Cartesian Forces: Max 0.008783006 RMS 0.002087280 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 = 0.000000038 at pt 33 Maximum DWI gradient std dev = 0.001380291 at pt 72 Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17511 NET REACTION COORDINATE UP TO THIS POINT = 5.07927 # 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 1.428074 -1.422530 -0.702571 2 6 0 2.694509 -0.551402 -0.940655 3 6 0 2.560427 0.951899 -0.628933 4 6 0 2.001857 1.184186 0.789696 5 6 0 0.803746 0.338383 0.861801 6 6 0 0.734942 -1.176712 0.647676 7 1 0 3.541896 1.446448 -0.737152 8 1 0 3.528170 -0.963491 -0.340840 9 1 0 2.990666 -0.664957 -2.001645 10 1 0 0.704873 -1.227632 -1.517575 11 1 0 1.716507 -2.485666 -0.788471 12 1 0 2.745753 0.906387 1.560668 13 1 0 1.763889 2.252134 0.953743 14 1 0 1.132441 -1.826320 1.435996 15 1 0 1.885822 1.427384 -1.366838 16 6 0 -2.062827 -1.369194 -0.086069 17 6 0 -0.870315 -0.963395 0.782388 18 6 0 -0.514843 0.514226 0.672390 19 6 0 -1.351051 1.610449 0.159529 20 6 0 -2.345570 1.050685 -0.876316 21 6 0 -3.049832 -0.193623 -0.318359 22 1 0 -1.118043 -1.250027 1.829083 23 1 0 -1.724589 -1.764104 -1.059684 24 1 0 -2.613835 -2.193645 0.406377 25 1 0 -1.895056 2.117193 0.981440 26 1 0 -0.711438 2.386628 -0.310197 27 1 0 -3.082718 1.827646 -1.145987 28 1 0 -1.809963 0.790863 -1.809449 29 1 0 -3.556701 0.063549 0.631035 30 1 0 -3.844351 -0.520571 -1.013831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555444 0.000000 3 C 2.631646 1.541124 0.000000 4 C 3.057950 2.546792 1.542228 0.000000 5 C 2.436773 2.759629 2.384243 1.468349 0.000000 6 C 1.537539 2.598791 3.081089 2.683111 1.531698 7 H 3.563773 2.179652 1.104343 2.184438 3.358858 8 H 2.179902 1.106609 2.165235 2.867099 3.250186 9 H 2.168688 1.107386 2.164178 3.491226 3.740138 10 H 1.106903 2.179168 2.997185 3.580856 2.850195 11 H 1.104912 2.172792 3.543234 4.004978 3.395849 12 H 3.504624 2.895582 2.197902 1.106776 2.140662 13 H 4.044664 3.509219 2.197715 1.106370 2.143075 14 H 2.196341 3.116720 3.744540 3.199490 2.263555 15 H 2.961891 2.179725 1.107105 2.173304 2.706223 16 C 3.545322 4.902178 5.201600 4.879381 3.468648 17 C 2.774617 3.980777 4.174945 3.586297 2.122124 18 C 3.068626 3.746655 3.367831 2.606987 1.343679 19 C 4.203060 4.717051 4.044134 3.438139 2.598940 20 C 4.515238 5.288972 4.913223 4.657632 3.666963 21 C 4.659342 5.789017 5.734429 5.352167 4.065202 22 H 3.594682 4.763935 4.941807 4.091392 2.674314 23 H 3.191157 4.584021 5.091520 5.098923 3.808548 24 H 4.261620 5.717515 6.143232 5.732476 4.277667 25 H 5.138942 5.646234 4.878784 4.011632 3.234503 26 H 4.386474 4.542024 3.586801 3.165060 2.804402 27 H 5.577410 6.251271 5.734052 5.478486 4.621008 28 H 4.075435 4.779827 4.529884 4.630359 3.764543 29 H 5.369815 6.475029 6.308402 5.672615 4.375190 30 H 5.358066 6.539342 6.583121 6.351145 5.085332 6 7 8 9 10 6 C 0.000000 7 H 4.083835 0.000000 8 H 2.970648 2.442347 0.000000 9 H 3.516971 2.522068 1.770962 0.000000 10 H 2.166058 3.975986 3.070094 2.403285 0.000000 11 H 2.177005 4.335459 2.408218 2.531848 1.771340 12 H 3.035823 2.491082 2.779272 3.901177 4.265537 13 H 3.592965 2.582550 3.889586 4.329979 4.397466 14 H 1.096105 4.608586 3.105019 4.076658 3.043817 15 H 3.487709 1.771849 3.076729 2.449806 2.909720 16 C 2.898782 6.305923 5.611484 5.450062 3.119201 17 C 1.624961 5.252042 4.539638 4.769390 2.800155 18 C 2.102818 4.394653 4.422243 4.563938 3.052495 19 C 3.515384 4.977134 5.539164 5.357113 3.885127 20 C 4.095535 5.902394 6.232533 5.717098 3.860978 21 C 4.027927 6.805593 6.622938 6.288340 4.074936 22 H 2.198784 5.964191 5.135948 5.647856 3.810990 23 H 3.051131 6.176369 5.361828 4.932449 2.529774 24 H 3.508088 7.242303 6.308394 6.288552 3.955831 25 H 4.228250 5.741420 6.375768 6.364702 4.918594 26 H 3.963197 4.376880 5.403565 5.087116 4.065289 27 H 5.178602 6.648155 7.220979 6.620514 4.880435 28 H 4.047882 5.497454 5.807773 5.020198 3.237887 29 H 4.467295 7.360328 7.224593 7.094346 4.944157 30 H 4.915389 7.648683 7.416411 6.907538 4.631321 11 12 13 14 15 11 H 0.000000 12 H 4.252509 0.000000 13 H 5.048199 1.772977 0.000000 14 H 2.392515 3.175847 4.155127 0.000000 15 H 3.959184 3.095354 2.465802 4.360052 0.000000 16 C 4.002905 5.568882 5.370194 3.568667 5.005302 17 C 3.387707 4.144605 4.160291 2.276593 4.234535 18 C 4.014025 3.402104 2.879602 2.962228 3.279558 19 C 5.204496 4.386650 3.278017 4.428147 3.583387 20 C 5.386462 5.646351 4.656206 5.071539 4.276353 21 C 5.309657 6.191087 5.547241 4.820256 5.299778 22 H 4.051305 4.432954 4.619186 2.356121 5.138642 23 H 3.526380 5.829385 5.688017 3.794063 4.828562 24 H 4.501644 6.298235 6.263308 3.902515 6.041776 25 H 6.112470 4.831010 3.661537 4.992360 4.503919 26 H 5.464697 4.200407 2.782604 4.919148 2.963512 27 H 6.462588 6.491977 5.298930 6.147005 4.989526 28 H 4.920775 5.667943 4.747943 5.102970 3.776227 29 H 6.026626 6.426159 5.762181 5.119338 5.955888 30 H 5.902163 7.217598 6.558323 5.698692 6.062510 16 17 18 19 20 16 C 0.000000 17 C 1.530025 0.000000 18 C 2.553191 1.523753 0.000000 19 C 3.073307 2.691419 1.471046 0.000000 20 C 2.561298 2.997365 2.457202 1.541226 0.000000 21 C 1.552451 2.560173 2.812259 2.523669 1.534797 22 H 2.138837 1.113148 2.194169 3.320245 3.757563 23 H 1.103759 2.182693 3.107145 3.607439 2.888300 24 H 1.107173 2.166740 3.436436 4.015805 3.498992 25 H 3.650016 3.252651 2.137757 1.108273 2.188986 26 H 3.997835 3.527271 2.123680 1.110046 2.185319 27 H 3.519004 4.050095 3.409626 2.179499 1.104435 28 H 2.774856 3.267718 2.813074 2.181558 1.106851 29 H 2.190582 2.879964 3.075341 2.734979 2.171033 30 H 2.180535 3.502483 3.872953 3.483470 2.175799 21 22 23 24 25 21 C 0.000000 22 H 3.075598 0.000000 23 H 2.184546 2.996189 0.000000 24 H 2.171503 2.269780 1.767653 0.000000 25 H 2.891860 3.558148 4.388589 4.408023 0.000000 26 H 3.482218 4.238762 4.337831 5.011137 1.772533 27 H 2.184395 4.709890 3.840915 4.335951 2.453635 28 H 2.174819 4.228818 2.664074 3.803075 3.091190 29 H 1.106527 3.017922 3.091193 2.456500 2.664828 30 H 1.105367 4.005873 2.458021 2.516016 3.839096 26 27 28 29 30 26 H 0.000000 27 H 2.575650 0.000000 28 H 2.449689 1.770595 0.000000 29 H 3.791851 2.548433 3.088048 0.000000 30 H 4.331518 2.472180 2.547862 1.769045 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7135385 0.7045887 0.6111429 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.2405174069 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_bis_cyclohexane\bis_cyclohexene_IRC_attempt1.chk" B after Tr= 0.000121 -0.000353 0.000037 Rot= 1.000000 -0.000059 0.000028 -0.000017 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.259746884057E-01 A.U. after 11 cycles NFock= 10 Conv=0.77D-08 -V/T= 1.0006 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.18D-03 Max=7.30D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.85D-04 Max=1.31D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.57D-04 Max=2.95D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.14D-05 Max=5.55D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.93D-06 Max=1.15D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.25D-06 Max=1.34D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=2.08D-07 Max=1.80D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 32 RMS=3.12D-08 Max=2.31D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.34D-09 Max=3.51D-08 NDo= 93 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 -0.005144897 -0.000243343 -0.001261644 2 6 -0.002138683 -0.003902135 0.002548022 3 6 0.000421799 -0.002889212 -0.001004154 4 6 0.001705598 -0.000911612 -0.000884231 5 6 -0.000807412 0.002751571 -0.001274445 6 6 -0.003465145 0.002236180 -0.001090604 7 1 0.000093315 -0.000391502 -0.000198312 8 1 -0.000536775 -0.000383992 0.000657068 9 1 0.000248762 -0.000590645 0.000381174 10 1 -0.000284119 0.000174649 -0.000173977 11 1 -0.000694014 -0.000092459 -0.000088286 12 1 0.000076355 -0.000331448 -0.000101040 13 1 0.000455370 -0.000025143 -0.000020819 14 1 -0.000213917 0.000182751 -0.000112150 15 1 0.000063285 -0.000260355 -0.000114981 16 6 0.008174000 -0.001987742 -0.005132975 17 6 0.000535546 0.003591802 0.000350744 18 6 -0.000794580 0.005128869 0.001425488 19 6 -0.003927515 0.003910284 0.003721166 20 6 -0.000076282 -0.000753996 0.002176751 21 6 0.004756746 -0.004743991 0.000237879 22 1 -0.000233416 0.000423603 -0.000004815 23 1 0.001169824 0.000474235 -0.000496998 24 1 0.001007991 -0.000677996 -0.001004290 25 1 -0.000588212 0.000013526 0.000316422 26 1 -0.000594703 0.000611069 0.000458283 27 1 -0.000307836 -0.000386873 0.000128995 28 1 0.000217647 0.000203199 0.000244724 29 1 0.000562876 -0.000743488 0.000199261 30 1 0.000318395 -0.000385805 0.000117744 ------------------------------------------------------------------- Cartesian Forces: Max 0.008174000 RMS 0.001947280 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 = 0.000000028 at pt 28 Maximum DWI gradient std dev = 0.001574780 at pt 72 Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17513 NET REACTION COORDINATE UP TO THIS POINT = 5.25440 # 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 1.421594 -1.422753 -0.704115 2 6 0 2.691878 -0.556447 -0.937535 3 6 0 2.560996 0.948108 -0.630226 4 6 0 2.004025 1.183108 0.788527 5 6 0 0.802745 0.341951 0.860225 6 6 0 0.730965 -1.173752 0.646548 7 1 0 3.543351 1.440441 -0.740177 8 1 0 3.520350 -0.969500 -0.331060 9 1 0 2.994428 -0.673947 -1.996195 10 1 0 0.700380 -1.224495 -1.519895 11 1 0 1.705720 -2.487074 -0.790106 12 1 0 2.746906 0.901537 1.559188 13 1 0 1.770798 2.251920 0.953222 14 1 0 1.129771 -1.823237 1.434607 15 1 0 1.886797 1.423291 -1.368619 16 6 0 -2.052592 -1.371537 -0.092659 17 6 0 -0.869666 -0.958921 0.782915 18 6 0 -0.515857 0.520538 0.674194 19 6 0 -1.356076 1.615205 0.164315 20 6 0 -2.345765 1.049772 -0.873532 21 6 0 -3.044042 -0.199561 -0.318232 22 1 0 -1.121604 -1.243925 1.829078 23 1 0 -1.706844 -1.756732 -1.067610 24 1 0 -2.598958 -2.204100 0.391122 25 1 0 -1.903978 2.117145 0.986449 26 1 0 -0.720418 2.395781 -0.303181 27 1 0 -3.087423 1.822077 -1.143974 28 1 0 -1.806759 0.794006 -1.805829 29 1 0 -3.548680 0.052354 0.633869 30 1 0 -3.839662 -0.526328 -1.012406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555182 0.000000 3 C 2.631479 1.541187 0.000000 4 C 3.059039 2.545287 1.542175 0.000000 5 C 2.438096 2.758240 2.383342 1.468251 0.000000 6 C 1.537290 2.595297 3.079197 2.682467 1.532372 7 H 3.563851 2.179798 1.104310 2.184647 3.358405 8 H 2.179308 1.106703 2.164967 2.861195 3.244140 9 H 2.168868 1.107295 2.164439 3.490591 3.740943 10 H 1.106777 2.179793 2.995598 3.581181 2.851176 11 H 1.104944 2.172916 3.543662 4.006408 3.397402 12 H 3.504471 2.891777 2.197787 1.106830 2.140432 13 H 4.046224 3.508601 2.198100 1.106291 2.143306 14 H 2.195376 3.109983 3.740628 3.196850 2.263825 15 H 2.959383 2.180218 1.107053 2.173640 2.704109 16 C 3.527956 4.887554 5.191814 4.874304 3.463665 17 C 2.770608 3.975743 4.171711 3.584190 2.120189 18 C 3.070803 3.747951 3.369177 2.608041 1.343582 19 C 4.206995 4.723990 4.052131 3.444797 2.601148 20 C 4.509443 5.287900 4.913841 4.658422 3.663337 21 C 4.646182 5.780284 5.729828 5.349735 4.059527 22 H 3.594009 4.761241 4.941126 4.091795 2.675219 23 H 3.167143 4.561399 5.071679 5.085121 3.797243 24 H 4.239681 5.698512 6.132267 5.728749 4.274812 25 H 5.142792 5.654352 4.890427 4.022945 3.239381 26 H 4.396608 4.556514 3.601443 3.175688 2.809227 27 H 5.572579 6.253025 5.738675 5.483219 4.619631 28 H 4.068177 4.776547 4.525823 4.626463 3.757886 29 H 5.354416 6.464095 6.303051 5.668779 4.366921 30 H 5.345974 6.532039 6.579396 6.349347 5.080610 6 7 8 9 10 6 C 0.000000 7 H 4.082465 0.000000 8 H 2.962787 2.444528 0.000000 9 H 3.515275 2.519828 1.771050 0.000000 10 H 2.167253 3.973956 3.070926 2.406787 0.000000 11 H 2.176910 4.336445 2.409697 2.530385 1.771273 12 H 3.033769 2.492353 2.769843 3.896686 4.264861 13 H 3.593123 2.582255 3.884309 4.330938 4.398587 14 H 1.096319 4.605068 3.092138 4.070407 3.044988 15 H 3.484462 1.771836 3.077413 2.453386 2.905382 16 C 2.886821 6.296116 5.592509 5.438979 3.104429 17 C 1.620731 5.248949 4.529160 4.768216 2.799733 18 C 2.103793 4.395889 4.418339 4.569450 3.055879 19 C 3.516613 4.985281 5.541266 5.369814 3.889662 20 C 4.089128 5.903566 6.227603 5.722695 3.856044 21 C 4.016282 6.801572 6.609403 6.285198 4.063887 22 H 2.198935 5.963949 5.127303 5.647947 3.812561 23 H 3.036629 6.155784 5.337209 4.912907 2.506504 24 H 3.495032 7.231215 6.284244 6.271094 3.936654 25 H 4.229475 5.754351 6.378600 6.378145 4.922499 26 H 3.968634 4.391283 5.413872 5.107798 4.074979 27 H 5.173108 6.654011 7.219169 6.629127 4.875486 28 H 4.040577 5.493375 5.801982 5.024194 3.231385 29 H 4.451838 7.356065 7.207390 7.089218 4.931892 30 H 4.905295 7.645336 7.404756 6.906115 4.621359 11 12 13 14 15 11 H 0.000000 12 H 4.252757 0.000000 13 H 5.049901 1.772997 0.000000 14 H 2.392017 3.170969 4.153259 0.000000 15 H 3.957072 3.095815 2.468000 4.355583 0.000000 16 C 3.981930 5.561533 5.370440 3.558653 4.995791 17 C 3.382641 4.140471 4.160596 2.273651 4.231090 18 C 4.015633 3.402058 2.881724 2.963039 3.280365 19 C 5.207131 4.391977 3.287115 4.428991 3.592067 20 C 5.378733 5.645830 4.661361 5.065672 4.277758 21 C 5.292978 6.186453 5.550589 4.809312 5.296238 22 H 4.049606 4.431841 4.621044 2.357943 5.137098 23 H 3.500857 5.813979 5.678649 3.783106 4.808057 24 H 4.472766 6.291870 6.266326 3.890673 6.031306 25 H 6.114319 4.841121 3.677397 4.993104 4.516387 26 H 5.474077 4.209931 2.793815 4.923740 2.979675 27 H 6.455093 6.495682 5.308984 6.141833 4.995234 28 H 4.912707 5.663106 4.747294 5.096429 3.772203 29 H 6.007090 6.419637 5.765148 5.103619 5.952633 30 H 5.886018 7.213514 6.561983 5.689034 6.059723 16 17 18 19 20 16 C 0.000000 17 C 1.528462 0.000000 18 C 2.555301 1.525058 0.000000 19 C 3.077628 2.691726 1.471136 0.000000 20 C 2.560947 2.992914 2.454406 1.541533 0.000000 21 C 1.551574 2.552854 2.809834 2.524966 1.535181 22 H 2.139181 1.113174 2.194086 3.316781 3.750162 23 H 1.103833 2.182158 3.104560 3.607026 2.884849 24 H 1.107123 2.166662 3.441379 4.022845 3.500162 25 H 3.654786 3.251678 2.138583 1.108172 2.189518 26 H 4.001461 3.529292 2.124534 1.109915 2.186045 27 H 3.517855 4.045405 3.407740 2.179903 1.104378 28 H 2.772176 3.263815 2.809222 2.181501 1.106852 29 H 2.189426 2.867405 3.069012 2.733221 2.171199 30 H 2.180351 3.497312 3.871463 3.484112 2.176030 21 22 23 24 25 21 C 0.000000 22 H 3.065518 0.000000 23 H 2.185051 2.999380 0.000000 24 H 2.172431 2.274253 1.767457 0.000000 25 H 2.892934 3.552312 4.389185 4.417077 0.000000 26 H 3.483569 4.237326 4.335983 5.016958 1.772455 27 H 2.184205 4.701473 3.836627 4.336498 2.454855 28 H 2.175083 4.223168 2.657295 3.800369 3.091434 29 H 1.106625 2.999927 3.091955 2.460179 2.663216 30 H 1.105290 3.997101 2.462896 2.514787 3.838000 26 27 28 29 30 26 H 0.000000 27 H 2.576583 0.000000 28 H 2.450259 1.770616 0.000000 29 H 3.790617 2.550569 3.088116 0.000000 30 H 4.332598 2.469449 2.550587 1.769114 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7132699 0.7060428 0.6119347 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.3702515774 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_bis_cyclohexane\bis_cyclohexene_IRC_attempt1.chk" B after Tr= 0.000111 -0.000346 0.000019 Rot= 1.000000 -0.000067 0.000028 -0.000016 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.249292437531E-01 A.U. after 11 cycles NFock= 10 Conv=0.69D-08 -V/T= 1.0006 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.17D-03 Max=7.31D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.84D-04 Max=1.31D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.56D-04 Max=2.92D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.13D-05 Max=5.51D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.87D-06 Max=1.14D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.24D-06 Max=1.33D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=2.06D-07 Max=1.80D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 32 RMS=3.10D-08 Max=2.30D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.32D-09 Max=3.37D-08 NDo= 93 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 -0.004864140 -0.000103131 -0.001124988 2 6 -0.001915805 -0.003896998 0.002276214 3 6 0.000464767 -0.002964886 -0.000994721 4 6 0.001644661 -0.000754298 -0.000921107 5 6 -0.000739044 0.002764188 -0.001161420 6 6 -0.002706533 0.002325879 -0.000671390 7 1 0.000092554 -0.000389474 -0.000193648 8 1 -0.000498909 -0.000384498 0.000597698 9 1 0.000231531 -0.000575124 0.000350269 10 1 -0.000292270 0.000228735 -0.000125535 11 1 -0.000705930 -0.000081940 -0.000120125 12 1 0.000068889 -0.000296161 -0.000095169 13 1 0.000442527 -0.000011922 -0.000047989 14 1 -0.000137158 0.000214505 -0.000070524 15 1 0.000064325 -0.000270917 -0.000115775 16 6 0.007648666 -0.001675669 -0.005050903 17 6 0.000443874 0.003304660 0.000451532 18 6 -0.000770672 0.004640621 0.001363926 19 6 -0.003839591 0.003452257 0.003670769 20 6 -0.000226348 -0.000652590 0.002122139 21 6 0.004209732 -0.004439225 -0.000030195 22 1 -0.000227619 0.000370089 -0.000008908 23 1 0.001113511 0.000500765 -0.000480325 24 1 0.000959347 -0.000629357 -0.000997629 25 1 -0.000562139 -0.000025814 0.000322638 26 1 -0.000580262 0.000565540 0.000457630 27 1 -0.000291168 -0.000348831 0.000135896 28 1 0.000191123 0.000207982 0.000234977 29 1 0.000488022 -0.000713039 0.000155700 30 1 0.000294059 -0.000361346 0.000070966 ------------------------------------------------------------------- Cartesian Forces: Max 0.007648666 RMS 0.001825577 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 = 0.000000023 at pt 27 Maximum DWI gradient std dev = 0.001776941 at pt 72 Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17514 NET REACTION COORDINATE UP TO THIS POINT = 5.42955 # 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 1.415108 -1.422799 -0.705547 2 6 0 2.689387 -0.561766 -0.934577 3 6 0 2.561671 0.944012 -0.631589 4 6 0 2.006239 1.182175 0.787227 5 6 0 0.801775 0.345736 0.858713 6 6 0 0.727660 -1.170528 0.645872 7 1 0 3.544899 1.434126 -0.743303 8 1 0 3.512684 -0.975855 -0.321646 9 1 0 2.998108 -0.683216 -1.990908 10 1 0 0.695542 -1.220388 -1.521633 11 1 0 1.694179 -2.488406 -0.792249 12 1 0 2.748015 0.896984 1.557702 13 1 0 1.777885 2.251906 0.952217 14 1 0 1.128024 -1.819546 1.433752 15 1 0 1.887873 1.418809 -1.370532 16 6 0 -2.042427 -1.373593 -0.099498 17 6 0 -0.869063 -0.954582 0.783579 18 6 0 -0.516896 0.526584 0.676034 19 6 0 -1.361282 1.619630 0.169312 20 6 0 -2.346177 1.048948 -0.870662 21 6 0 -3.038612 -0.205442 -0.318446 22 1 0 -1.125257 -1.238314 1.828994 23 1 0 -1.688961 -1.748580 -1.075748 24 1 0 -2.583983 -2.214389 0.375189 25 1 0 -1.913023 2.116482 0.991848 26 1 0 -0.729688 2.404753 -0.295771 27 1 0 -3.092156 1.816782 -1.141720 28 1 0 -1.803802 0.797428 -1.802169 29 1 0 -3.541367 0.040987 0.636182 30 1 0 -3.835037 -0.532069 -1.011634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554870 0.000000 3 C 2.630945 1.541259 0.000000 4 C 3.060017 2.544136 1.542162 0.000000 5 C 2.439427 2.757267 2.382471 1.468153 0.000000 6 C 1.537062 2.591675 3.076813 2.681410 1.532922 7 H 3.563630 2.179924 1.104277 2.184828 3.357942 8 H 2.178753 1.106785 2.164804 2.855883 3.238654 9 H 2.169107 1.107201 2.164739 3.490203 3.742052 10 H 1.106680 2.180328 2.993199 3.580652 2.851328 11 H 1.104950 2.173163 3.543987 4.008153 3.399179 12 H 3.504331 2.888398 2.197710 1.106887 2.140166 13 H 4.047623 3.508215 2.198488 1.106206 2.143599 14 H 2.194636 3.103039 3.736072 3.193680 2.263969 15 H 2.956425 2.180632 1.107011 2.173920 2.701968 16 C 3.510594 4.873037 5.181905 4.869285 3.458866 17 C 2.766615 3.971011 4.168608 3.582332 2.118531 18 C 3.072703 3.749510 3.370712 2.609286 1.343492 19 C 4.210712 4.731276 4.060476 3.451577 2.603247 20 C 4.503782 5.287285 4.914788 4.659385 3.659897 21 C 4.633295 5.772049 5.725598 5.347758 4.054389 22 H 3.593241 4.758838 4.940693 4.092715 2.676586 23 H 3.142996 4.538544 5.051257 5.070947 3.785771 24 H 4.217503 5.679356 6.121018 5.725082 4.272165 25 H 5.146272 5.662711 4.902359 4.034280 3.243978 26 H 4.406611 4.571474 3.616571 3.186358 2.813852 27 H 5.567815 6.255129 5.743494 5.487914 4.618269 28 H 4.061203 4.773769 4.522068 4.622706 3.751447 29 H 5.339434 6.453905 6.298395 5.665780 4.359504 30 H 5.333959 6.524947 6.575799 6.347838 5.076295 6 7 8 9 10 6 C 0.000000 7 H 4.080547 0.000000 8 H 2.954716 2.446802 0.000000 9 H 3.513547 2.517665 1.771118 0.000000 10 H 2.168316 3.971281 3.071816 2.410514 0.000000 11 H 2.176959 4.337489 2.411688 2.528977 1.771199 12 H 3.031151 2.493626 2.761195 3.892584 4.263591 13 H 3.593031 2.581838 3.879522 4.331959 4.398661 14 H 1.096481 4.600787 3.078936 4.064081 3.046364 15 H 3.480897 1.771831 3.078082 2.456826 2.899973 16 C 2.875795 6.286174 5.573761 5.427803 3.089080 17 C 1.617133 5.245984 4.519035 4.767224 2.798686 18 C 2.104761 4.397309 4.414771 4.575090 3.058048 19 C 3.517921 4.993785 5.543747 5.382743 3.893009 20 C 4.083432 5.905028 6.223142 5.728588 3.850415 21 C 4.005759 6.797889 6.596440 6.282307 4.052367 22 H 2.199471 5.963975 5.119046 5.648178 3.813440 23 H 3.022941 6.134608 5.312521 4.892967 2.482671 24 H 3.482800 7.219825 6.260104 6.253211 3.916792 25 H 4.230524 5.767605 6.381701 6.391740 4.925129 26 H 3.974065 4.406188 5.424657 5.128889 4.083585 27 H 5.168220 6.660005 7.217705 6.637954 4.869845 28 H 4.034112 5.489552 5.796681 5.028545 3.224438 29 H 4.437618 7.352481 7.191039 7.084547 4.919211 30 H 4.896240 7.642080 7.393378 6.904614 4.610861 11 12 13 14 15 11 H 0.000000 12 H 4.253670 0.000000 13 H 5.051804 1.773013 0.000000 14 H 2.392276 3.165324 4.151014 0.000000 15 H 3.954524 3.096240 2.470084 4.350670 0.000000 16 C 3.960422 5.554294 5.370767 3.549858 4.986011 17 C 3.377286 4.136522 4.161290 2.271396 4.227751 18 C 4.016824 3.402084 2.884274 2.963819 3.281374 19 C 5.209261 4.397291 3.296526 4.429829 3.601174 20 C 5.370614 5.645426 4.666678 5.060499 4.279468 21 C 5.275957 6.182259 5.554439 4.799623 5.292952 22 H 4.047574 4.431178 4.623701 2.360364 5.135779 23 H 3.474673 5.798347 5.668823 3.773331 4.786752 24 H 4.443048 6.285633 6.269502 3.880135 6.020397 25 H 6.115545 4.851045 3.693604 4.993552 4.529282 26 H 5.483122 4.219377 2.805131 4.928189 2.996469 27 H 6.447153 6.499270 5.318948 6.137252 5.001143 28 H 4.904336 5.658417 4.746645 5.090711 3.768407 29 H 5.987419 6.413911 5.769098 5.089294 5.949954 30 H 5.869209 7.209734 6.565983 5.680624 6.056933 16 17 18 19 20 16 C 0.000000 17 C 1.527148 0.000000 18 C 2.557219 1.526250 0.000000 19 C 3.081494 2.691872 1.471226 0.000000 20 C 2.560403 2.988731 2.451816 1.541831 0.000000 21 C 1.550773 2.546098 2.807829 2.526308 1.535547 22 H 2.139763 1.113117 2.194148 3.313321 3.743041 23 H 1.103910 2.181688 3.101426 3.605882 2.880998 24 H 1.107045 2.166760 3.446200 4.029527 3.501152 25 H 3.659017 3.250332 2.139318 1.108082 2.190022 26 H 4.004711 3.531226 2.125372 1.109789 2.186720 27 H 3.516625 4.040963 3.405996 2.180275 1.104322 28 H 2.769361 3.260272 2.805526 2.181417 1.106859 29 H 2.188397 2.855538 3.063465 2.731823 2.171416 30 H 2.180276 3.492609 3.870276 3.484812 2.176280 21 22 23 24 25 21 C 0.000000 22 H 3.056018 0.000000 23 H 2.185483 3.002608 0.000000 24 H 2.173404 2.279068 1.767275 0.000000 25 H 2.893985 3.546272 4.389061 4.425709 0.000000 26 H 3.484934 4.235923 4.333445 5.022457 1.772384 27 H 2.184042 4.693340 3.832116 4.337003 2.456071 28 H 2.175302 4.217821 2.650100 3.797448 3.091660 29 H 1.106709 2.982784 3.092679 2.464026 2.661894 30 H 1.105210 3.988842 2.467722 2.513686 3.837044 26 27 28 29 30 26 H 0.000000 27 H 2.577324 0.000000 28 H 2.450807 1.770631 0.000000 29 H 3.789653 2.552680 3.088186 0.000000 30 H 4.333657 2.466961 2.553121 1.769162 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7130909 0.7073972 0.6126790 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.4940136307 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_bis_cyclohexane\bis_cyclohexene_IRC_attempt1.chk" B after Tr= 0.000099 -0.000337 0.000001 Rot= 1.000000 -0.000073 0.000028 -0.000015 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.239422208226E-01 A.U. after 11 cycles NFock= 10 Conv=0.67D-08 -V/T= 1.0005 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.16D-03 Max=7.31D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.84D-04 Max=1.31D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.56D-04 Max=2.90D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.14D-05 Max=5.48D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.82D-06 Max=1.13D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.23D-06 Max=1.32D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=2.05D-07 Max=1.80D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 31 RMS=3.08D-08 Max=2.30D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.30D-09 Max=3.25D-08 NDo= 93 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 -0.004594105 0.000029829 -0.000969604 2 6 -0.001708918 -0.003867406 0.002042235 3 6 0.000525838 -0.003009372 -0.000993383 4 6 0.001584047 -0.000606164 -0.000975864 5 6 -0.000672622 0.002759637 -0.001045281 6 6 -0.002131323 0.002366488 -0.000330196 7 1 0.000094000 -0.000385803 -0.000188621 8 1 -0.000461015 -0.000382946 0.000541458 9 1 0.000211691 -0.000559583 0.000321202 10 1 -0.000292969 0.000270588 -0.000084573 11 1 -0.000708976 -0.000070100 -0.000138938 12 1 0.000062565 -0.000259957 -0.000090874 13 1 0.000427140 0.000000252 -0.000076130 14 1 -0.000080371 0.000235754 -0.000036757 15 1 0.000068537 -0.000278330 -0.000118292 16 6 0.007184511 -0.001372865 -0.004930896 17 6 0.000407056 0.003012121 0.000507172 18 6 -0.000744887 0.004196807 0.001320653 19 6 -0.003755700 0.003020052 0.003617599 20 6 -0.000374184 -0.000545889 0.002061058 21 6 0.003731530 -0.004150021 -0.000270747 22 1 -0.000219205 0.000319300 -0.000014058 23 1 0.001055833 0.000518269 -0.000460346 24 1 0.000914312 -0.000577835 -0.000979374 25 1 -0.000537774 -0.000061843 0.000327042 26 1 -0.000565744 0.000521758 0.000456345 27 1 -0.000277716 -0.000312196 0.000143645 28 1 0.000164060 0.000214619 0.000223884 29 1 0.000418451 -0.000683568 0.000114538 30 1 0.000275937 -0.000341596 0.000027103 ------------------------------------------------------------------- Cartesian Forces: Max 0.007184511 RMS 0.001718425 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 = 0.000000020 at pt 27 Maximum DWI gradient std dev = 0.001969802 at pt 72 Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17515 NET REACTION COORDINATE UP TO THIS POINT = 5.60470 # 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 1.408642 -1.422665 -0.706829 2 6 0 2.687043 -0.567325 -0.931766 3 6 0 2.562482 0.939641 -0.633030 4 6 0 2.008488 1.181397 0.785764 5 6 0 0.800845 0.349713 0.857282 6 6 0 0.724902 -1.167092 0.645602 7 1 0 3.546576 1.427529 -0.746511 8 1 0 3.505225 -0.982520 -0.312639 9 1 0 3.001644 -0.692738 -1.985798 10 1 0 0.690462 -1.215427 -1.522833 11 1 0 1.682015 -2.489633 -0.794749 12 1 0 2.749083 0.892801 1.556193 13 1 0 1.785084 2.252094 0.950671 14 1 0 1.127022 -1.815360 1.433376 15 1 0 1.889107 1.413976 -1.372610 16 6 0 -2.032329 -1.375339 -0.106527 17 6 0 -0.868457 -0.950414 0.784340 18 6 0 -0.517954 0.532359 0.677926 19 6 0 -1.366661 1.623703 0.174512 20 6 0 -2.346821 1.048234 -0.867722 21 6 0 -3.033522 -0.211249 -0.319002 22 1 0 -1.128956 -1.233229 1.828811 23 1 0 -1.671049 -1.739748 -1.084012 24 1 0 -2.568935 -2.224394 0.358761 25 1 0 -1.922177 2.115196 0.997619 26 1 0 -0.739223 2.413507 -0.287975 27 1 0 -3.096944 1.811796 -1.139194 28 1 0 -1.801141 0.801173 -1.798507 29 1 0 -3.534792 0.029479 0.637943 30 1 0 -3.830420 -0.537824 -1.011545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554513 0.000000 3 C 2.630073 1.541332 0.000000 4 C 3.060848 2.543300 1.542185 0.000000 5 C 2.440735 2.756700 2.381683 1.468065 0.000000 6 C 1.536844 2.588012 3.074073 2.680045 1.533386 7 H 3.563137 2.180036 1.104244 2.184986 3.357511 8 H 2.178250 1.106854 2.164744 2.851183 3.233764 9 H 2.169380 1.107107 2.165065 3.490029 3.743438 10 H 1.106613 2.180764 2.990072 3.579327 2.850754 11 H 1.104935 2.173505 3.544192 4.010120 3.401111 12 H 3.504203 2.885439 2.197661 1.106945 2.139872 13 H 4.048811 3.508023 2.198862 1.106118 2.143945 14 H 2.194082 3.095990 3.731034 3.190131 2.264027 15 H 2.953074 2.180963 1.106980 2.174149 2.699887 16 C 3.493263 4.858639 5.171908 4.864287 3.454216 17 C 2.762569 3.966529 4.165644 3.580703 2.117125 18 C 3.074319 3.751322 3.372473 2.610706 1.343413 19 C 4.214193 4.738878 4.069180 3.458453 2.605246 20 C 4.498304 5.287146 4.916109 4.660522 3.656689 21 C 4.620689 5.764298 5.721750 5.346199 4.049777 22 H 3.592319 4.756685 4.940520 4.094132 2.678377 23 H 3.118862 4.515608 5.030437 5.056495 3.774219 24 H 4.195160 5.660092 6.109518 5.721411 4.269656 25 H 5.149365 5.671274 4.914582 4.045614 3.248303 26 H 4.416444 4.586842 3.632162 3.197019 2.818274 27 H 5.563181 6.257615 5.748562 5.492568 4.616964 28 H 4.054618 4.771564 4.518707 4.619124 3.745312 29 H 5.324910 6.444485 6.294483 5.663631 4.352976 30 H 5.321989 6.518017 6.572319 6.346565 5.072361 6 7 8 9 10 6 C 0.000000 7 H 4.078221 0.000000 8 H 2.946606 2.449140 0.000000 9 H 3.511814 2.515614 1.771166 0.000000 10 H 2.169247 3.968033 3.072736 2.414354 0.000000 11 H 2.177106 4.338557 2.414107 2.527618 1.771125 12 H 3.028142 2.494870 2.753382 3.888885 4.261802 13 H 3.592754 2.581316 3.875250 4.333002 4.397741 14 H 1.096604 4.595920 3.065622 4.057738 3.047897 15 H 3.477135 1.771831 3.078728 2.460078 2.893628 16 C 2.865551 6.276132 5.555294 5.416502 3.073286 17 C 1.613998 5.243151 4.509266 4.766314 2.797053 18 C 2.105675 4.398949 4.411580 4.580814 3.059145 19 C 3.519246 5.002666 5.546619 5.395825 3.895304 20 C 4.078394 5.906834 6.219206 5.734733 3.844271 21 C 3.996229 6.794561 6.584080 6.279592 4.040500 22 H 2.200260 5.964270 5.111192 5.648471 3.813675 23 H 3.009996 6.113032 5.287931 4.872731 2.458497 24 H 3.471242 7.208165 6.236060 6.234924 3.896418 25 H 4.231354 5.781188 6.385085 6.405411 4.926623 26 H 3.979436 4.421593 5.435894 5.150286 4.091215 27 H 5.163891 6.666200 7.216649 6.646970 4.863713 28 H 4.028477 5.486082 5.791967 5.033249 3.217259 29 H 4.424571 7.349628 7.175624 7.080297 4.906272 30 H 4.888053 7.638909 7.382269 6.902917 4.599884 11 12 13 14 15 11 H 0.000000 12 H 4.255165 0.000000 13 H 5.053819 1.773027 0.000000 14 H 2.393157 3.159162 4.148521 0.000000 15 H 3.951579 3.096622 2.472023 4.345451 0.000000 16 C 3.938483 5.547161 5.371087 3.542092 4.976033 17 C 3.371590 4.132770 4.162331 2.269651 4.224563 18 C 4.017595 3.402176 2.887188 2.964530 3.282665 19 C 5.210894 4.402568 3.306175 4.430614 3.610761 20 C 5.362215 5.645154 4.672095 5.055968 4.281561 21 C 5.258675 6.178495 5.558695 4.791046 5.289965 22 H 4.045141 4.430971 4.627119 2.363193 5.134734 23 H 3.448048 5.782609 5.658585 3.764592 4.764869 24 H 4.412653 6.279495 6.272701 3.870684 6.009120 25 H 6.116145 4.860753 3.710084 4.993672 4.542640 26 H 5.491811 4.228685 2.816456 4.932467 3.013903 27 H 6.438896 6.502745 5.328752 6.133210 5.007340 28 H 4.895846 5.653932 4.745962 5.085808 3.764950 29 H 5.967713 6.409024 5.773984 5.076283 5.947927 30 H 5.851794 7.206235 6.570221 5.673267 6.054162 16 17 18 19 20 16 C 0.000000 17 C 1.526042 0.000000 18 C 2.558908 1.527348 0.000000 19 C 3.084858 2.691871 1.471312 0.000000 20 C 2.559694 2.984872 2.449472 1.542119 0.000000 21 C 1.550045 2.539928 2.806226 2.527653 1.535888 22 H 2.140516 1.112998 2.194348 3.309874 3.736250 23 H 1.103990 2.181271 3.097826 3.604072 2.876855 24 H 1.106948 2.166972 3.450809 4.035748 3.501956 25 H 3.662664 3.248657 2.139957 1.108003 2.190486 26 H 4.007543 3.533061 2.126179 1.109667 2.187338 27 H 3.515343 4.036823 3.404420 2.180615 1.104268 28 H 2.766487 3.257154 2.802062 2.181314 1.106872 29 H 2.187497 2.844461 3.058725 2.730771 2.171673 30 H 2.180280 3.488360 3.869371 3.485547 2.176541 21 22 23 24 25 21 C 0.000000 22 H 3.047116 0.000000 23 H 2.185838 3.005821 0.000000 24 H 2.174387 2.284074 1.767109 0.000000 25 H 2.894982 3.540061 4.388263 4.433788 0.000000 26 H 3.486275 4.234543 4.330300 5.027548 1.772321 27 H 2.183906 4.685532 3.827491 4.337453 2.457254 28 H 2.175476 4.212844 2.642671 3.794387 3.091865 29 H 1.106780 2.966588 3.093352 2.467948 2.660848 30 H 1.105130 3.981095 2.472399 2.512689 3.836228 26 27 28 29 30 26 H 0.000000 27 H 2.577882 0.000000 28 H 2.451326 1.770638 0.000000 29 H 3.788946 2.554717 3.088259 0.000000 30 H 4.334674 2.464750 2.555424 1.769191 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7130046 0.7086530 0.6133750 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.6120107891 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_bis_cyclohexane\bis_cyclohexene_IRC_attempt1.chk" B after Tr= 0.000088 -0.000328 -0.000017 Rot= 1.000000 -0.000079 0.000028 -0.000014 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.230077788070E-01 A.U. after 11 cycles NFock= 10 Conv=0.64D-08 -V/T= 1.0005 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.15D-03 Max=7.31D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.83D-04 Max=1.30D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.55D-04 Max=2.88D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.14D-05 Max=5.46D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.77D-06 Max=1.12D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.22D-06 Max=1.31D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=2.04D-07 Max=1.80D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 31 RMS=3.06D-08 Max=2.30D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.28D-09 Max=3.13D-08 NDo= 93 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 -0.004331051 0.000145917 -0.000809356 2 6 -0.001519776 -0.003816567 0.001841466 3 6 0.000598245 -0.003025588 -0.000996676 4 6 0.001520623 -0.000469109 -0.001042371 5 6 -0.000609216 0.002735270 -0.000932468 6 6 -0.001688157 0.002369257 -0.000056057 7 1 0.000097285 -0.000381048 -0.000182686 8 1 -0.000424317 -0.000379266 0.000489604 9 1 0.000191123 -0.000543915 0.000294353 10 1 -0.000287922 0.000300642 -0.000050370 11 1 -0.000703926 -0.000058066 -0.000147795 12 1 0.000056994 -0.000223758 -0.000087802 13 1 0.000409254 0.000011153 -0.000104119 14 1 -0.000038580 0.000248655 -0.000009731 15 1 0.000075526 -0.000282444 -0.000122062 16 6 0.006764425 -0.001090888 -0.004783341 17 6 0.000396510 0.002732069 0.000533184 18 6 -0.000717994 0.003796498 0.001290834 19 6 -0.003673363 0.002621624 0.003563183 20 6 -0.000514714 -0.000436907 0.001997439 21 6 0.003317047 -0.003879033 -0.000486476 22 1 -0.000209340 0.000272586 -0.000019444 23 1 0.000998302 0.000527579 -0.000438044 24 1 0.000871551 -0.000526050 -0.000952803 25 1 -0.000514946 -0.000094184 0.000329858 26 1 -0.000551239 0.000480580 0.000454601 27 1 -0.000267210 -0.000277692 0.000152306 28 1 0.000137213 0.000222919 0.000212014 29 1 0.000355101 -0.000655270 0.000076249 30 1 0.000262549 -0.000324966 -0.000013490 ------------------------------------------------------------------- Cartesian Forces: Max 0.006764425 RMS 0.001623040 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 = 0.000000019 at pt 27 Maximum DWI gradient std dev = 0.002147032 at pt 72 Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17516 NET REACTION COORDINATE UP TO THIS POINT = 5.77985 # 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 1.402225 -1.422363 -0.707938 2 6 0 2.684849 -0.573092 -0.929088 3 6 0 2.563453 0.935029 -0.634557 4 6 0 2.010759 1.180776 0.784116 5 6 0 0.799957 0.353852 0.855941 6 6 0 0.722593 -1.163490 0.645691 7 1 0 3.548418 1.420669 -0.749775 8 1 0 3.498004 -0.989455 -0.304049 9 1 0 3.005001 -0.702487 -1.980870 10 1 0 0.685228 -1.209751 -1.523546 11 1 0 1.669359 -2.490742 -0.797476 12 1 0 2.750108 0.889045 1.554648 13 1 0 1.792324 2.252480 0.948543 14 1 0 1.126618 -1.810778 1.433421 15 1 0 1.890555 1.408838 -1.374876 16 6 0 -2.022301 -1.376769 -0.113692 17 6 0 -0.867826 -0.946431 0.785167 18 6 0 -0.519026 0.537866 0.679881 19 6 0 -1.372204 1.627415 0.179908 20 6 0 -2.347707 1.047650 -0.864721 21 6 0 -3.028747 -0.216968 -0.319899 22 1 0 -1.132668 -1.228675 1.828521 23 1 0 -1.653192 -1.730343 -1.092327 24 1 0 -2.553846 -2.234033 0.341992 25 1 0 -1.931428 2.113292 1.003748 26 1 0 -0.749004 2.422020 -0.279799 27 1 0 -3.101815 1.807140 -1.136364 28 1 0 -1.798814 0.805283 -1.794871 29 1 0 -3.528957 0.017853 0.639133 30 1 0 -3.825762 -0.543606 -1.012155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554121 0.000000 3 C 2.628902 1.541400 0.000000 4 C 3.061514 2.542738 1.542237 0.000000 5 C 2.442004 2.756514 2.381022 1.467993 0.000000 6 C 1.536628 2.584366 3.071087 2.678454 1.533791 7 H 3.562404 2.180135 1.104210 2.185124 3.357151 8 H 2.177803 1.106911 2.164777 2.847087 3.229475 9 H 2.169670 1.107017 2.165406 3.490035 3.745072 10 H 1.106574 2.181100 2.986320 3.577284 2.849557 11 H 1.104904 2.173919 3.544270 4.012235 3.403140 12 H 3.504096 2.882889 2.197629 1.107006 2.139559 13 H 4.049762 3.507985 2.199210 1.106029 2.144331 14 H 2.193682 3.088915 3.725652 3.186330 2.264026 15 H 2.949402 2.181210 1.106959 2.174330 2.697952 16 C 3.476002 4.844381 5.161864 4.859287 3.449692 17 C 2.758442 3.962265 4.162833 3.579282 2.115950 18 C 3.075670 3.753375 3.374487 2.612280 1.343344 19 C 4.217449 4.746765 4.078253 3.465399 2.607157 20 C 4.493054 5.287491 4.917839 4.661824 3.653740 21 C 4.608369 5.757006 5.718287 5.345013 4.045666 22 H 3.591215 4.754748 4.940615 4.096019 2.680549 23 H 3.094864 4.492714 5.009377 5.041844 3.762653 24 H 4.172728 5.640771 6.097815 5.717693 4.267234 25 H 5.152084 5.680011 4.927099 4.056928 3.252374 26 H 4.426101 4.602566 3.648200 3.207630 2.822499 27 H 5.558743 6.260507 5.753925 5.497180 4.615750 28 H 4.048516 4.769982 4.515809 4.615735 3.739545 29 H 5.310874 6.435830 6.291339 5.662319 4.347343 30 H 5.310048 6.511207 6.568942 6.345475 5.068776 6 7 8 9 10 6 C 0.000000 7 H 4.075597 0.000000 8 H 2.938572 2.451512 0.000000 9 H 3.510090 2.513701 1.771195 0.000000 10 H 2.170052 3.964302 3.073665 2.418224 0.000000 11 H 2.177314 4.339617 2.416873 2.526305 1.771054 12 H 3.024883 2.496054 2.746428 3.885593 4.259572 13 H 3.592338 2.580709 3.871495 4.334037 4.395899 14 H 1.096694 4.590611 3.052351 4.051421 3.049543 15 H 3.473284 1.771835 3.079346 2.463110 2.886507 16 C 2.855975 6.266033 5.537149 5.405069 3.057171 17 C 1.611211 5.240460 4.499857 4.765423 2.794900 18 C 2.106513 4.400836 4.408782 4.586593 3.059328 19 C 3.520551 5.011944 5.549879 5.409004 3.896703 20 C 4.073969 5.909031 6.215825 5.741101 3.837786 21 C 3.987583 6.791595 6.572326 6.276995 4.028399 22 H 2.201211 5.964831 5.103745 5.648773 3.813326 23 H 2.997730 6.091221 5.263566 4.852294 2.434168 24 H 3.460253 7.196279 6.212185 6.216277 3.875692 25 H 4.231942 5.795109 6.388748 6.419103 4.927141 26 H 3.984722 4.437501 5.447552 5.171918 4.098010 27 H 5.160083 6.672662 7.216045 6.656172 4.857287 28 H 4.023667 5.483048 5.787911 5.038313 3.210053 29 H 4.412628 7.347530 7.161176 7.076433 4.893214 30 H 4.880598 7.635820 7.371414 6.900939 4.588496 11 12 13 14 15 11 H 0.000000 12 H 4.257166 0.000000 13 H 5.055874 1.773039 0.000000 14 H 2.394539 3.152691 4.145882 0.000000 15 H 3.948297 3.096954 2.473794 4.340053 0.000000 16 C 3.916229 5.540141 5.371327 3.535197 4.965948 17 C 3.365555 4.129227 4.163667 2.268289 4.221581 18 C 4.017970 3.402319 2.890401 2.965147 3.284312 19 C 5.212063 4.407783 3.315983 4.431318 3.620874 20 C 5.353649 5.645016 4.677541 5.052029 4.284108 21 C 5.241215 6.175140 5.563259 4.783453 5.287321 22 H 4.042280 4.431218 4.631240 2.366289 5.134015 23 H 3.421183 5.766864 5.647974 3.756757 4.742620 24 H 4.381752 6.273442 6.275818 3.862147 5.997570 25 H 6.116143 4.870220 3.726761 4.993455 4.556497 26 H 5.500155 4.237805 2.827704 4.936563 3.031997 27 H 6.430454 6.506108 5.338329 6.129663 5.013911 28 H 4.887413 5.649688 4.745204 5.081712 3.761930 29 H 5.948057 6.404982 5.779733 5.064500 5.946611 30 H 5.833848 7.202987 6.574596 5.666801 6.051437 16 17 18 19 20 16 C 0.000000 17 C 1.525107 0.000000 18 C 2.560356 1.528361 0.000000 19 C 3.087709 2.691732 1.471395 0.000000 20 C 2.558855 2.981365 2.447396 1.542395 0.000000 21 C 1.549384 2.534338 2.805002 2.528971 1.536199 22 H 2.141394 1.112830 2.194675 3.306441 3.729816 23 H 1.104075 2.180895 3.093838 3.601677 2.872525 24 H 1.106838 2.167253 3.455154 4.041451 3.502584 25 H 3.665714 3.246681 2.140499 1.107935 2.190903 26 H 4.009947 3.534789 2.126949 1.109552 2.187893 27 H 3.514041 4.033007 3.403029 2.180924 1.104217 28 H 2.763631 3.254510 2.798887 2.181203 1.106889 29 H 2.186716 2.834217 3.054793 2.730047 2.171960 30 H 2.180336 3.484540 3.868730 3.486301 2.176805 21 22 23 24 25 21 C 0.000000 22 H 3.038811 0.000000 23 H 2.186115 3.008981 0.000000 24 H 2.175357 2.289161 1.766961 0.000000 25 H 2.895905 3.533697 4.386853 4.441234 0.000000 26 H 3.487563 4.233177 4.326647 5.032187 1.772268 27 H 2.183797 4.678061 3.822857 4.337843 2.458377 28 H 2.175609 4.208290 2.635180 3.791266 3.092045 29 H 1.106840 2.951385 3.093968 2.471867 2.660058 30 H 1.105053 3.973853 2.476858 2.511777 3.835554 26 27 28 29 30 26 H 0.000000 27 H 2.578275 0.000000 28 H 2.451812 1.770639 0.000000 29 H 3.788481 2.556635 3.088336 0.000000 30 H 4.335634 2.462830 2.557472 1.769204 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7130072 0.7098120 0.6140210 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.7242075364 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_bis_cyclohexane\bis_cyclohexene_IRC_attempt1.chk" B after Tr= 0.000076 -0.000319 -0.000033 Rot= 1.000000 -0.000083 0.000027 -0.000014 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.221211122005E-01 A.U. after 11 cycles NFock= 10 Conv=0.57D-08 -V/T= 1.0005 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.14D-03 Max=7.32D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.82D-04 Max=1.30D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.54D-04 Max=2.86D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.14D-05 Max=5.43D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.72D-06 Max=1.12D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.21D-06 Max=1.31D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=2.02D-07 Max=1.81D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 31 RMS=3.04D-08 Max=2.29D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.27D-09 Max=3.03D-08 NDo= 93 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 -0.004072536 0.000239672 -0.000653237 2 6 -0.001348049 -0.003747781 0.001669009 3 6 0.000676064 -0.003017081 -0.001001656 4 6 0.001452500 -0.000343702 -0.001115267 5 6 -0.000549857 0.002691588 -0.000828556 6 6 -0.001341746 0.002343277 0.000161294 7 1 0.000101938 -0.000375545 -0.000175558 8 1 -0.000389523 -0.000373500 0.000442688 9 1 0.000171163 -0.000528035 0.000269887 10 1 -0.000278533 0.000319866 -0.000022208 11 1 -0.000691743 -0.000046667 -0.000149162 12 1 0.000051822 -0.000188281 -0.000085599 13 1 0.000389122 0.000020723 -0.000131096 14 1 -0.000008014 0.000255177 0.000011695 15 1 0.000084708 -0.000283419 -0.000126630 16 6 0.006376787 -0.000836253 -0.004616245 17 6 0.000395713 0.002473543 0.000540782 18 6 -0.000690658 0.003437489 0.001269491 19 6 -0.003590520 0.002261248 0.003508709 20 6 -0.000644062 -0.000328253 0.001934713 21 6 0.002959165 -0.003626916 -0.000679684 22 1 -0.000198877 0.000230712 -0.000024505 23 1 0.000941992 0.000529825 -0.000414245 24 1 0.000830299 -0.000475776 -0.000920490 25 1 -0.000493383 -0.000122684 0.000331337 26 1 -0.000536786 0.000442489 0.000452500 27 1 -0.000259121 -0.000245711 0.000161723 28 1 0.000111249 0.000232450 0.000199955 29 1 0.000298220 -0.000628230 0.000041028 30 1 0.000252667 -0.000310223 -0.000050671 ------------------------------------------------------------------- Cartesian Forces: Max 0.006376787 RMS 0.001537248 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000017 at pt 26 Maximum DWI gradient std dev = 0.002307154 at pt 72 Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17516 NET REACTION COORDINATE UP TO THIS POINT = 5.95501 # 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 1.395888 -1.421912 -0.708859 2 6 0 2.682805 -0.579036 -0.926528 3 6 0 2.564600 0.930208 -0.636170 4 6 0 2.013034 1.180315 0.782264 5 6 0 0.799114 0.358122 0.854686 6 6 0 0.720660 -1.159760 0.646094 7 1 0 3.550454 1.413565 -0.753060 8 1 0 3.491043 -0.996616 -0.295868 9 1 0 3.008162 -0.712436 -1.976119 10 1 0 0.679922 -1.203501 -1.523823 11 1 0 1.656346 -2.491730 -0.800317 12 1 0 2.751085 0.885762 1.553055 13 1 0 1.799536 2.253060 0.945803 14 1 0 1.126694 -1.805884 1.433836 15 1 0 1.892269 1.403443 -1.377354 16 6 0 -2.012354 -1.377887 -0.120950 17 6 0 -0.867162 -0.942637 0.786040 18 6 0 -0.520109 0.543114 0.681908 19 6 0 -1.377902 1.630773 0.185497 20 6 0 -2.348835 1.047209 -0.861661 21 6 0 -3.024259 -0.222595 -0.321136 22 1 0 -1.136373 -1.224636 1.828124 23 1 0 -1.635456 -1.720465 -1.100628 24 1 0 -2.538754 -2.243251 0.325008 25 1 0 -1.940765 2.110786 1.010222 26 1 0 -0.759012 2.430288 -0.271247 27 1 0 -3.106798 1.802822 -1.133198 28 1 0 -1.796845 0.809798 -1.791280 29 1 0 -3.523849 0.006129 0.639746 30 1 0 -3.821024 -0.549421 -1.013474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553697 0.000000 3 C 2.627478 1.541459 0.000000 4 C 3.062010 2.542416 1.542315 0.000000 5 C 2.443222 2.756679 2.380520 1.467940 0.000000 6 C 1.536410 2.580774 3.067944 2.676700 1.534155 7 H 3.561466 2.180221 1.104177 2.185244 3.356886 8 H 2.177410 1.106957 2.164891 2.843574 3.225767 9 H 2.169961 1.106931 2.165754 3.490196 3.746925 10 H 1.106561 2.181343 2.982055 3.574606 2.847838 11 H 1.104859 2.174384 3.544225 4.014437 3.405222 12 H 3.504023 2.880734 2.197604 1.107068 2.139232 13 H 4.050464 3.508069 2.199522 1.105942 2.144746 14 H 2.193409 3.081875 3.720040 3.182377 2.263989 15 H 2.945490 2.181378 1.106947 2.174470 2.696236 16 C 3.458856 4.830283 5.151821 4.854270 3.445279 17 C 2.754237 3.958201 4.160194 3.578053 2.114985 18 C 3.076785 3.755655 3.376774 2.613983 1.343288 19 C 4.220506 4.754912 4.087695 3.472389 2.608994 20 C 4.488080 5.288316 4.919998 4.663272 3.651064 21 C 4.596345 5.750141 5.715203 5.344152 4.042025 22 H 3.589923 4.753001 4.940982 4.098338 2.683061 23 H 3.071101 4.469960 4.988212 5.027055 3.751121 24 H 4.150288 5.621444 6.085962 5.713901 4.264864 25 H 5.154459 5.688896 4.939907 4.068201 3.256218 26 H 4.435599 4.618606 3.664670 3.218160 2.826544 27 H 5.554561 6.263821 5.759622 5.501744 4.614649 28 H 4.042982 4.769058 4.513422 4.612547 3.734186 29 H 5.297344 6.427922 6.288966 5.661810 4.342592 30 H 5.298132 6.504478 6.565657 6.344517 5.065504 6 7 8 9 10 6 C 0.000000 7 H 4.072759 0.000000 8 H 2.930688 2.453880 0.000000 9 H 3.508385 2.511939 1.771208 0.000000 10 H 2.170740 3.960185 3.074585 2.422069 0.000000 11 H 2.177558 4.340646 2.419906 2.525035 1.770987 12 H 3.021484 2.497146 2.740329 3.882705 4.256985 13 H 3.591815 2.580039 3.868247 4.335040 4.393222 14 H 1.096758 4.584973 3.039233 4.045163 3.051265 15 H 3.469440 1.771841 3.079931 2.465904 2.878784 16 C 2.846981 6.255925 5.519361 5.393520 3.040857 17 C 1.608696 5.237924 4.490812 4.764520 2.792308 18 C 2.107265 4.402988 4.406377 4.592408 3.058757 19 C 3.521815 5.021630 5.553513 5.422248 3.897374 20 C 4.070115 5.911652 6.213012 5.747677 3.831126 21 C 3.979727 6.788993 6.561166 6.274473 4.016166 22 H 2.202266 5.965649 5.096696 5.649051 3.812469 23 H 2.986085 6.069317 5.239521 4.831748 2.409838 24 H 3.449758 7.184218 6.188541 6.197327 3.854755 25 H 4.232285 5.809369 6.392680 6.432783 4.926853 26 H 3.989910 4.453916 5.459601 5.193737 4.104133 27 H 5.156762 6.679448 7.215918 6.665566 4.850754 28 H 4.019673 5.480515 5.784561 5.043753 3.203011 29 H 4.401726 7.346193 7.147698 7.072924 4.880157 30 H 4.873764 7.632813 7.360793 6.898626 4.576767 11 12 13 14 15 11 H 0.000000 12 H 4.259609 0.000000 13 H 5.057911 1.773049 0.000000 14 H 2.396322 3.146079 4.143177 0.000000 15 H 3.944744 3.097233 2.475380 4.334590 0.000000 16 C 3.893783 5.533240 5.371428 3.529046 4.955848 17 C 3.359212 4.125901 4.165246 2.267222 4.218865 18 C 4.017988 3.402501 2.893840 2.965661 3.286380 19 C 5.212822 4.412911 3.325871 4.431925 3.631556 20 C 5.345028 5.645007 4.682946 5.048639 4.287168 21 C 5.223662 6.172167 5.568034 4.776729 5.285059 22 H 4.038998 4.431904 4.635992 2.369554 5.133669 23 H 3.394259 5.751190 5.637016 3.749704 4.720193 24 H 4.350513 6.267473 6.278770 3.854387 5.985848 25 H 6.115587 4.879426 3.743560 4.992900 4.570886 26 H 5.508187 4.246695 2.838801 4.940480 3.050767 27 H 6.421956 6.509358 5.347623 6.126571 5.020935 28 H 4.879202 5.645707 4.744321 5.078409 3.759430 29 H 5.928533 6.401772 5.786259 5.053862 5.946051 30 H 5.815461 7.199961 6.579010 5.661090 6.048786 16 17 18 19 20 16 C 0.000000 17 C 1.524316 0.000000 18 C 2.561566 1.529295 0.000000 19 C 3.090061 2.691458 1.471474 0.000000 20 C 2.557922 2.978214 2.445600 1.542660 0.000000 21 C 1.548782 2.529301 2.804136 2.530246 1.536479 22 H 2.142362 1.112626 2.195115 3.303017 3.723747 23 H 1.104165 2.180552 3.089535 3.598784 2.868107 24 H 1.106720 2.167572 3.459210 4.046616 3.503053 25 H 3.668176 3.244422 2.140946 1.107880 2.191270 26 H 4.011939 3.536407 2.127676 1.109443 2.188386 27 H 3.512743 4.029515 3.401828 2.181202 1.104169 28 H 2.760871 3.252370 2.796039 2.181092 1.106909 29 H 2.186042 2.824809 3.051653 2.729634 2.172264 30 H 2.180423 3.481117 3.868333 3.487066 2.177066 21 22 23 24 25 21 C 0.000000 22 H 3.031092 0.000000 23 H 2.186320 3.012062 0.000000 24 H 2.176296 2.294255 1.766831 0.000000 25 H 2.896747 3.527187 4.384904 4.448005 0.000000 26 H 3.488785 4.231812 4.322589 5.036365 1.772226 27 H 2.183706 4.670921 3.818306 4.338173 2.459416 28 H 2.175707 4.204191 2.627789 3.788167 3.092199 29 H 1.106888 2.937187 3.094521 2.475719 2.659509 30 H 1.104981 3.967108 2.481058 2.510938 3.835026 26 27 28 29 30 26 H 0.000000 27 H 2.578521 0.000000 28 H 2.452261 1.770634 0.000000 29 H 3.788242 2.558392 3.088416 0.000000 30 H 4.336529 2.461200 2.559250 1.769206 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7130902 0.7108762 0.6146155 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.8304194155 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_bis_cyclohexane\bis_cyclohexene_IRC_attempt1.chk" B after Tr= 0.000065 -0.000310 -0.000047 Rot= 1.000000 -0.000087 0.000027 -0.000013 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.212782306772E-01 A.U. after 11 cycles NFock= 10 Conv=0.56D-08 -V/T= 1.0005 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.14D-03 Max=7.32D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.82D-04 Max=1.30D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.54D-04 Max=2.84D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.14D-05 Max=5.42D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.68D-06 Max=1.11D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.21D-06 Max=1.30D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=2.01D-07 Max=1.81D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 31 RMS=3.03D-08 Max=2.29D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.25D-09 Max=2.94D-08 NDo= 93 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 -0.003817356 0.000308937 -0.000506369 2 6 -0.001192385 -0.003664252 0.001520500 3 6 0.000754490 -0.002987605 -0.001006052 4 6 0.001378881 -0.000229719 -0.001190173 5 6 -0.000495437 0.002630831 -0.000737712 6 6 -0.001067951 0.002295731 0.000330779 7 1 0.000107454 -0.000369456 -0.000167194 8 1 -0.000356953 -0.000365794 0.000400769 9 1 0.000152624 -0.000511897 0.000247811 10 1 -0.000265930 0.000329505 0.000000603 11 1 -0.000673470 -0.000036457 -0.000144940 12 1 0.000046766 -0.000154070 -0.000083960 13 1 0.000367130 0.000029000 -0.000156447 14 1 0.000014105 0.000256973 0.000028555 15 1 0.000095412 -0.000281626 -0.000131589 16 6 0.006014217 -0.000611481 -0.004435705 17 6 0.000395905 0.002239879 0.000537323 18 6 -0.000663541 0.003116680 0.001252196 19 6 -0.003505784 0.001940288 0.003454969 20 6 -0.000759646 -0.000222067 0.001875492 21 6 0.002650413 -0.003393013 -0.000852028 22 1 -0.000188355 0.000193918 -0.000028929 23 1 0.000887591 0.000526218 -0.000389620 24 1 0.000790185 -0.000428097 -0.000884380 25 1 -0.000472807 -0.000147369 0.000331716 26 1 -0.000522397 0.000407669 0.000450094 27 1 -0.000252831 -0.000216421 0.000171595 28 1 0.000086704 0.000242660 0.000188239 29 1 0.000247611 -0.000602458 0.000008894 30 1 0.000245356 -0.000296507 -0.000084438 ------------------------------------------------------------------- Cartesian Forces: Max 0.006014217 RMS 0.001459306 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 = 0.000000016 at pt 26 Maximum DWI gradient std dev = 0.002450928 at pt 71 Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17516 NET REACTION COORDINATE UP TO THIS POINT = 6.13018 # 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 1.389658 -1.421341 -0.709588 2 6 0 2.680909 -0.585128 -0.924071 3 6 0 2.565935 0.925209 -0.637871 4 6 0 2.015294 1.180014 0.780194 5 6 0 0.798315 0.362493 0.853509 6 6 0 0.719041 -1.155935 0.646768 7 1 0 3.552709 1.406230 -0.756333 8 1 0 3.484351 -1.003962 -0.288076 9 1 0 3.011126 -0.722560 -1.971538 10 1 0 0.674616 -1.196825 -1.523716 11 1 0 1.643101 -2.492602 -0.803177 12 1 0 2.752004 0.882984 1.551409 13 1 0 1.806656 2.253824 0.942437 14 1 0 1.127151 -1.800745 1.434576 15 1 0 1.894293 1.397837 -1.380058 16 6 0 -2.002499 -1.378709 -0.128261 17 6 0 -0.866467 -0.939024 0.786945 18 6 0 -0.521201 0.548114 0.684010 19 6 0 -1.383742 1.633791 0.191278 20 6 0 -2.350203 1.046923 -0.858543 21 6 0 -3.020029 -0.228126 -0.322709 22 1 0 -1.140056 -1.221083 1.827624 23 1 0 -1.617886 -1.710208 -1.108858 24 1 0 -2.523695 -2.252017 0.307915 25 1 0 -1.950175 2.107699 1.017030 26 1 0 -0.769232 2.438316 -0.262320 27 1 0 -3.111913 1.798843 -1.129671 28 1 0 -1.795247 0.814748 -1.787743 29 1 0 -3.519446 -0.005680 0.639781 30 1 0 -3.816177 -0.555263 -1.015504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553250 0.000000 3 C 2.625846 1.541508 0.000000 4 C 3.062339 2.542300 1.542414 0.000000 5 C 2.444386 2.757161 2.380198 1.467908 0.000000 6 C 1.536187 2.577263 3.064715 2.674833 1.534487 7 H 3.560356 2.180293 1.104146 2.185345 3.356734 8 H 2.177066 1.106992 2.165074 2.840612 3.222608 9 H 2.170246 1.106850 2.166104 3.490486 3.748968 10 H 1.106570 2.181504 2.977387 3.571383 2.845693 11 H 1.104804 2.174884 3.544063 4.016678 3.407321 12 H 3.503999 2.878960 2.197579 1.107132 2.138897 13 H 4.050915 3.508250 2.199795 1.105858 2.145179 14 H 2.193239 3.074915 3.714292 3.178354 2.263928 15 H 2.941420 2.181476 1.106942 2.174575 2.694797 16 C 3.441873 4.816368 5.141822 4.849228 3.440961 17 C 2.749972 3.954326 4.157745 3.576997 2.114207 18 C 3.077703 3.758147 3.379345 2.615789 1.343245 19 C 4.223405 4.763297 4.097503 3.479395 2.610771 20 C 4.483423 5.289610 4.922593 4.664841 3.648661 21 C 4.584624 5.743673 5.712486 5.343569 4.038820 22 H 3.588455 4.751426 4.941620 4.101050 2.685869 23 H 3.047652 4.447425 4.967052 5.012175 3.739652 24 H 4.127914 5.602162 6.074011 5.710018 4.262521 25 H 5.156532 5.697906 4.953002 4.079416 3.259859 26 H 4.444976 4.634933 3.681558 3.228583 2.830428 27 H 5.550694 6.267565 5.765679 5.506250 4.613674 28 H 4.038086 4.768811 4.511576 4.609549 3.729251 29 H 5.284335 6.420732 6.287353 5.662061 4.338696 30 H 5.286246 6.497798 6.562450 6.343640 5.062511 6 7 8 9 10 6 C 0.000000 7 H 4.069773 0.000000 8 H 2.923006 2.456209 0.000000 9 H 3.506706 2.510335 1.771207 0.000000 10 H 2.171323 3.955779 3.075486 2.425851 0.000000 11 H 2.177821 4.341623 2.423135 2.523809 1.770926 12 H 3.018031 2.498117 2.735069 3.880215 4.254120 13 H 3.591209 2.579329 3.865487 4.335996 4.389806 14 H 1.096802 4.579094 3.026348 4.038992 3.053031 15 H 3.465688 1.771848 3.080479 2.468451 2.870631 16 C 2.838499 6.245854 5.501954 5.381881 3.024454 17 C 1.606405 5.235555 4.482131 4.763592 2.789364 18 C 2.107931 4.405416 4.404354 4.598247 3.057587 19 C 3.523031 5.031730 5.557505 5.435535 3.897490 20 C 4.066793 5.914721 6.210764 5.754449 3.824446 21 C 3.972576 6.786754 6.550578 6.271996 4.003897 22 H 2.203386 5.966712 5.090036 5.649290 3.811181 23 H 2.975007 6.047439 5.215869 4.811176 2.385631 24 H 3.439703 7.172035 6.165182 6.178138 3.833731 25 H 4.232390 5.823968 6.396859 6.446427 4.925931 26 H 3.995002 4.470841 5.472011 5.215714 4.109752 27 H 5.153898 6.686607 7.216280 6.675164 4.844285 28 H 4.016476 5.478530 5.781943 5.049586 3.196304 29 H 4.391800 7.345611 7.135170 7.069743 4.867206 30 H 4.867459 7.629882 7.350387 6.895945 4.564767 11 12 13 14 15 11 H 0.000000 12 H 4.262432 0.000000 13 H 5.059889 1.773057 0.000000 14 H 2.398417 3.139459 4.140466 0.000000 15 H 3.940991 3.097457 2.476768 4.329157 0.000000 16 C 3.871262 5.526468 5.371345 3.523533 4.945826 17 C 3.352615 4.122796 4.167018 2.266385 4.216470 18 C 4.017696 3.402703 2.897438 2.966067 3.288923 19 C 5.213238 4.417926 3.335764 4.432428 3.642841 20 C 5.336458 5.645110 4.688242 5.045750 4.290789 21 C 5.206100 6.169542 5.572931 4.770774 5.283210 22 H 4.035324 4.433005 4.641298 2.372915 5.133736 23 H 3.367435 5.735644 5.625731 3.743325 4.697755 24 H 4.319097 6.261591 6.281494 3.847297 5.974053 25 H 6.114537 4.888351 3.760411 4.992016 4.585834 26 H 5.515962 4.255323 2.849679 4.944225 3.070228 27 H 6.413522 6.512489 5.356580 6.123893 5.028479 28 H 4.871363 5.641993 4.743261 5.075880 3.757514 29 H 5.909213 6.399365 5.793472 5.044286 5.946275 30 H 5.796730 7.197125 6.583369 5.656024 6.046236 16 17 18 19 20 16 C 0.000000 17 C 1.523645 0.000000 18 C 2.562553 1.530158 0.000000 19 C 3.091945 2.691054 1.471549 0.000000 20 C 2.556931 2.975414 2.444080 1.542914 0.000000 21 C 1.548230 2.524785 2.803600 2.531472 1.536728 22 H 2.143395 1.112394 2.195654 3.299593 3.718037 23 H 1.104260 2.180236 3.084982 3.595485 2.863690 24 H 1.106599 2.167909 3.462971 4.051247 3.503388 25 H 3.670078 3.241895 2.141302 1.107836 2.191584 26 H 4.013552 3.537914 2.128362 1.109340 2.188819 27 H 3.511475 4.026334 3.400816 2.181450 1.104127 28 H 2.758276 3.250749 2.793537 2.180985 1.106931 29 H 2.185457 2.816218 3.049281 2.729515 2.172574 30 H 2.180525 3.478058 3.868159 3.487839 2.177318 21 22 23 24 25 21 C 0.000000 22 H 3.023937 0.000000 23 H 2.186459 3.015045 0.000000 24 H 2.177193 2.299304 1.766718 0.000000 25 H 2.897511 3.520532 4.382492 4.454088 0.000000 26 H 3.489936 4.230435 4.318229 5.040093 1.772194 27 H 2.183629 4.664094 3.813921 4.338447 2.460356 28 H 2.175776 4.200567 2.620638 3.785164 3.092326 29 H 1.106927 2.923981 3.095010 2.479452 2.659192 30 H 1.104914 3.960848 2.484974 2.510163 3.834648 26 27 28 29 30 26 H 0.000000 27 H 2.578639 0.000000 28 H 2.452672 1.770624 0.000000 29 H 3.788217 2.559952 3.088501 0.000000 30 H 4.337359 2.459846 2.560750 1.769198 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7132421 0.7118486 0.6151569 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.9304057267 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_bis_cyclohexane\bis_cyclohexene_IRC_attempt1.chk" B after Tr= 0.000055 -0.000301 -0.000059 Rot= 1.000000 -0.000090 0.000026 -0.000013 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.204758004870E-01 A.U. after 11 cycles NFock= 10 Conv=0.51D-08 -V/T= 1.0005 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.13D-03 Max=7.32D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.81D-04 Max=1.30D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.53D-04 Max=2.82D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.14D-05 Max=5.40D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.64D-06 Max=1.10D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.20D-06 Max=1.30D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=2.00D-07 Max=1.81D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 30 RMS=3.02D-08 Max=2.29D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.24D-09 Max=2.88D-08 NDo= 93 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 -0.003565228 0.000353861 -0.000371194 2 6 -0.001051037 -0.003568942 0.001392331 3 6 0.000829842 -0.002940815 -0.001008273 4 6 0.001299790 -0.000126548 -0.001263718 5 6 -0.000446622 0.002556008 -0.000662523 6 6 -0.000849940 0.002232268 0.000459988 7 1 0.000113357 -0.000362841 -0.000157723 8 1 -0.000326673 -0.000356369 0.000363613 9 1 0.000135910 -0.000495501 0.000228032 10 1 -0.000251018 0.000330903 0.000018720 11 1 -0.000650144 -0.000027763 -0.000136573 12 1 0.000041627 -0.000121514 -0.000082648 13 1 0.000343733 0.000036075 -0.000179770 14 1 0.000029825 0.000255362 0.000041729 15 1 0.000106970 -0.000277553 -0.000136599 16 6 0.005672169 -0.000416376 -0.004246438 17 6 0.000393023 0.002031108 0.000527239 18 6 -0.000637253 0.002830489 0.001235427 19 6 -0.003418442 0.001657986 0.003402395 20 6 -0.000860054 -0.000120010 0.001821463 21 6 0.002383767 -0.003175899 -0.001004620 22 1 -0.000178072 0.000162060 -0.000032589 23 1 0.000835478 0.000517922 -0.000364716 24 1 0.000751079 -0.000383586 -0.000845906 25 1 -0.000452985 -0.000168397 0.000331197 26 1 -0.000508078 0.000376092 0.000447407 27 1 -0.000247756 -0.000189849 0.000181555 28 1 0.000063962 0.000252991 0.000177289 29 1 0.000202837 -0.000577908 -0.000020237 30 1 0.000239932 -0.000283255 -0.000114860 ------------------------------------------------------------------- Cartesian Forces: Max 0.005672169 RMS 0.001387811 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 = 0.000000015 at pt 26 Maximum DWI gradient std dev = 0.002579651 at pt 71 Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17517 NET REACTION COORDINATE UP TO THIS POINT = 6.30535 # 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 1.383566 -1.420683 -0.710125 2 6 0 2.679161 -0.591343 -0.921705 3 6 0 2.567465 0.920060 -0.639658 4 6 0 2.017522 1.179870 0.777895 5 6 0 0.797558 0.366936 0.852391 6 6 0 0.717689 -1.152046 0.647672 7 1 0 3.555201 1.398678 -0.759558 8 1 0 3.477933 -1.011450 -0.280642 9 1 0 3.013904 -0.732834 -1.967113 10 1 0 0.669373 -1.189862 -1.523274 11 1 0 1.629744 -2.493374 -0.805969 12 1 0 2.752855 0.880737 1.549704 13 1 0 1.813623 2.254765 0.938437 14 1 0 1.127909 -1.795416 1.435599 15 1 0 1.896663 1.392062 -1.383002 16 6 0 -1.992749 -1.379251 -0.135592 17 6 0 -0.865747 -0.935581 0.787875 18 6 0 -0.522300 0.552882 0.686183 19 6 0 -1.389714 1.636491 0.197251 20 6 0 -2.351802 1.046800 -0.855361 21 6 0 -3.016030 -0.233559 -0.324613 22 1 0 -1.143709 -1.217976 1.827031 23 1 0 -1.600517 -1.699657 -1.116972 24 1 0 -2.508703 -2.260315 0.290799 25 1 0 -1.959645 2.104060 1.024164 26 1 0 -0.779648 2.446118 -0.253020 27 1 0 -3.117176 1.795198 -1.125761 28 1 0 -1.794023 0.820156 -1.784262 29 1 0 -3.515717 -0.017565 0.639242 30 1 0 -3.811193 -0.561119 -1.018242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552784 0.000000 3 C 2.624054 1.541546 0.000000 4 C 3.062512 2.542362 1.542529 0.000000 5 C 2.445495 2.757924 2.380069 1.467898 0.000000 6 C 1.535959 2.573850 3.061455 2.672893 1.534795 7 H 3.559107 2.180349 1.104117 2.185428 3.356705 8 H 2.176764 1.107018 2.165312 2.838167 3.219958 9 H 2.170520 1.106775 2.166450 3.490886 3.751172 10 H 1.106599 2.181595 2.972423 3.567704 2.843209 11 H 1.104742 2.175406 3.543798 4.018920 3.409408 12 H 3.504042 2.877553 2.197549 1.107197 2.138556 13 H 4.051126 3.508506 2.200023 1.105779 2.145621 14 H 2.193152 3.068071 3.708479 3.174321 2.263853 15 H 2.937272 2.181512 1.106943 2.174651 2.693678 16 C 3.425099 4.802656 5.131906 4.844154 3.436727 17 C 2.745675 3.950637 4.155501 3.576097 2.113597 18 C 3.078467 3.760838 3.382206 2.617675 1.343215 19 C 4.226195 4.771902 4.107670 3.486389 2.612496 20 C 4.479122 5.291361 4.925625 4.666500 3.646519 21 C 4.573218 5.737571 5.710122 5.343215 4.036011 22 H 3.586833 4.750006 4.942526 4.104112 2.688938 23 H 3.024583 4.425170 4.945990 4.997240 3.728265 24 H 4.105677 5.582971 6.062014 5.706037 4.260187 25 H 5.158355 5.707024 4.966375 4.090554 3.263322 26 H 4.454277 4.651523 3.698852 3.238877 2.834168 27 H 5.547191 6.271741 5.772115 5.510686 4.612826 28 H 4.033881 4.769245 4.510285 4.606725 3.724733 29 H 5.271860 6.414225 6.286480 5.663022 4.335622 30 H 5.274400 6.491141 6.559305 6.342797 5.059757 6 7 8 9 10 6 C 0.000000 7 H 4.066689 0.000000 8 H 2.915559 2.458465 0.000000 9 H 3.505059 2.508892 1.771195 0.000000 10 H 2.171813 3.951177 3.076357 2.429546 0.000000 11 H 2.178090 4.342535 2.426493 2.522628 1.770870 12 H 3.014592 2.498943 2.730619 3.878113 4.251055 13 H 3.590539 2.578598 3.863191 4.336894 4.385748 14 H 1.096829 4.573041 3.013752 4.032928 3.054813 15 H 3.462095 1.771856 3.080988 2.470749 2.862210 16 C 2.830477 6.235861 5.484950 5.370186 3.008060 17 C 1.604301 5.233363 4.473817 4.762641 2.786155 18 C 2.108515 4.408123 4.402699 4.604105 3.055968 19 C 3.524197 5.042243 5.561831 5.448856 3.897219 20 C 4.063964 5.918250 6.209067 5.761414 3.817887 21 C 3.966058 6.784869 6.540535 6.269544 3.991678 22 H 2.204549 5.968005 5.083750 5.649481 3.809541 23 H 2.964444 6.025683 5.192662 4.790654 2.361647 24 H 3.430048 7.159777 6.142151 6.158778 3.812728 25 H 4.232267 5.838900 6.401264 6.460023 4.924540 26 H 4.000006 4.488276 5.484755 5.237832 4.115040 27 H 5.151457 6.694173 7.217131 6.684981 4.838032 28 H 4.014048 5.477125 5.780067 5.055826 3.190079 29 H 4.382790 7.345765 7.123563 7.066870 4.854455 30 H 4.861608 7.627023 7.340178 6.892879 4.552565 11 12 13 14 15 11 H 0.000000 12 H 4.265583 0.000000 13 H 5.061777 1.773064 0.000000 14 H 2.400752 3.132932 4.137794 0.000000 15 H 3.937109 3.097626 2.477949 4.323831 0.000000 16 C 3.848782 5.519830 5.371040 3.518570 4.935963 17 C 3.345823 4.119911 4.168932 2.265729 4.214444 18 C 4.017149 3.402910 2.901133 2.966365 3.291980 19 C 5.213383 4.422801 3.345592 4.432823 3.654753 20 C 5.328037 5.645302 4.693363 5.043320 4.295005 21 C 5.188610 6.167232 5.577866 4.765498 5.281797 22 H 4.031299 4.434492 4.647079 2.376322 5.134246 23 H 3.340853 5.720266 5.614135 3.737526 4.675443 24 H 4.287652 6.255801 6.283938 3.840787 5.962275 25 H 6.113059 4.896975 3.777249 4.990810 4.601359 26 H 5.523540 4.263661 2.860286 4.947809 3.090394 27 H 6.405261 6.515491 5.365156 6.121587 5.036594 28 H 4.864022 5.638536 4.741972 5.074092 3.756228 29 H 5.890164 6.397725 5.801281 5.035693 5.947301 30 H 5.777755 7.194443 6.587590 5.651509 6.043806 16 17 18 19 20 16 C 0.000000 17 C 1.523078 0.000000 18 C 2.563332 1.530953 0.000000 19 C 3.093403 2.690526 1.471622 0.000000 20 C 2.555917 2.972947 2.442824 1.543160 0.000000 21 C 1.547722 2.520750 2.803370 2.532653 1.536948 22 H 2.144473 1.112141 2.196275 3.296163 3.712671 23 H 1.104360 2.179940 3.080236 3.591866 2.859352 24 H 1.106477 2.168251 3.466440 4.055366 3.503614 25 H 3.671455 3.239114 2.141575 1.107803 2.191848 26 H 4.014829 3.539316 2.129007 1.109243 2.189195 27 H 3.510257 4.023443 3.399982 2.181668 1.104090 28 H 2.755903 3.249645 2.791382 2.180886 1.106952 29 H 2.184946 2.808414 3.047648 2.729679 2.172881 30 H 2.180631 3.475332 3.868188 3.488621 2.177557 21 22 23 24 25 21 C 0.000000 22 H 3.017322 0.000000 23 H 2.186538 3.017920 0.000000 24 H 2.178039 2.304276 1.766623 0.000000 25 H 2.898208 3.513726 4.379691 4.459491 0.000000 26 H 3.491017 4.229035 4.313663 5.043400 1.772173 27 H 2.183558 4.657551 3.809770 4.338672 2.461189 28 H 2.175820 4.197419 2.613843 3.782321 3.092425 29 H 1.106959 2.911744 3.095434 2.483026 2.659101 30 H 1.104854 3.955061 2.488594 2.509449 3.834427 26 27 28 29 30 26 H 0.000000 27 H 2.578646 0.000000 28 H 2.453041 1.770612 0.000000 29 H 3.788396 2.561286 3.088589 0.000000 30 H 4.338123 2.458750 2.561969 1.769184 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7134504 0.7127324 0.6156436 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.0239355941 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_bis_cyclohexane\bis_cyclohexene_IRC_attempt1.chk" B after Tr= 0.000047 -0.000293 -0.000069 Rot= 1.000000 -0.000092 0.000026 -0.000013 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.197110153920E-01 A.U. after 11 cycles NFock= 10 Conv=0.50D-08 -V/T= 1.0005 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.12D-03 Max=7.32D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.80D-04 Max=1.30D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.53D-04 Max=2.81D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.14D-05 Max=5.38D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.60D-06 Max=1.10D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.20D-06 Max=1.29D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=1.99D-07 Max=1.82D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 31 RMS=3.00D-08 Max=2.29D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.23D-09 Max=2.92D-08 NDo= 93 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 -0.003316440 0.000376032 -0.000248469 2 6 -0.000922209 -0.003464511 0.001281604 3 6 0.000899439 -0.002880079 -0.001007339 4 6 0.001215828 -0.000033426 -0.001333450 5 6 -0.000403784 0.002470280 -0.000604056 6 6 -0.000675576 0.002157345 0.000555371 7 1 0.000119226 -0.000355706 -0.000147377 8 1 -0.000298597 -0.000345481 0.000330831 9 1 0.000121163 -0.000478874 0.000210401 10 1 -0.000234521 0.000325389 0.000032754 11 1 -0.000622745 -0.000020746 -0.000125173 12 1 0.000036284 -0.000090880 -0.000081498 13 1 0.000319397 0.000042053 -0.000200833 14 1 0.000040661 0.000251367 0.000051944 15 1 0.000118776 -0.000271718 -0.000141394 16 6 0.005347807 -0.000249125 -0.004052197 17 6 0.000385696 0.001845550 0.000512987 18 6 -0.000612295 0.002575199 0.001216677 19 6 -0.003328358 0.001412155 0.003351109 20 6 -0.000944850 -0.000023312 0.001773432 21 6 0.002152943 -0.002973765 -0.001138227 22 1 -0.000168170 0.000134763 -0.000035492 23 1 0.000785812 0.000505979 -0.000339978 24 1 0.000712959 -0.000342469 -0.000806132 25 1 -0.000433750 -0.000186022 0.000329936 26 1 -0.000493838 0.000347590 0.000444453 27 1 -0.000243390 -0.000165923 0.000191239 28 1 0.000043270 0.000262943 0.000167400 29 1 0.000163379 -0.000554494 -0.000046491 30 1 0.000235885 -0.000270114 -0.000142035 ------------------------------------------------------------------- Cartesian Forces: Max 0.005347807 RMS 0.001321647 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 = 0.000000014 at pt 17 Maximum DWI gradient std dev = 0.002695258 at pt 71 Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17517 NET REACTION COORDINATE UP TO THIS POINT = 6.48052 # 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 1.377636 -1.419970 -0.710471 2 6 0 2.677557 -0.597658 -0.919416 3 6 0 2.569191 0.914784 -0.641525 4 6 0 2.019698 1.179884 0.775361 5 6 0 0.796838 0.371427 0.851313 6 6 0 0.716562 -1.148115 0.648771 7 1 0 3.557939 1.390926 -0.762705 8 1 0 3.471792 -1.019042 -0.273537 9 1 0 3.016510 -0.743236 -1.962830 10 1 0 0.664249 -1.182746 -1.522546 11 1 0 1.616385 -2.494062 -0.808622 12 1 0 2.753621 0.879035 1.547940 13 1 0 1.820383 2.255873 0.933806 14 1 0 1.128900 -1.789939 1.436872 15 1 0 1.899404 1.386154 -1.386192 16 6 0 -1.983114 -1.379535 -0.142914 17 6 0 -0.865010 -0.932296 0.788820 18 6 0 -0.523407 0.557432 0.688424 19 6 0 -1.395805 1.638897 0.203418 20 6 0 -2.353621 1.046845 -0.852108 21 6 0 -3.012237 -0.238893 -0.326839 22 1 0 -1.147325 -1.215277 1.826353 23 1 0 -1.583376 -1.688883 -1.124932 24 1 0 -2.493808 -2.268142 0.273730 25 1 0 -1.969163 2.099894 1.031620 26 1 0 -0.790248 2.453710 -0.243344 27 1 0 -3.122600 1.791877 -1.121452 28 1 0 -1.793165 0.826039 -1.780828 29 1 0 -3.512633 -0.029518 0.638138 30 1 0 -3.806051 -0.566973 -1.021681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552304 0.000000 3 C 2.622143 1.541574 0.000000 4 C 3.062545 2.542579 1.542656 0.000000 5 C 2.446549 2.758933 2.380134 1.467909 0.000000 6 C 1.535729 2.570547 3.058210 2.670912 1.535082 7 H 3.557750 2.180389 1.104092 2.185491 3.356801 8 H 2.176498 1.107038 2.165592 2.836202 3.217774 9 H 2.170779 1.106705 2.166788 3.491378 3.753508 10 H 1.106645 2.181629 2.967261 3.563656 2.840465 11 H 1.104675 2.175938 3.543443 4.021137 3.411461 12 H 3.504165 2.876500 2.197510 1.107263 2.138213 13 H 4.051110 3.508821 2.200205 1.105705 2.146063 14 H 2.193132 3.061366 3.702661 3.170326 2.263768 15 H 2.933117 2.181494 1.106948 2.174703 2.692908 16 C 3.408577 4.789169 5.122108 4.839045 3.432563 17 C 2.741380 3.947130 4.153472 3.575336 2.113135 18 C 3.079122 3.763716 3.385355 2.619616 1.343197 19 C 4.228929 4.780713 4.118187 3.493347 2.614179 20 C 4.475212 5.293551 4.929084 4.668220 3.644616 21 C 4.562138 5.731807 5.708093 5.343045 4.033557 22 H 3.585081 4.748729 4.943691 4.107483 2.692231 23 H 3.001947 4.403244 4.925097 4.982277 3.716967 24 H 4.083641 5.563913 6.050014 5.701951 4.257849 25 H 5.159980 5.716235 4.980016 4.101597 3.266630 26 H 4.463556 4.668362 3.716541 3.249029 2.837784 27 H 5.544095 6.276346 5.778936 5.515039 4.612100 28 H 4.030410 4.770357 4.509550 4.604045 3.720612 29 H 5.259928 6.408371 6.286321 5.664642 4.333329 30 H 5.262611 6.484487 6.556206 6.341941 5.057202 6 7 8 9 10 6 C 0.000000 7 H 4.063547 0.000000 8 H 2.908368 2.460620 0.000000 9 H 3.503448 2.507607 1.771175 0.000000 10 H 2.172223 3.946466 3.077194 2.433137 0.000000 11 H 2.178359 4.343371 2.429925 2.521495 1.770819 12 H 3.011221 2.499607 2.726947 3.876387 4.247858 13 H 3.589819 2.577865 3.861334 4.337727 4.381143 14 H 1.096843 4.566866 3.001487 4.026988 3.056590 15 H 3.458715 1.771863 3.081457 2.472800 2.853673 16 C 2.822866 6.225983 5.468365 5.358471 2.991762 17 C 1.602362 5.231354 4.465868 4.761672 2.782763 18 C 2.109025 4.411108 4.401392 4.609979 3.054036 19 C 3.525318 5.053164 5.566474 5.462208 3.896722 20 C 4.061590 5.922241 6.207904 5.768571 3.811575 21 C 3.960106 6.783325 6.531011 6.267106 3.979588 22 H 2.205739 5.969508 5.077823 5.649625 3.807622 23 H 2.954347 6.004128 5.169940 4.770249 2.337967 24 H 3.420758 7.147490 6.119488 6.139311 3.791835 25 H 4.231933 5.854152 6.405871 6.473566 4.922839 26 H 4.004933 4.506216 5.497809 5.260087 4.120162 27 H 5.149408 6.702168 7.218464 6.695027 4.832130 28 H 4.012351 5.476312 5.778929 5.062482 3.184463 29 H 4.374639 7.346633 7.112841 7.064286 4.841986 30 H 4.856147 7.624224 7.330149 6.889425 4.540223 11 12 13 14 15 11 H 0.000000 12 H 4.269013 0.000000 13 H 5.063551 1.773070 0.000000 14 H 2.403263 3.126575 4.135193 0.000000 15 H 3.933162 3.097739 2.478921 4.318673 0.000000 16 C 3.826451 5.513328 5.370485 3.514084 4.926330 17 C 3.338900 4.117241 4.170944 2.265216 4.212823 18 C 4.016400 3.403103 2.904869 2.966554 3.295577 19 C 5.213335 4.427513 3.355293 4.433110 3.667308 20 C 5.319855 5.645557 4.698249 5.041302 4.299838 21 C 5.171270 6.165198 5.582767 4.760823 5.280835 22 H 4.026968 4.436332 4.653259 2.379734 5.135217 23 H 3.314639 5.705084 5.602239 3.732224 4.653372 24 H 4.256314 6.250107 6.286068 3.834787 5.950591 25 H 6.111225 4.905280 3.794015 4.989291 4.617472 26 H 5.530992 4.271687 2.870577 4.951244 3.111271 27 H 6.397273 6.518351 5.373309 6.119614 5.045317 28 H 4.857291 5.635314 4.740400 5.073007 3.755600 29 H 5.871449 6.396808 5.809603 5.028010 5.949134 30 H 5.758635 7.191884 6.591597 5.647466 6.041506 16 17 18 19 20 16 C 0.000000 17 C 1.522599 0.000000 18 C 2.563924 1.531685 0.000000 19 C 3.094481 2.689883 1.471691 0.000000 20 C 2.554908 2.970792 2.441813 1.543397 0.000000 21 C 1.547251 2.517158 2.803420 2.533795 1.537141 22 H 2.145585 1.111870 2.196965 3.292715 3.707627 23 H 1.104466 2.179661 3.075342 3.588011 2.855157 24 H 1.106356 2.168590 3.469628 4.059004 3.503756 25 H 3.672350 3.236090 2.141771 1.107779 2.192066 26 H 4.015817 3.540620 2.129617 1.109151 2.189520 27 H 3.509105 4.020816 3.399310 2.181858 1.104059 28 H 2.753797 3.249046 2.789559 2.180795 1.106972 29 H 2.184495 2.801360 3.046721 2.730119 2.173177 30 H 2.180731 3.472909 3.868397 3.489415 2.177778 21 22 23 24 25 21 C 0.000000 22 H 3.011221 0.000000 23 H 2.186565 3.020683 0.000000 24 H 2.178831 2.309151 1.766545 0.000000 25 H 2.898851 3.506762 4.376572 4.464235 0.000000 26 H 3.492036 4.227602 4.308983 5.046323 1.772162 27 H 2.183487 4.651262 3.805905 4.338856 2.461912 28 H 2.175844 4.194739 2.607498 3.779691 3.092499 29 H 1.106985 2.900441 3.095794 2.486410 2.659234 30 H 1.104800 3.949736 2.491912 2.508794 3.834369 26 27 28 29 30 26 H 0.000000 27 H 2.578558 0.000000 28 H 2.453368 1.770598 0.000000 29 H 3.788775 2.562375 3.088680 0.000000 30 H 4.338825 2.457893 2.562908 1.769167 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7137028 0.7135317 0.6160746 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.1108240334 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_bis_cyclohexane\bis_cyclohexene_IRC_attempt1.chk" B after Tr= 0.000039 -0.000284 -0.000077 Rot= 1.000000 -0.000093 0.000026 -0.000013 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.189814870340E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 1.0004 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.12D-03 Max=7.32D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.80D-04 Max=1.30D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.52D-04 Max=2.79D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.14D-05 Max=5.37D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.57D-06 Max=1.09D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.19D-06 Max=1.29D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=1.99D-07 Max=1.82D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 31 RMS=2.99D-08 Max=2.29D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.22D-09 Max=2.95D-08 NDo= 93 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 -0.003071576 0.000377819 -0.000138000 2 6 -0.000804205 -0.003353285 0.001185985 3 6 0.000961426 -0.002808390 -0.001002774 4 6 0.001127961 0.000050432 -0.001397692 5 6 -0.000367023 0.002376617 -0.000562101 6 6 -0.000535766 0.002074498 0.000622462 7 1 0.000124715 -0.000348036 -0.000136434 8 1 -0.000272567 -0.000333395 0.000301985 9 1 0.000108362 -0.000462069 0.000194741 10 1 -0.000217019 0.000314221 0.000043275 11 1 -0.000592173 -0.000015446 -0.000111614 12 1 0.000030696 -0.000062330 -0.000080409 13 1 0.000294565 0.000047041 -0.000219529 14 1 0.000047759 0.000245763 0.000059792 15 1 0.000130310 -0.000264620 -0.000145775 16 6 0.005039263 -0.000107085 -0.003856057 17 6 0.000373941 0.001680774 0.000495782 18 6 -0.000589029 0.002347210 0.001194384 19 6 -0.003235788 0.001199748 0.003300993 20 6 -0.001014329 0.000067175 0.001731483 21 6 0.001952461 -0.002784689 -0.001253463 22 1 -0.000158688 0.000111535 -0.000037707 23 1 0.000738597 0.000491289 -0.000315754 24 1 0.000675868 -0.000304765 -0.000765847 25 1 -0.000414999 -0.000200551 0.000328040 26 1 -0.000479696 0.000321914 0.000441236 27 1 -0.000239337 -0.000144511 0.000200315 28 1 0.000024739 0.000272109 0.000158740 29 1 0.000128721 -0.000532100 -0.000070003 30 1 0.000232812 -0.000256874 -0.000166056 ------------------------------------------------------------------- Cartesian Forces: Max 0.005039263 RMS 0.001259940 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 = 0.000000013 at pt 17 Maximum DWI gradient std dev = 0.002800443 at pt 71 Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17517 NET REACTION COORDINATE UP TO THIS POINT = 6.65569 # 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 1.371896 -1.419237 -0.710630 2 6 0 2.676099 -0.604054 -0.917190 3 6 0 2.571112 0.909405 -0.643470 4 6 0 2.021803 1.180053 0.772589 5 6 0 0.796150 0.375946 0.850250 6 6 0 0.715625 -1.144163 0.650028 7 1 0 3.560930 1.382987 -0.765745 8 1 0 3.465928 -1.026700 -0.266727 9 1 0 3.018965 -0.753743 -1.958674 10 1 0 0.659291 -1.175602 -1.521578 11 1 0 1.603125 -2.494689 -0.811071 12 1 0 2.754288 0.877888 1.546114 13 1 0 1.826889 2.257142 0.928549 14 1 0 1.130069 -1.784344 1.438367 15 1 0 1.902533 1.380142 -1.389634 16 6 0 -1.973606 -1.379580 -0.150205 17 6 0 -0.864266 -0.929156 0.789775 18 6 0 -0.524523 0.561779 0.690725 19 6 0 -1.402005 1.641034 0.209782 20 6 0 -2.355648 1.047063 -0.848776 21 6 0 -3.008626 -0.244125 -0.329377 22 1 0 -1.150901 -1.212945 1.825597 23 1 0 -1.566481 -1.677951 -1.132710 24 1 0 -2.479036 -2.275501 0.256767 25 1 0 -1.978715 2.095232 1.039393 26 1 0 -0.801023 2.461113 -0.233290 27 1 0 -3.128187 1.788867 -1.116736 28 1 0 -1.792662 0.832402 -1.777430 29 1 0 -3.510161 -0.041532 0.636480 30 1 0 -3.800735 -0.572804 -1.025809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551817 0.000000 3 C 2.620153 1.541591 0.000000 4 C 3.062455 2.542930 1.542794 0.000000 5 C 2.447552 2.760154 2.380392 1.467940 0.000000 6 C 1.535496 2.567362 3.055014 2.668915 1.535351 7 H 3.556314 2.180412 1.104070 2.185535 3.357020 8 H 2.176259 1.107051 2.165902 2.834684 3.216017 9 H 2.171021 1.106641 2.167117 3.491947 3.755950 10 H 1.106707 2.181620 2.961990 3.559319 2.837534 11 H 1.104605 2.176472 3.543013 4.023307 3.413464 12 H 3.504381 2.875784 2.197459 1.107330 2.137868 13 H 4.050887 3.509181 2.200342 1.105638 2.146497 14 H 2.193165 3.054822 3.696881 3.166402 2.263677 15 H 2.929018 2.181431 1.106956 2.174734 2.692503 16 C 3.392348 4.775925 5.112457 4.833897 3.428458 17 C 2.737118 3.943806 4.151665 3.574697 2.112801 18 C 3.079712 3.766768 3.388787 2.621592 1.343190 19 C 4.231660 4.789720 4.129041 3.500246 2.615824 20 C 4.471723 5.296163 4.932957 4.669967 3.642927 21 C 4.551397 5.726358 5.706379 5.343018 4.031418 22 H 3.583226 4.747584 4.945103 4.111122 2.695716 23 H 2.979789 4.381688 4.904431 4.967307 3.705759 24 H 4.061862 5.545027 6.038050 5.697761 4.255495 25 H 5.161460 5.725526 4.993910 4.112528 3.269801 26 H 4.472867 4.685439 3.734613 3.259026 2.841292 27 H 5.541443 6.281371 5.786142 5.519293 4.611485 28 H 4.027700 4.772132 4.509359 4.601478 3.716853 29 H 5.248548 6.403135 6.286846 5.666871 4.331778 30 H 5.250895 6.477820 6.553133 6.341032 5.054807 6 7 8 9 10 6 C 0.000000 7 H 4.060377 0.000000 8 H 2.901448 2.462648 0.000000 9 H 3.501875 2.506476 1.771149 0.000000 10 H 2.172564 3.941722 3.077992 2.436612 0.000000 11 H 2.178620 4.344125 2.433379 2.520414 1.770772 12 H 3.007957 2.500098 2.724019 3.875025 4.244593 13 H 3.589060 2.577145 3.859890 4.338494 4.376087 14 H 1.096847 4.560612 2.989583 4.021188 3.058345 15 H 3.455588 1.771870 3.081884 2.474610 2.845152 16 C 2.815627 6.216249 5.452213 5.346774 2.975637 17 C 1.600567 5.229532 4.458283 4.760696 2.779265 18 C 2.109470 4.414365 4.400418 4.615866 3.051916 19 C 3.526400 5.064481 5.571412 5.475595 3.896151 20 C 4.059631 5.926688 6.207255 5.775919 3.805622 21 C 3.954662 6.782107 6.521978 6.264677 3.967696 22 H 2.206947 5.971203 5.072239 5.649722 3.805492 23 H 2.944672 5.982838 5.147736 4.750020 2.314656 24 H 3.411809 7.135212 6.097224 6.119799 3.771125 25 H 4.231401 5.869709 6.410658 6.487054 4.920976 26 H 4.009799 4.524654 5.511154 5.282476 4.125275 27 H 5.147719 6.710604 7.220268 6.705311 4.826692 28 H 4.011342 5.476093 5.778516 5.069562 3.179562 29 H 4.367293 7.348185 7.102968 7.061979 4.829872 30 H 4.851019 7.621474 7.320287 6.885585 4.527801 11 12 13 14 15 11 H 0.000000 12 H 4.272677 0.000000 13 H 5.065199 1.773076 0.000000 14 H 2.405897 3.120445 4.132684 0.000000 15 H 3.929211 3.097800 2.479682 4.313729 0.000000 16 C 3.804368 5.506963 5.369657 3.510013 4.916981 17 C 3.331909 4.114777 4.173016 2.264815 4.211634 18 C 4.015504 3.403266 2.908600 2.966637 3.299729 19 C 5.213171 4.432037 3.364813 4.433287 3.680512 20 C 5.311997 5.645845 4.702849 5.039654 4.305296 21 C 5.154156 6.163405 5.587568 4.756678 5.280329 22 H 4.022381 4.438490 4.659767 2.383121 5.136660 23 H 3.288908 5.690119 5.590054 3.727350 4.631631 24 H 4.225206 6.244514 6.287856 3.829237 5.939067 25 H 6.109106 4.913249 3.810659 4.987467 4.634178 26 H 5.538387 4.279383 2.880519 4.954539 3.132865 27 H 6.389647 6.521055 5.381008 6.117934 5.054668 28 H 4.851263 5.632297 4.738497 5.072579 3.755646 29 H 5.853126 6.396569 5.818359 5.021170 5.951769 30 H 5.739465 7.189410 6.595321 5.643830 6.039341 16 17 18 19 20 16 C 0.000000 17 C 1.522196 0.000000 18 C 2.564348 1.532359 0.000000 19 C 3.095227 2.689132 1.471758 0.000000 20 C 2.553930 2.968924 2.441020 1.543626 0.000000 21 C 1.546812 2.513971 2.803722 2.534906 1.537311 22 H 2.146720 1.111586 2.197711 3.289242 3.702881 23 H 1.104577 2.179392 3.070339 3.583993 2.851159 24 H 1.106237 2.168922 3.472549 4.062198 3.503838 25 H 3.672805 3.232836 2.141897 1.107765 2.192240 26 H 4.016563 3.541834 2.130193 1.109064 2.189799 27 H 3.508033 4.018429 3.398782 2.182019 1.104034 28 H 2.751993 3.248930 2.788045 2.180713 1.106992 29 H 2.184090 2.795020 3.046467 2.730828 2.173459 30 H 2.180819 3.470761 3.868763 3.490225 2.177978 21 22 23 24 25 21 C 0.000000 22 H 3.005607 0.000000 23 H 2.186546 3.023329 0.000000 24 H 2.179568 2.313914 1.766485 0.000000 25 H 2.899456 3.499633 4.373201 4.468348 0.000000 26 H 3.493002 4.226125 4.304270 5.048900 1.772159 27 H 2.183411 4.645198 3.802369 4.339008 2.462526 28 H 2.175853 4.192506 2.601671 3.777317 3.092547 29 H 1.107005 2.890038 3.096094 2.489582 2.659592 30 H 1.104754 3.944860 2.494929 2.508199 3.834480 26 27 28 29 30 26 H 0.000000 27 H 2.578388 0.000000 28 H 2.453653 1.770584 0.000000 29 H 3.789348 2.563207 3.088773 0.000000 30 H 4.339471 2.457250 2.563571 1.769149 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7139879 0.7142506 0.6164492 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.1909452787 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_bis_cyclohexane\bis_cyclohexene_IRC_attempt1.chk" B after Tr= 0.000032 -0.000276 -0.000083 Rot= 1.000000 -0.000094 0.000027 -0.000013 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.182851524996E-01 A.U. after 11 cycles NFock= 10 Conv=0.44D-08 -V/T= 1.0004 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.12D-03 Max=7.32D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.79D-04 Max=1.30D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.52D-04 Max=2.78D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.14D-05 Max=5.36D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.53D-06 Max=1.09D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.18D-06 Max=1.28D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=1.98D-07 Max=1.82D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 31 RMS=2.98D-08 Max=2.29D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.21D-09 Max=2.99D-08 NDo= 93 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 -0.002831363 0.000361963 -0.000039096 2 6 -0.000695493 -0.003237256 0.001103558 3 6 0.001014609 -0.002728343 -0.000994498 4 6 0.001037355 0.000125770 -0.001455380 5 6 -0.000336174 0.002277633 -0.000535485 6 6 -0.000423484 0.001986533 0.000666042 7 1 0.000129552 -0.000339814 -0.000125184 8 1 -0.000248399 -0.000320358 0.000276642 9 1 0.000097414 -0.000445157 0.000180875 10 1 -0.000198976 0.000298547 0.000050800 11 1 -0.000559235 -0.000011813 -0.000096585 12 1 0.000024872 -0.000035946 -0.000079327 13 1 0.000269640 0.000051143 -0.000235851 14 1 0.000051999 0.000239128 0.000065747 15 1 0.000141158 -0.000256697 -0.000149602 16 6 0.004745209 0.000012665 -0.003660575 17 6 0.000358465 0.001534181 0.000476155 18 6 -0.000567651 0.002143177 0.001167781 19 6 -0.003141239 0.001017270 0.003251747 20 6 -0.001069303 0.000150900 0.001695170 21 6 0.001777585 -0.002606821 -0.001350916 22 1 -0.000149628 0.000091844 -0.000039349 23 1 0.000693752 0.000474611 -0.000292338 24 1 0.000639840 -0.000270361 -0.000725650 25 1 -0.000396684 -0.000212317 0.000325583 26 1 -0.000465675 0.000298779 0.000437756 27 1 -0.000235303 -0.000125450 0.000208519 28 1 0.000008383 0.000280190 0.000151367 29 1 0.000098392 -0.000510591 -0.000090908 30 1 0.000230382 -0.000243411 -0.000186999 ------------------------------------------------------------------- Cartesian Forces: Max 0.004745209 RMS 0.001202020 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 = 0.000000012 at pt 25 Maximum DWI gradient std dev = 0.002897352 at pt 71 Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17518 NET REACTION COORDINATE UP TO THIS POINT = 6.83087 # 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 1.366368 -1.418517 -0.710607 2 6 0 2.674785 -0.610513 -0.915015 3 6 0 2.573222 0.903941 -0.645486 4 6 0 2.023822 1.180375 0.769576 5 6 0 0.795487 0.380472 0.849177 6 6 0 0.714850 -1.140207 0.651413 7 1 0 3.564171 1.374881 -0.768657 8 1 0 3.460341 -1.034390 -0.260178 9 1 0 3.021289 -0.764336 -1.954628 10 1 0 0.654542 -1.168544 -1.520411 11 1 0 1.590059 -2.495280 -0.813259 12 1 0 2.754840 0.877299 1.544229 13 1 0 1.833100 2.258562 0.922677 14 1 0 1.131368 -1.778655 1.440058 15 1 0 1.906058 1.374048 -1.393327 16 6 0 -1.964233 -1.379406 -0.157446 17 6 0 -0.863522 -0.926151 0.790733 18 6 0 -0.525650 0.565937 0.693075 19 6 0 -1.408304 1.642928 0.216347 20 6 0 -2.357868 1.047456 -0.845355 21 6 0 -3.005179 -0.249254 -0.332216 22 1 0 -1.154432 -1.210943 1.824772 23 1 0 -1.549849 -1.666915 -1.140285 24 1 0 -2.464413 -2.282399 0.239955 25 1 0 -1.988289 2.090101 1.047480 26 1 0 -0.811961 2.468345 -0.222856 27 1 0 -3.133938 1.786153 -1.111610 28 1 0 -1.792496 0.839246 -1.774049 29 1 0 -3.508269 -0.053599 0.634282 30 1 0 -3.795231 -0.578589 -1.030610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551326 0.000000 3 C 2.618120 1.541600 0.000000 4 C 3.062259 2.543399 1.542937 0.000000 5 C 2.448508 2.761555 2.380836 1.467988 0.000000 6 C 1.535262 2.564297 3.051891 2.666922 1.535604 7 H 3.554825 2.180416 1.104053 2.185558 3.357356 8 H 2.176043 1.107059 2.166234 2.833578 3.214646 9 H 2.171246 1.106581 2.167433 3.492582 3.758471 10 H 1.106781 2.181578 2.956691 3.554769 2.834478 11 H 1.104533 2.177001 3.542522 4.025414 3.415405 12 H 3.504699 2.875391 2.197396 1.107398 2.137522 13 H 4.050477 3.509577 2.200435 1.105577 2.146919 14 H 2.193236 3.048452 3.691173 3.162575 2.263578 15 H 2.925029 2.181331 1.106966 2.174747 2.692468 16 C 3.376451 4.762940 5.102976 4.828709 3.424400 17 C 2.732921 3.940663 4.150081 3.574165 2.112579 18 C 3.080278 3.769984 3.392492 2.623584 1.343194 19 C 4.234441 4.798916 4.140219 3.507065 2.617435 20 C 4.468681 5.299180 4.937225 4.671710 3.641422 21 C 4.541010 5.721202 5.704959 5.343092 4.029554 22 H 3.581293 4.746562 4.946748 4.114990 2.699365 23 H 2.958148 4.360535 4.884039 4.952348 3.694638 24 H 4.040389 5.526348 6.026155 5.693466 4.253114 25 H 5.162848 5.734890 5.008043 4.123332 3.272853 26 H 4.482267 4.702749 3.753058 3.268861 2.844707 27 H 5.539266 6.286805 5.793725 5.523433 4.610966 28 H 4.025770 4.774552 4.509694 4.598987 3.713414 29 H 5.237729 6.398487 6.288022 5.669658 4.330925 30 H 5.239273 6.471128 6.550070 6.340032 5.052533 6 7 8 9 10 6 C 0.000000 7 H 4.057203 0.000000 8 H 2.894809 2.464531 0.000000 9 H 3.500342 2.505493 1.771117 0.000000 10 H 2.172846 3.937014 3.078748 2.439963 0.000000 11 H 2.178871 4.344796 2.436813 2.519388 1.770730 12 H 3.004832 2.500409 2.721796 3.874011 4.241314 13 H 3.588272 2.576453 3.858832 4.339192 4.370667 14 H 1.096843 4.554310 2.978061 4.015538 3.060062 15 H 3.452740 1.771877 3.082270 2.476183 2.836761 16 C 2.808728 6.206684 5.436506 5.335130 2.959751 17 C 1.598902 5.227897 4.451059 4.759722 2.775728 18 C 2.109859 4.417882 4.399757 4.621768 3.049721 19 C 3.527450 5.076179 5.576631 5.489021 3.895643 20 C 4.058051 5.931579 6.207098 5.783460 3.800128 21 C 3.949675 6.781198 6.513415 6.262256 3.956067 22 H 2.208164 5.973070 5.066983 5.649776 3.803214 23 H 2.935381 5.961864 5.126078 4.730022 2.291770 24 H 3.403177 7.122978 6.075391 6.100299 3.750660 25 H 4.230688 5.885550 6.415605 6.500488 4.919084 26 H 4.014616 4.543577 5.524772 5.305004 4.130526 27 H 5.146358 6.719480 7.222528 6.715839 4.821818 28 H 4.010970 5.476459 5.778807 5.077068 3.175461 29 H 4.360704 7.350387 7.093908 7.059939 4.818174 30 H 4.846178 7.618757 7.310584 6.881371 4.515356 11 12 13 14 15 11 H 0.000000 12 H 4.276536 0.000000 13 H 5.066711 1.773081 0.000000 14 H 2.408607 3.114579 4.130282 0.000000 15 H 3.925307 3.097810 2.480234 4.309031 0.000000 16 C 3.782626 5.500733 5.368539 3.506304 4.907960 17 C 3.324909 4.112509 4.175113 2.264503 4.210891 18 C 4.014514 3.403385 2.912284 2.966615 3.304440 19 C 5.212968 4.436353 3.374109 4.433355 3.694367 20 C 5.304539 5.646136 4.707114 5.038331 4.311381 21 C 5.137338 6.161817 5.592212 4.753004 5.280276 22 H 4.017581 4.440931 4.666539 2.386458 5.138573 23 H 3.263763 5.675384 5.577591 3.722846 4.610290 24 H 4.194439 6.239024 6.289281 3.824088 5.927751 25 H 6.106771 4.920866 3.827136 4.985344 4.651474 26 H 5.545796 4.286734 2.890088 4.957703 3.155173 27 H 6.382462 6.523588 5.388225 6.116511 5.064658 28 H 4.846015 5.629448 4.736216 5.072758 3.756364 29 H 5.835249 6.396961 5.827476 5.015110 5.955192 30 H 5.720340 7.186991 6.598702 5.640544 6.037305 16 17 18 19 20 16 C 0.000000 17 C 1.521857 0.000000 18 C 2.564618 1.532978 0.000000 19 C 3.095687 2.688284 1.471821 0.000000 20 C 2.553004 2.967318 2.440420 1.543848 0.000000 21 C 1.546401 2.511155 2.804250 2.535997 1.537459 22 H 2.147870 1.111292 2.198501 3.285736 3.698405 23 H 1.104694 2.179130 3.065260 3.579880 2.847401 24 H 1.106121 2.169244 3.475218 4.064986 3.503881 25 H 3.672861 3.229364 2.141960 1.107759 2.192378 26 H 4.017113 3.542968 2.130742 1.108981 2.190036 27 H 3.507050 4.016253 3.398379 2.182153 1.104015 28 H 2.750512 3.249265 2.786808 2.180638 1.107009 29 H 2.183722 2.789356 3.046850 2.731798 2.173722 30 H 2.180889 3.468862 3.869262 3.491054 2.178154 21 22 23 24 25 21 C 0.000000 22 H 3.000451 0.000000 23 H 2.186487 3.025860 0.000000 24 H 2.180249 2.318558 1.766441 0.000000 25 H 2.900036 3.492334 4.369636 4.471862 0.000000 26 H 3.493924 4.224598 4.299596 5.051174 1.772165 27 H 2.183327 4.639329 3.799189 4.339137 2.463040 28 H 2.175848 4.190694 2.596416 3.775229 3.092572 29 H 1.107022 2.880497 3.096334 2.492524 2.660173 30 H 1.104716 3.940418 2.497644 2.507664 3.834762 26 27 28 29 30 26 H 0.000000 27 H 2.578148 0.000000 28 H 2.453897 1.770571 0.000000 29 H 3.790114 2.563776 3.088868 0.000000 30 H 4.340066 2.456802 2.563963 1.769131 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7142957 0.7148935 0.6167667 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.2642312672 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_bis_cyclohexane\bis_cyclohexene_IRC_attempt1.chk" B after Tr= 0.000026 -0.000269 -0.000086 Rot= 1.000000 -0.000094 0.000027 -0.000013 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.176201986625E-01 A.U. after 11 cycles NFock= 10 Conv=0.43D-08 -V/T= 1.0004 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.11D-03 Max=7.32D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.78D-04 Max=1.29D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.51D-04 Max=2.76D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.14D-05 Max=5.35D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.50D-06 Max=1.08D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.18D-06 Max=1.28D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=1.97D-07 Max=1.82D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 31 RMS=2.97D-08 Max=2.29D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.21D-09 Max=3.02D-08 NDo= 93 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 -0.002596555 0.000331300 0.000049148 2 6 -0.000594728 -0.003118112 0.001032727 3 6 0.001058299 -0.002642134 -0.000982713 4 6 0.000945248 0.000193262 -0.001505921 5 6 -0.000310876 0.002175535 -0.000522389 6 6 -0.000333157 0.001895675 0.000690252 7 1 0.000133538 -0.000331033 -0.000113895 8 1 -0.000225912 -0.000306598 0.000254401 9 1 0.000088190 -0.000428220 0.000168631 10 1 -0.000180756 0.000279398 0.000055804 11 1 -0.000524647 -0.000009742 -0.000080644 12 1 0.000018869 -0.000011745 -0.000078242 13 1 0.000244971 0.000054450 -0.000249854 14 1 0.000054064 0.000231890 0.000070191 15 1 0.000150996 -0.000248323 -0.000152789 16 6 0.004464623 0.000113042 -0.003467897 17 6 0.000340188 0.001403261 0.000454277 18 6 -0.000548211 0.001960071 0.001136707 19 6 -0.003045325 0.000861113 0.003202962 20 6 -0.001110909 0.000227564 0.001663694 21 6 0.001624258 -0.002438487 -0.001431215 22 1 -0.000140968 0.000075176 -0.000040542 23 1 0.000651153 0.000456572 -0.000269949 24 1 0.000604908 -0.000239076 -0.000686002 25 1 -0.000378795 -0.000221658 0.000322605 26 1 -0.000451798 0.000277888 0.000434012 27 1 -0.000231088 -0.000108550 0.000215652 28 1 -0.000005868 0.000286977 0.000145252 29 1 0.000071981 -0.000489829 -0.000109328 30 1 0.000228308 -0.000229668 -0.000204936 ------------------------------------------------------------------- Cartesian Forces: Max 0.004464623 RMS 0.001147380 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 = 0.000000011 at pt 25 Maximum DWI gradient std dev = 0.002988813 at pt 71 Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17518 NET REACTION COORDINATE UP TO THIS POINT = 7.00604 # 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 1.361074 -1.417843 -0.710405 2 6 0 2.673619 -0.617019 -0.912878 3 6 0 2.575515 0.898410 -0.647568 4 6 0 2.025738 1.180848 0.766322 5 6 0 0.794842 0.384992 0.848069 6 6 0 0.714211 -1.136261 0.652896 7 1 0 3.567654 1.366624 -0.771422 8 1 0 3.455033 -1.042079 -0.253859 9 1 0 3.023508 -0.774996 -1.950676 10 1 0 0.650039 -1.161676 -1.519085 11 1 0 1.577268 -2.495862 -0.815140 12 1 0 2.755262 0.877268 1.542285 13 1 0 1.838983 2.260126 0.916204 14 1 0 1.132760 -1.772888 1.441926 15 1 0 1.909979 1.367887 -1.397270 16 6 0 -1.955006 -1.379030 -0.164620 17 6 0 -0.862785 -0.923269 0.791688 18 6 0 -0.526790 0.569919 0.695465 19 6 0 -1.414694 1.644602 0.223114 20 6 0 -2.360267 1.048025 -0.841836 21 6 0 -3.001876 -0.254275 -0.335340 22 1 0 -1.157914 -1.209237 1.823881 23 1 0 -1.533493 -1.655819 -1.147644 24 1 0 -2.449961 -2.288848 0.223335 25 1 0 -1.997875 2.084526 1.055878 26 1 0 -0.823056 2.475426 -0.212039 27 1 0 -3.139849 1.783720 -1.106079 28 1 0 -1.792648 0.846565 -1.770667 29 1 0 -3.506923 -0.065711 0.631561 30 1 0 -3.789532 -0.584302 -1.036062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550835 0.000000 3 C 2.616074 1.541602 0.000000 4 C 3.061976 2.543970 1.543085 0.000000 5 C 2.449423 2.763107 2.381454 1.468051 0.000000 6 C 1.535028 2.561355 3.048859 2.664951 1.535840 7 H 3.553305 2.180401 1.104041 2.185561 3.357803 8 H 2.175844 1.107064 2.166578 2.832854 3.213627 9 H 2.171453 1.106528 2.167735 3.493271 3.761049 10 H 1.106867 2.181516 2.951432 3.550077 2.831354 11 H 1.104461 2.177519 3.541985 4.027449 3.417276 12 H 3.505126 2.875305 2.197319 1.107467 2.137175 13 H 4.049902 3.510002 2.200484 1.105524 2.147324 14 H 2.193335 3.042266 3.685561 3.158862 2.263472 15 H 2.921193 2.181199 1.106977 2.174744 2.692797 16 C 3.360919 4.750234 5.093682 4.823480 3.420377 17 C 2.728816 3.937700 4.148719 3.573726 2.112452 18 C 3.080861 3.773355 3.396460 2.625577 1.343205 19 C 4.237324 4.808295 4.151705 3.513789 2.619014 20 C 4.466112 5.302586 4.941868 4.673420 3.640069 21 C 4.530993 5.716325 5.703810 5.343233 4.027926 22 H 3.579305 4.745653 4.948609 4.119051 2.703153 23 H 2.937061 4.339817 4.863960 4.937415 3.683602 24 H 4.019267 5.507908 6.014356 5.689069 4.250701 25 H 5.164192 5.744318 5.022399 4.133998 3.275800 26 H 4.491807 4.720288 3.771862 3.278529 2.848041 27 H 5.537587 6.292637 5.801671 5.527443 4.610524 28 H 4.024632 4.777596 4.510531 4.596535 3.710247 29 H 5.227478 6.394398 6.289813 5.672954 4.330726 30 H 5.227770 6.464407 6.546998 6.338904 5.050343 6 7 8 9 10 6 C 0.000000 7 H 4.054042 0.000000 8 H 2.888457 2.466254 0.000000 9 H 3.498850 2.504650 1.771083 0.000000 10 H 2.173077 3.932401 3.079463 2.443183 0.000000 11 H 2.179108 4.345383 2.440189 2.518418 1.770691 12 H 3.001866 2.500538 2.720241 3.873332 4.238070 13 H 3.587463 2.575797 3.858137 4.339823 4.364968 14 H 1.096835 4.547985 2.966939 4.010046 3.061730 15 H 3.450188 1.771884 3.082615 2.477529 2.828599 16 C 2.802141 6.197307 5.421257 5.323575 2.944161 17 C 1.597356 5.226444 4.444192 4.758762 2.772209 18 C 2.110201 4.421648 4.399395 4.627686 3.047553 19 C 3.528476 5.088238 5.582114 5.502494 3.895327 20 C 4.056814 5.936894 6.207412 5.791197 3.795179 21 C 3.945100 6.780576 6.505302 6.259849 3.944758 22 H 2.209386 5.975087 5.062038 5.649791 3.800839 23 H 2.926441 5.941247 5.104990 4.710304 2.269352 24 H 3.394843 7.110816 6.054015 6.080865 3.730488 25 H 4.229808 5.901654 6.420692 6.513871 4.917287 26 H 4.019401 4.562969 5.538650 5.327678 4.136047 27 H 5.145295 6.728786 7.225226 6.726614 4.817591 28 H 4.011185 5.477390 5.779779 5.085000 3.172231 29 H 4.354825 7.353203 7.085626 7.058155 4.806948 30 H 4.841584 7.616058 7.301036 6.876801 4.502939 11 12 13 14 15 11 H 0.000000 12 H 4.280552 0.000000 13 H 5.068083 1.773087 0.000000 14 H 2.411354 3.109006 4.127995 0.000000 15 H 3.921496 3.097772 2.480583 4.304599 0.000000 16 C 3.761310 5.494637 5.367122 3.502915 4.899295 17 C 3.317952 4.110425 4.177207 2.264258 4.210600 18 C 4.013478 3.403444 2.915889 2.966489 3.309703 19 C 5.212797 4.440444 3.383143 4.433313 3.708863 20 C 5.297549 5.646399 4.711008 5.037296 4.318081 21 C 5.120887 6.160398 5.596650 4.749745 5.280665 22 H 4.012612 4.443619 4.673516 2.389724 5.140949 23 H 3.239301 5.660889 5.564862 3.718667 4.589402 24 H 4.164115 6.233639 6.290331 3.819302 5.916683 25 H 6.104286 4.928120 3.843413 4.982926 4.669350 26 H 5.553286 4.293730 2.899266 4.960745 3.178190 27 H 6.375787 6.525934 5.394939 6.115307 5.075281 28 H 4.841610 5.626729 4.733517 5.073491 3.757746 29 H 5.817867 6.397936 5.836887 5.009770 5.959378 30 H 5.701352 7.184593 6.601689 5.637563 6.035390 16 17 18 19 20 16 C 0.000000 17 C 1.521575 0.000000 18 C 2.564752 1.533545 0.000000 19 C 3.095905 2.687348 1.471880 0.000000 20 C 2.552147 2.965948 2.439982 1.544063 0.000000 21 C 1.546013 2.508676 2.804978 2.537075 1.537590 22 H 2.149028 1.110992 2.199327 3.282193 3.694175 23 H 1.104817 2.178873 3.060133 3.575733 2.843913 24 H 1.106009 2.169552 3.477649 4.067407 3.503905 25 H 3.672557 3.225686 2.141966 1.107759 2.192483 26 H 4.017511 3.544033 2.131265 1.108901 2.190236 27 H 3.506164 4.014265 3.398080 2.182262 1.104002 28 H 2.749368 3.250018 2.785810 2.180568 1.107025 29 H 2.183382 2.784333 3.047835 2.733024 2.173965 30 H 2.180937 3.467191 3.869870 3.491904 2.178305 21 22 23 24 25 21 C 0.000000 22 H 2.995728 0.000000 23 H 2.186392 3.028276 0.000000 24 H 2.180875 2.323078 1.766414 0.000000 25 H 2.900602 3.484858 4.365929 4.474808 0.000000 26 H 3.494814 4.223014 4.295027 5.053184 1.772179 27 H 2.183231 4.633630 3.796384 4.339250 2.463463 28 H 2.175832 4.189271 2.591765 3.773449 3.092576 29 H 1.107035 2.871780 3.096520 2.495226 2.660975 30 H 1.104686 3.936398 2.500062 2.507191 3.835217 26 27 28 29 30 26 H 0.000000 27 H 2.577847 0.000000 28 H 2.454102 1.770562 0.000000 29 H 3.791066 2.564085 3.088962 0.000000 30 H 4.340614 2.456526 2.564092 1.769116 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7146177 0.7154645 0.6170269 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.3306640535 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_bis_cyclohexane\bis_cyclohexene_IRC_attempt1.chk" B after Tr= 0.000022 -0.000261 -0.000088 Rot= 1.000000 -0.000094 0.000028 -0.000014 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.169850026459E-01 A.U. after 11 cycles NFock= 10 Conv=0.42D-08 -V/T= 1.0004 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.11D-03 Max=7.31D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.78D-04 Max=1.29D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.51D-04 Max=2.75D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.14D-05 Max=5.34D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.47D-06 Max=1.07D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.17D-06 Max=1.28D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=1.97D-07 Max=1.82D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 31 RMS=2.96D-08 Max=2.29D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.20D-09 Max=3.04D-08 NDo= 93 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 -0.002367886 0.000288604 0.000127692 2 6 -0.000500760 -0.002997271 0.000972132 3 6 0.001092204 -0.002551592 -0.000967807 4 6 0.000852856 0.000253519 -0.001549082 5 6 -0.000290627 0.002072129 -0.000520627 6 6 -0.000260340 0.001803665 0.000698688 7 1 0.000136541 -0.000321695 -0.000102808 8 1 -0.000204942 -0.000292314 0.000234909 9 1 0.000080557 -0.000411342 0.000157855 10 1 -0.000162645 0.000257684 0.000058711 11 1 -0.000489039 -0.000009082 -0.000064245 12 1 0.000012767 0.000010302 -0.000077164 13 1 0.000220853 0.000057040 -0.000261643 14 1 0.000054490 0.000224352 0.000073427 15 1 0.000159592 -0.000239797 -0.000155285 16 6 0.004196669 0.000196780 -0.003279804 17 6 0.000320052 0.001285748 0.000430181 18 6 -0.000530639 0.001795211 0.001101417 19 6 -0.002948660 0.000727739 0.003154156 20 6 -0.001140469 0.000297063 0.001636083 21 6 0.001489016 -0.002278255 -0.001495062 22 1 -0.000132688 0.000061053 -0.000041401 23 1 0.000610657 0.000437689 -0.000248761 24 1 0.000571098 -0.000210700 -0.000647264 25 1 -0.000361338 -0.000228893 0.000319121 26 1 -0.000438091 0.000258947 0.000429995 27 1 -0.000226566 -0.000093616 0.000221581 28 1 -0.000018135 0.000292345 0.000140307 29 1 0.000049132 -0.000469680 -0.000125373 30 1 0.000226342 -0.000215632 -0.000219929 ------------------------------------------------------------------- Cartesian Forces: Max 0.004196669 RMS 0.001095640 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 = 0.000000010 at pt 25 Maximum DWI gradient std dev = 0.003077755 at pt 71 Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17518 NET REACTION COORDINATE UP TO THIS POINT = 7.18122 # 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 1.356036 -1.417244 -0.710030 2 6 0 2.672601 -0.623558 -0.910766 3 6 0 2.577979 0.892826 -0.649711 4 6 0 2.027538 1.181469 0.762829 5 6 0 0.794208 0.389492 0.846902 6 6 0 0.713690 -1.132336 0.654453 7 1 0 3.571369 1.358240 -0.774029 8 1 0 3.450007 -1.049739 -0.247737 9 1 0 3.025645 -0.785707 -1.946798 10 1 0 0.645813 -1.155091 -1.517634 11 1 0 1.564831 -2.496461 -0.816670 12 1 0 2.755540 0.877792 1.540280 13 1 0 1.844510 2.261827 0.909145 14 1 0 1.134211 -1.767056 1.443955 15 1 0 1.914288 1.361669 -1.401460 16 6 0 -1.945934 -1.378469 -0.171716 17 6 0 -0.862061 -0.920501 0.792630 18 6 0 -0.527946 0.573737 0.697883 19 6 0 -1.421165 1.646078 0.230086 20 6 0 -2.362831 1.048767 -0.838210 21 6 0 -2.998703 -0.259181 -0.338735 22 1 0 -1.161346 -1.207798 1.822928 23 1 0 -1.517429 -1.644701 -1.154778 24 1 0 -2.435699 -2.294860 0.206934 25 1 0 -2.007461 2.078529 1.064585 26 1 0 -0.834299 2.482372 -0.200836 27 1 0 -3.145914 1.781553 -1.100149 28 1 0 -1.793097 0.854348 -1.767264 29 1 0 -3.506089 -0.077858 0.628338 30 1 0 -3.783634 -0.589915 -1.042140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550347 0.000000 3 C 2.614040 1.541597 0.000000 4 C 3.061624 2.544632 1.543234 0.000000 5 C 2.450303 2.764784 2.382233 1.468127 0.000000 6 C 1.534794 2.558535 3.045931 2.663013 1.536061 7 H 3.551775 2.180367 1.104033 2.185542 3.358349 8 H 2.175658 1.107066 2.166927 2.832482 3.212925 9 H 2.171642 1.106479 2.168020 3.494007 3.763664 10 H 1.106962 2.181441 2.946271 3.545305 2.828213 11 H 1.104390 2.178021 3.541414 4.029403 3.419073 12 H 3.505667 2.875510 2.197229 1.107537 2.136828 13 H 4.049185 3.510450 2.200494 1.105477 2.147707 14 H 2.193451 3.036271 3.680064 3.155276 2.263354 15 H 2.917546 2.181042 1.106990 2.174729 2.693481 16 C 3.345787 4.737822 5.084589 4.818209 3.416380 17 C 2.724829 3.934917 4.147575 3.573367 2.112405 18 C 3.081495 3.776873 3.400676 2.627557 1.343222 19 C 4.240354 4.817854 4.163482 3.520402 2.620563 20 C 4.464035 5.306366 4.946863 4.675070 3.638838 21 C 4.521362 5.711714 5.702911 5.343408 4.026498 22 H 3.577283 4.744846 4.950668 4.123274 2.707056 23 H 2.916562 4.319563 4.844223 4.922524 3.672646 24 H 3.998535 5.489739 6.002678 5.684572 4.248247 25 H 5.165540 5.753805 5.036960 4.144513 3.278656 26 H 4.501539 4.738054 3.791014 3.288025 2.851305 27 H 5.536429 6.298853 5.809963 5.531310 4.610141 28 H 4.024290 4.781240 4.511841 4.594087 3.707304 29 H 5.217801 6.390841 6.292179 5.676709 4.331137 30 H 5.216414 6.457659 6.543901 6.337620 5.048203 6 7 8 9 10 6 C 0.000000 7 H 4.050908 0.000000 8 H 2.882395 2.467807 0.000000 9 H 3.497398 2.503939 1.771046 0.000000 10 H 2.173266 3.927933 3.080136 2.446268 0.000000 11 H 2.179330 4.345887 2.443476 2.517508 1.770655 12 H 2.999077 2.500487 2.719314 3.872971 4.234903 13 H 3.586638 2.575186 3.857780 4.340386 4.359066 14 H 1.096823 4.541659 2.956227 4.004719 3.063339 15 H 3.447938 1.771891 3.082920 2.478655 2.820745 16 C 2.795842 6.188133 5.406479 5.312145 2.928916 17 C 1.595919 5.225168 4.437679 4.757825 2.768761 18 C 2.110505 4.425647 4.399316 4.633620 3.045501 19 C 3.529487 5.100637 5.587849 5.516025 3.895314 20 C 4.055889 5.942611 6.208178 5.799133 3.790851 21 C 3.940898 6.780219 6.497624 6.257464 3.933822 22 H 2.210608 5.977234 5.057391 5.649769 3.798415 23 H 2.917828 5.921020 5.084497 4.690915 2.247443 24 H 3.386795 7.098752 6.033123 6.061549 3.710650 25 H 4.228774 5.917995 6.425901 6.527208 4.915691 26 H 4.024165 4.582809 5.552773 5.350504 4.141959 27 H 5.144503 6.738504 7.228346 6.737639 4.814080 28 H 4.011933 5.478861 5.781405 5.093357 3.169928 29 H 4.349614 7.356591 7.078088 7.056623 4.796240 30 H 4.837206 7.613360 7.291644 6.871901 4.490604 11 12 13 14 15 11 H 0.000000 12 H 4.284693 0.000000 13 H 5.069316 1.773093 0.000000 14 H 2.414103 3.103741 4.125826 0.000000 15 H 3.917814 3.097689 2.480736 4.300445 0.000000 16 C 3.740500 5.488671 5.365397 3.499812 4.891006 17 C 3.311088 4.108513 4.179273 2.264062 4.210754 18 C 4.012444 3.403434 2.919388 2.966260 3.315507 19 C 5.212725 4.444293 3.391888 4.433160 3.723987 20 C 5.291090 5.646607 4.714497 5.036511 4.325379 21 C 5.104868 6.159117 5.600839 4.746856 5.281479 22 H 4.007514 4.446523 4.680648 2.392899 5.143769 23 H 3.215608 5.646643 5.551880 3.714778 4.569003 24 H 4.134325 6.228362 6.291000 3.814846 5.905889 25 H 6.101715 4.935001 3.859462 4.980216 4.687791 26 H 5.560922 4.300362 2.908044 4.963669 3.201907 27 H 6.369684 6.528078 5.401135 6.114291 5.086525 28 H 4.838102 5.624100 4.730365 5.074723 3.759773 29 H 5.801027 6.399446 5.846528 5.005098 5.964294 30 H 5.682590 7.182190 6.604237 5.634849 6.033582 16 17 18 19 20 16 C 0.000000 17 C 1.521341 0.000000 18 C 2.564761 1.534066 0.000000 19 C 3.095919 2.686333 1.471934 0.000000 20 C 2.551371 2.964789 2.439680 1.544270 0.000000 21 C 1.545646 2.506505 2.805881 2.538148 1.537705 22 H 2.150189 1.110686 2.200179 3.278607 3.690164 23 H 1.104946 2.178617 3.054979 3.571602 2.840720 24 H 1.105901 2.169847 3.479856 4.069497 3.503923 25 H 3.671929 3.221814 2.141923 1.107766 2.192561 26 H 4.017794 3.545038 2.131768 1.108825 2.190406 27 H 3.505378 4.012442 3.397866 2.182346 1.103995 28 H 2.748564 3.251150 2.785014 2.180500 1.107040 29 H 2.183062 2.779915 3.049385 2.734496 2.174186 30 H 2.180962 3.465726 3.870564 3.492776 2.178428 21 22 23 24 25 21 C 0.000000 22 H 2.991411 0.000000 23 H 2.186267 3.030579 0.000000 24 H 2.181448 2.327469 1.766405 0.000000 25 H 2.901165 3.477203 4.362126 4.477218 0.000000 26 H 3.495679 4.221367 4.290618 5.054968 1.772199 27 H 2.183121 4.628078 3.793964 4.339356 2.463806 28 H 2.175805 4.188202 2.587736 3.771990 3.092562 29 H 1.107045 2.863850 3.096654 2.497681 2.661992 30 H 1.104663 3.932784 2.502188 2.506781 3.835841 26 27 28 29 30 26 H 0.000000 27 H 2.577493 0.000000 28 H 2.454272 1.770555 0.000000 29 H 3.792198 2.564137 3.089055 0.000000 30 H 4.341119 2.456403 2.563969 1.769104 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7149470 0.7159677 0.6172297 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.3902667153 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_bis_cyclohexane\bis_cyclohexene_IRC_attempt1.chk" B after Tr= 0.000018 -0.000254 -0.000088 Rot= 1.000000 -0.000094 0.000028 -0.000014 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.163780866109E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 1.0004 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.10D-03 Max=7.30D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.77D-04 Max=1.29D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.51D-04 Max=2.74D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.13D-05 Max=5.33D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.44D-06 Max=1.07D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.17D-06 Max=1.28D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=1.97D-07 Max=1.82D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 31 RMS=2.95D-08 Max=2.29D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.19D-09 Max=3.06D-08 NDo= 93 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 -0.002146055 0.000236505 0.000197480 2 6 -0.000412621 -0.002875899 0.000920610 3 6 0.001116332 -0.002458222 -0.000950277 4 6 0.000761317 0.000307078 -0.001584887 5 6 -0.000274844 0.001968846 -0.000527880 6 6 -0.000201455 0.001711847 0.000694451 7 1 0.000138480 -0.000311814 -0.000092129 8 1 -0.000185347 -0.000277678 0.000217857 9 1 0.000074384 -0.000394615 0.000148407 10 1 -0.000144860 0.000234201 0.000059901 11 1 -0.000452957 -0.000009661 -0.000047755 12 1 0.000006658 0.000030257 -0.000076118 13 1 0.000197523 0.000058987 -0.000271346 14 1 0.000053695 0.000216729 0.000075695 15 1 0.000166786 -0.000231357 -0.000157073 16 6 0.003940664 0.000266357 -0.003097757 17 6 0.000298893 0.001179657 0.000403885 18 6 -0.000514777 0.001646247 0.001062424 19 6 -0.002851795 0.000613833 0.003104824 20 6 -0.001159376 0.000359435 0.001611308 21 6 0.001368917 -0.002124954 -0.001543241 22 1 -0.000124767 0.000049049 -0.000042035 23 1 0.000572129 0.000418383 -0.000228894 24 1 0.000538425 -0.000185010 -0.000609719 25 1 -0.000344327 -0.000234318 0.000315136 26 1 -0.000424567 0.000241681 0.000425691 27 1 -0.000221675 -0.000080449 0.000226238 28 1 -0.000028576 0.000296237 0.000136402 29 1 0.000029528 -0.000450027 -0.000139149 30 1 0.000224269 -0.000201328 -0.000232053 ------------------------------------------------------------------- Cartesian Forces: Max 0.003940664 RMS 0.001046516 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 = 0.000000010 at pt 25 Maximum DWI gradient std dev = 0.003167215 at pt 71 Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17518 NET REACTION COORDINATE UP TO THIS POINT = 7.35640 # 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 1.351273 -1.416747 -0.709485 2 6 0 2.671737 -0.630119 -0.908667 3 6 0 2.580603 0.887202 -0.651910 4 6 0 2.029209 1.182237 0.759100 5 6 0 0.793578 0.393962 0.845657 6 6 0 0.713268 -1.128443 0.656059 7 1 0 3.575298 1.349748 -0.776469 8 1 0 3.445263 -1.057341 -0.241781 9 1 0 3.027727 -0.796454 -1.942979 10 1 0 0.641892 -1.148872 -1.516091 11 1 0 1.552814 -2.497105 -0.817814 12 1 0 2.755663 0.878865 1.538216 13 1 0 1.849658 2.263658 0.901517 14 1 0 1.135694 -1.761165 1.446131 15 1 0 1.918971 1.355399 -1.405892 16 6 0 -1.937025 -1.377736 -0.178726 17 6 0 -0.861354 -0.917842 0.793553 18 6 0 -0.529120 0.577400 0.700319 19 6 0 -1.427712 1.647377 0.237266 20 6 0 -2.365547 1.049684 -0.834471 21 6 0 -2.995646 -0.263967 -0.342382 22 1 0 -1.164722 -1.206601 1.821914 23 1 0 -1.501669 -1.633591 -1.161684 24 1 0 -2.421647 -2.300448 0.190778 25 1 0 -2.017039 2.072132 1.073596 26 1 0 -0.845685 2.489198 -0.189244 27 1 0 -3.152122 1.779637 -1.093832 28 1 0 -1.793821 0.862580 -1.763819 29 1 0 -3.505734 -0.090027 0.624635 30 1 0 -3.777539 -0.595400 -1.048811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549866 0.000000 3 C 2.612039 1.541588 0.000000 4 C 3.061219 2.545373 1.543383 0.000000 5 C 2.451154 2.766563 2.383160 1.468214 0.000000 6 C 1.534561 2.555835 3.043115 2.661120 1.536266 7 H 3.550250 2.180315 1.104030 2.185503 3.358986 8 H 2.175481 1.107067 2.167277 2.832434 3.212512 9 H 2.171813 1.106434 2.168288 3.494780 3.766298 10 H 1.107065 2.181362 2.941259 3.540510 2.825101 11 H 1.104322 2.178504 3.540820 4.031273 3.420795 12 H 3.506324 2.875989 2.197127 1.107606 2.136480 13 H 4.048345 3.510915 2.200465 1.105438 2.148067 14 H 2.193576 3.030472 3.674695 3.151824 2.263224 15 H 2.914114 2.180865 1.107002 2.174702 2.694502 16 C 3.331085 4.725720 5.075707 4.812898 3.412399 17 C 2.720983 3.932311 4.146639 3.573077 2.112427 18 C 3.082215 3.780532 3.405125 2.629511 1.343244 19 C 4.243577 4.827590 4.175534 3.526892 2.622083 20 C 4.462471 5.310506 4.952184 4.676635 3.637701 21 C 4.512136 5.707362 5.702240 5.343588 4.025236 22 H 3.575244 4.744135 4.952905 4.127628 2.711054 23 H 2.896685 4.299802 4.824853 4.907688 3.661769 24 H 3.978231 5.471868 5.991138 5.679983 4.245749 25 H 5.166931 5.763345 5.051707 4.154870 3.281430 26 H 4.511506 4.756045 3.810498 3.297350 2.854509 27 H 5.535807 6.305438 5.818579 5.535019 4.609801 28 H 4.024744 4.785462 4.513593 4.591607 3.704538 29 H 5.208701 6.387790 6.295080 5.680874 4.332110 30 H 5.205234 6.450892 6.540764 6.336154 5.046083 6 7 8 9 10 6 C 0.000000 7 H 4.047812 0.000000 8 H 2.876624 2.469185 0.000000 9 H 3.495988 2.503350 1.771008 0.000000 10 H 2.173418 3.923648 3.080768 2.449212 0.000000 11 H 2.179535 4.346312 2.446650 2.516660 1.770622 12 H 2.996475 2.500260 2.718976 3.872909 4.231848 13 H 3.585803 2.574627 3.857735 4.340886 4.353032 14 H 1.096811 4.535349 2.945933 3.999564 3.064882 15 H 3.445988 1.771899 3.083185 2.479571 2.813263 16 C 2.789814 6.179172 5.392184 5.300871 2.914058 17 C 1.594583 5.224062 4.431516 4.756921 2.765426 18 C 2.110779 4.429862 4.399506 4.639575 3.043642 19 C 3.530490 5.113350 5.593824 5.529621 3.895706 20 C 4.055245 5.948701 6.209375 5.807273 3.787207 21 C 3.937035 6.780104 6.490367 6.255116 3.923306 22 H 2.211826 5.979490 5.053026 5.649713 3.795980 23 H 2.909521 5.901212 5.064625 4.671900 2.226075 24 H 3.379020 7.086808 6.012741 6.042400 3.691179 25 H 4.227599 5.934544 6.431218 6.540502 4.914393 26 H 4.028920 4.603072 5.567129 5.373492 4.148369 27 H 5.143956 6.748608 7.231868 6.748913 4.811342 28 H 4.013163 5.480842 5.783657 5.102138 3.168597 29 H 4.345028 7.360506 7.071261 7.055337 4.786090 30 H 4.833018 7.610649 7.282414 6.866702 4.478398 11 12 13 14 15 11 H 0.000000 12 H 4.288927 0.000000 13 H 5.070412 1.773100 0.000000 14 H 2.416825 3.098795 4.123778 0.000000 15 H 3.914293 3.097565 2.480701 4.296571 0.000000 16 C 3.720268 5.482833 5.363361 3.496967 4.883100 17 C 3.304358 4.106762 4.181291 2.263902 4.211341 18 C 4.011453 3.403344 2.922761 2.965927 3.321830 19 C 5.212816 4.447888 3.400321 4.432895 3.739720 20 C 5.285219 5.646734 4.717557 5.035941 4.333252 21 C 5.089345 6.157943 5.604743 4.744297 5.282694 22 H 4.002320 4.449614 4.687890 2.395969 5.147012 23 H 3.192769 5.632652 5.538659 3.711153 4.549118 24 H 4.105152 6.223195 6.291285 3.810698 5.895383 25 H 6.099115 4.941502 3.875260 4.977215 4.706776 26 H 5.568762 4.306622 2.916419 4.966478 3.226306 27 H 6.364207 6.530007 5.406801 6.113432 5.098367 28 H 4.835533 5.621521 4.726730 5.076404 3.762420 29 H 5.784772 6.401443 5.856340 5.001041 5.969901 30 H 5.664142 7.179755 6.606310 5.632371 6.031861 16 17 18 19 20 16 C 0.000000 17 C 1.521150 0.000000 18 C 2.564658 1.534543 0.000000 19 C 3.095765 2.685250 1.471984 0.000000 20 C 2.550686 2.963818 2.439487 1.544471 0.000000 21 C 1.545298 2.504616 2.806933 2.539221 1.537808 22 H 2.151348 1.110377 2.201050 3.274975 3.686350 23 H 1.105080 2.178360 3.049818 3.567532 2.837837 24 H 1.105798 2.170127 3.481853 4.071289 3.503950 25 H 3.671008 3.217759 2.141836 1.107778 2.192618 26 H 4.017999 3.545992 2.132255 1.108751 2.190548 27 H 3.504695 4.010765 3.397719 2.182408 1.103993 28 H 2.748099 3.252622 2.784380 2.180432 1.107053 29 H 2.182758 2.776068 3.051461 2.736202 2.174386 30 H 2.180961 3.464449 3.871323 3.493670 2.178523 21 22 23 24 25 21 C 0.000000 22 H 2.987477 0.000000 23 H 2.186114 3.032773 0.000000 24 H 2.181969 2.331731 1.766412 0.000000 25 H 2.901727 3.469368 4.358264 4.479122 0.000000 26 H 3.496527 4.219653 4.286414 5.056559 1.772225 27 H 2.182997 4.622656 3.791929 4.339460 2.464084 28 H 2.175771 4.187452 2.584336 3.770857 3.092534 29 H 1.107053 2.856668 3.096740 2.499888 2.663213 30 H 1.104648 3.929559 2.504029 2.506434 3.836625 26 27 28 29 30 26 H 0.000000 27 H 2.577093 0.000000 28 H 2.454411 1.770553 0.000000 29 H 3.793503 2.563944 3.089145 0.000000 30 H 4.341586 2.456415 2.563607 1.769096 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7152782 0.7164068 0.6173752 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.4430955029 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_bis_cyclohexane\bis_cyclohexene_IRC_attempt1.chk" B after Tr= 0.000016 -0.000247 -0.000086 Rot= 1.000000 -0.000093 0.000029 -0.000015 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.157980847970E-01 A.U. after 11 cycles NFock= 10 Conv=0.41D-08 -V/T= 1.0004 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.10D-03 Max=7.30D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.77D-04 Max=1.29D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.50D-04 Max=2.72D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.13D-05 Max=5.32D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.40D-06 Max=1.06D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.16D-06 Max=1.27D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=1.96D-07 Max=1.82D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 31 RMS=2.94D-08 Max=2.29D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.19D-09 Max=3.08D-08 NDo= 93 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 -0.001931702 0.000177436 0.000259382 2 6 -0.000329526 -0.002754965 0.000877154 3 6 0.001130921 -0.002363246 -0.000930659 4 6 0.000671633 0.000354426 -0.001613537 5 6 -0.000262905 0.001866789 -0.000541869 6 6 -0.000153640 0.001621240 0.000680206 7 1 0.000139323 -0.000301414 -0.000082028 8 1 -0.000167012 -0.000262834 0.000202981 9 1 0.000069545 -0.000378122 0.000140169 10 1 -0.000127562 0.000209636 0.000059712 11 1 -0.000416876 -0.000011288 -0.000031470 12 1 0.000000638 0.000048203 -0.000075135 13 1 0.000175170 0.000060352 -0.000279110 14 1 0.000052004 0.000209164 0.000077184 15 1 0.000172481 -0.000223177 -0.000158161 16 6 0.003696042 0.000323964 -0.002922905 17 6 0.000277405 0.001083296 0.000375438 18 6 -0.000500404 0.001511131 0.001020391 19 6 -0.002755180 0.000516385 0.003054463 20 6 -0.001169020 0.000414843 0.001588401 21 6 0.001261478 -0.001977685 -0.001576624 22 1 -0.000117190 0.000038799 -0.000042530 23 1 0.000535446 0.000398998 -0.000210425 24 1 0.000506903 -0.000161788 -0.000573589 25 1 -0.000327779 -0.000238190 0.000310645 26 1 -0.000411233 0.000225838 0.000421079 27 1 -0.000216392 -0.000068860 0.000229601 28 1 -0.000037368 0.000298647 0.000133384 29 1 0.000012887 -0.000430770 -0.000150753 30 1 0.000221911 -0.000186808 -0.000241397 ------------------------------------------------------------------- Cartesian Forces: Max 0.003696042 RMS 0.000999795 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 = 0.000000009 at pt 25 Maximum DWI gradient std dev = 0.003260332 at pt 71 Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17518 NET REACTION COORDINATE UP TO THIS POINT = 7.53158 # 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 1.346802 -1.416380 -0.708773 2 6 0 2.671031 -0.636690 -0.906568 3 6 0 2.583373 0.881550 -0.654162 4 6 0 2.030741 1.183148 0.755137 5 6 0 0.792945 0.398391 0.844314 6 6 0 0.712933 -1.124589 0.657694 7 1 0 3.579422 1.341174 -0.778741 8 1 0 3.440806 -1.064857 -0.235960 9 1 0 3.029781 -0.807223 -1.939198 10 1 0 0.638299 -1.143092 -1.514484 11 1 0 1.541280 -2.497819 -0.818541 12 1 0 2.755620 0.880478 1.536090 13 1 0 1.854409 2.265613 0.893337 14 1 0 1.137189 -1.755220 1.448441 15 1 0 1.924008 1.349077 -1.410559 16 6 0 -1.928287 -1.376845 -0.185644 17 6 0 -0.860669 -0.915285 0.794447 18 6 0 -0.530315 0.580916 0.702762 19 6 0 -1.434326 1.648515 0.244651 20 6 0 -2.368401 1.050770 -0.830613 21 6 0 -2.992696 -0.268623 -0.346261 22 1 0 -1.168040 -1.205625 1.820837 23 1 0 -1.486229 -1.622515 -1.168365 24 1 0 -2.407824 -2.305627 0.174882 25 1 0 -2.026600 2.065352 1.082903 26 1 0 -0.857204 2.495916 -0.177264 27 1 0 -3.158463 1.777957 -1.087145 28 1 0 -1.794799 0.871243 -1.760313 29 1 0 -3.505820 -0.102203 0.620478 30 1 0 -3.771253 -0.600727 -1.056038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549393 0.000000 3 C 2.610090 1.541573 0.000000 4 C 3.060776 2.546183 1.543531 0.000000 5 C 2.451985 2.768426 2.384219 1.468310 0.000000 6 C 1.534329 2.553254 3.040412 2.659279 1.536456 7 H 3.548745 2.180244 1.104032 2.185444 3.359702 8 H 2.175310 1.107066 2.167622 2.832682 3.212359 9 H 2.171966 1.106395 2.168538 3.495584 3.768936 10 H 1.107174 2.181285 2.936434 3.535742 2.822059 11 H 1.104256 2.178964 3.540214 4.033057 3.422444 12 H 3.507097 2.876722 2.197014 1.107676 2.136131 13 H 4.047406 3.511395 2.200402 1.105406 2.148401 14 H 2.193701 3.024871 3.669461 3.148510 2.263077 15 H 2.910914 2.180670 1.107014 2.174664 2.695841 16 C 3.316841 4.713946 5.067044 4.807550 3.408428 17 C 2.717295 3.929881 4.145902 3.572844 2.112504 18 C 3.083049 3.784326 3.409791 2.631431 1.343268 19 C 4.247031 4.837501 4.187840 3.533249 2.623574 20 C 4.461436 5.314994 4.957805 4.678095 3.636632 21 C 4.503332 5.703263 5.701775 5.343747 4.024109 22 H 3.573202 4.743510 4.955302 4.132088 2.715129 23 H 2.877461 4.280560 4.805872 4.892922 3.650969 24 H 3.958386 5.454324 5.979754 5.675307 4.243204 25 H 5.168404 5.772933 5.066619 4.165060 3.284131 26 H 4.521748 4.774259 3.830297 3.306502 2.857661 27 H 5.535735 6.312379 5.827495 5.538559 4.609486 28 H 4.025991 4.790237 4.515757 4.589066 3.701904 29 H 5.200184 6.385220 6.298471 5.685399 4.333599 30 H 5.194263 6.444118 6.537578 6.334485 5.043955 6 7 8 9 10 6 C 0.000000 7 H 4.044761 0.000000 8 H 2.871146 2.470387 0.000000 9 H 3.494618 2.502874 1.770971 0.000000 10 H 2.173539 3.919579 3.081362 2.452015 0.000000 11 H 2.179722 4.346662 2.449690 2.515874 1.770592 12 H 2.994068 2.499866 2.719185 3.873129 4.228935 13 H 3.584964 2.574121 3.857978 4.341322 4.346930 14 H 1.096800 4.529073 2.936062 3.994585 3.066353 15 H 3.444328 1.771906 3.083413 2.480287 2.806199 16 C 2.784043 6.170433 5.378385 5.289789 2.899624 17 C 1.593340 5.223115 4.425697 4.756059 2.762239 18 C 2.111029 4.434273 4.399951 4.645554 3.042046 19 C 3.531491 5.126349 5.600025 5.543293 3.896588 20 C 4.054857 5.955134 6.210988 5.815623 3.784304 21 C 3.933483 6.780207 6.483525 6.252821 3.913255 22 H 2.213036 5.981838 5.048930 5.649628 3.793565 23 H 2.901506 5.881843 5.045397 4.653303 2.205280 24 H 3.371511 7.075003 5.992894 6.023462 3.672099 25 H 4.226295 5.951271 6.436624 6.553760 4.913473 26 H 4.033676 4.623727 5.581706 5.396647 4.155366 27 H 5.143631 6.759067 7.235776 6.760438 4.809423 28 H 4.014825 5.483299 5.786509 5.111342 3.168271 29 H 4.341029 7.364903 7.065112 7.054295 4.776530 30 H 4.829000 7.607910 7.273358 6.861245 4.466372 11 12 13 14 15 11 H 0.000000 12 H 4.293227 0.000000 13 H 5.071376 1.773108 0.000000 14 H 2.419494 3.094173 4.121850 0.000000 15 H 3.910955 3.097403 2.480488 4.292974 0.000000 16 C 3.700680 5.477122 5.361016 3.494359 4.875576 17 C 3.297802 4.105161 4.183245 2.263765 4.212340 18 C 4.010546 3.403166 2.925992 2.965491 3.328648 19 C 5.213126 4.451218 3.408428 4.432517 3.756034 20 C 5.279984 5.646758 4.720167 5.035557 4.341670 21 C 5.074376 6.156851 5.608331 4.742033 5.284283 22 H 3.997061 4.452866 4.695205 2.398919 5.150649 23 H 3.170858 5.618927 5.525217 3.707776 4.529760 24 H 4.076671 6.218144 6.291188 3.806838 5.885172 25 H 6.096538 4.947619 3.890793 4.973927 4.726278 26 H 5.576858 4.312507 2.924393 4.969173 3.251368 27 H 6.359401 6.531708 5.411932 6.112705 5.110777 28 H 4.833935 5.618956 4.722589 5.078480 3.765657 29 H 5.769139 6.403877 5.866264 4.997551 5.976148 30 H 5.646093 7.177268 6.607878 5.630104 6.030209 16 17 18 19 20 16 C 0.000000 17 C 1.520994 0.000000 18 C 2.564453 1.534979 0.000000 19 C 3.095473 2.684107 1.472028 0.000000 20 C 2.550098 2.963014 2.439378 1.544664 0.000000 21 C 1.544966 2.502984 2.808111 2.540297 1.537901 22 H 2.152500 1.110068 2.201934 3.271297 3.682713 23 H 1.105220 2.178103 3.044668 3.563558 2.835271 24 H 1.105700 2.170392 3.483652 4.072813 3.503995 25 H 3.669822 3.213534 2.141711 1.107794 2.192658 26 H 4.018154 3.546904 2.132727 1.108680 2.190668 27 H 3.504113 4.009214 3.397622 2.182450 1.103996 28 H 2.747963 3.254394 2.783873 2.180362 1.107065 29 H 2.182465 2.772759 3.054022 2.738128 2.174565 30 H 2.180933 3.463343 3.872124 3.494583 2.178590 21 22 23 24 25 21 C 0.000000 22 H 2.983899 0.000000 23 H 2.185938 3.034860 0.000000 24 H 2.182442 2.335859 1.766435 0.000000 25 H 2.902291 3.461352 4.354375 4.480546 0.000000 26 H 3.497364 4.217870 4.282456 5.057988 1.772256 27 H 2.182859 4.617348 3.790274 4.339566 2.464309 28 H 2.175728 4.186985 2.581559 3.770051 3.092492 29 H 1.107058 2.850196 3.096782 2.501846 2.664624 30 H 1.104640 3.926707 2.505595 2.506150 3.837560 26 27 28 29 30 26 H 0.000000 27 H 2.576653 0.000000 28 H 2.454525 1.770556 0.000000 29 H 3.794967 2.563519 3.089233 0.000000 30 H 4.342019 2.456546 2.563020 1.769092 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7156076 0.7167852 0.6174637 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.4892344623 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_bis_cyclohexane\bis_cyclohexene_IRC_attempt1.chk" B after Tr= 0.000014 -0.000241 -0.000083 Rot= 1.000000 -0.000092 0.000030 -0.000015 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.152437202563E-01 A.U. after 11 cycles NFock= 10 Conv=0.41D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.10D-03 Max=7.29D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.76D-04 Max=1.29D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.50D-04 Max=2.71D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.13D-05 Max=5.31D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.37D-06 Max=1.06D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.16D-06 Max=1.27D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=1.96D-07 Max=1.82D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 30 RMS=2.94D-08 Max=2.29D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.18D-09 Max=3.10D-08 NDo= 93 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 -0.001725418 0.000113598 0.000314186 2 6 -0.000250862 -0.002635244 0.000840891 3 6 0.001136374 -0.002267643 -0.000909496 4 6 0.000584666 0.000395991 -0.001635352 5 6 -0.000254179 0.001766777 -0.000560479 6 6 -0.000114615 0.001532592 0.000658226 7 1 0.000139076 -0.000290529 -0.000072637 8 1 -0.000149842 -0.000247906 0.000190051 9 1 0.000065923 -0.000361943 0.000133035 10 1 -0.000110870 0.000184578 0.000058442 11 1 -0.000381201 -0.000013765 -0.000015632 12 1 -0.000005204 0.000064239 -0.000074248 13 1 0.000153928 0.000061190 -0.000285086 14 1 0.000049673 0.000201746 0.000078043 15 1 0.000176635 -0.000215382 -0.000158570 16 6 0.003462349 0.000371502 -0.002756129 17 6 0.000256140 0.000995241 0.000344969 18 6 -0.000487277 0.001388104 0.000976018 19 6 -0.002659141 0.000432732 0.003002605 20 6 -0.001170733 0.000463525 0.001566496 21 6 0.001164617 -0.001835795 -0.001596146 22 1 -0.000109953 0.000029991 -0.000042957 23 1 0.000500505 0.000379806 -0.000193395 24 1 0.000476542 -0.000140826 -0.000539041 25 1 -0.000311695 -0.000240729 0.000305641 26 1 -0.000398089 0.000211190 0.000416131 27 1 -0.000210730 -0.000058666 0.000231698 28 1 -0.000044695 0.000299611 0.000131096 29 1 -0.000001052 -0.000411836 -0.000160285 30 1 0.000219126 -0.000172148 -0.000248074 ------------------------------------------------------------------- Cartesian Forces: Max 0.003462349 RMS 0.000955314 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 = 0.000000009 at pt 25 Maximum DWI gradient std dev = 0.003360109 at pt 71 Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17518 NET REACTION COORDINATE UP TO THIS POINT = 7.70676 # 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 1.342641 -1.416163 -0.707898 2 6 0 2.670488 -0.643262 -0.904456 3 6 0 2.586274 0.875882 -0.656461 4 6 0 2.032124 1.184201 0.750945 5 6 0 0.792303 0.402773 0.842857 6 6 0 0.712674 -1.120781 0.659341 7 1 0 3.583716 1.332544 -0.780846 8 1 0 3.436639 -1.072262 -0.230243 9 1 0 3.031835 -0.818004 -1.935439 10 1 0 0.635055 -1.137814 -1.512839 11 1 0 1.530281 -2.498627 -0.818827 12 1 0 2.755405 0.882622 1.533899 13 1 0 1.858750 2.267684 0.884625 14 1 0 1.138674 -1.749226 1.450877 15 1 0 1.929373 1.342700 -1.415454 16 6 0 -1.919730 -1.375805 -0.192466 17 6 0 -0.860006 -0.912827 0.795302 18 6 0 -0.531532 0.584294 0.705202 19 6 0 -1.441001 1.649506 0.252242 20 6 0 -2.371382 1.052024 -0.826632 21 6 0 -2.989844 -0.273139 -0.350352 22 1 0 -1.171297 -1.204853 1.819696 23 1 0 -1.471122 -1.611492 -1.174828 24 1 0 -2.394246 -2.310411 0.159258 25 1 0 -2.036133 2.058207 1.092500 26 1 0 -0.868850 2.502534 -0.164895 27 1 0 -3.164925 1.776500 -1.080104 28 1 0 -1.796011 0.880313 -1.756729 29 1 0 -3.506312 -0.114368 0.615896 30 1 0 -3.764789 -0.605867 -1.063780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548931 0.000000 3 C 2.608206 1.541555 0.000000 4 C 3.060311 2.547053 1.543675 0.000000 5 C 2.452803 2.770356 2.385397 1.468412 0.000000 6 C 1.534097 2.550788 3.037824 2.657495 1.536631 7 H 3.547270 2.180155 1.104039 2.185366 3.360486 8 H 2.175144 1.107064 2.167959 2.833199 3.212442 9 H 2.172102 1.106360 2.168769 3.496412 3.771568 10 H 1.107287 2.181215 2.931827 3.531044 2.819121 11 H 1.104193 2.179400 3.539604 4.034755 3.424023 12 H 3.507986 2.877691 2.196890 1.107746 2.135781 13 H 4.046385 3.511885 2.200307 1.105380 2.148708 14 H 2.193820 3.019471 3.664370 3.145338 2.262910 15 H 2.907957 2.180462 1.107026 2.174618 2.697472 16 C 3.303084 4.702515 5.058602 4.802167 3.404462 17 C 2.713782 3.927624 4.145352 3.572662 2.112627 18 C 3.084024 3.788248 3.414654 2.633309 1.343294 19 C 4.250748 4.847585 4.200378 3.539465 2.625037 20 C 4.460943 5.319822 4.963702 4.679432 3.635605 21 C 4.494971 5.699419 5.701494 5.343862 4.023089 22 H 3.571172 4.742963 4.957837 4.136631 2.719265 23 H 2.858922 4.261866 4.787295 4.878240 3.640249 24 H 3.939031 5.437132 5.968537 5.670552 4.240610 25 H 5.169990 5.782565 5.081673 4.175077 3.286767 26 H 4.532299 4.792692 3.850391 3.315482 2.860767 27 H 5.536224 6.319663 5.836683 5.541920 4.609182 28 H 4.028025 4.795546 4.518299 4.586436 3.699360 29 H 5.192249 6.383107 6.302308 5.690237 4.335555 30 H 5.183538 6.437357 6.534331 6.332596 5.041796 6 7 8 9 10 6 C 0.000000 7 H 4.041760 0.000000 8 H 2.865956 2.471413 0.000000 9 H 3.493289 2.502501 1.770933 0.000000 10 H 2.173633 3.915748 3.081919 2.454674 0.000000 11 H 2.179891 4.346942 2.452580 2.515150 1.770564 12 H 2.991860 2.499314 2.719898 3.873609 4.226187 13 H 3.584123 2.573672 3.858484 4.341700 4.340816 14 H 1.096791 4.522844 2.926617 3.989783 3.067747 15 H 3.442944 1.771915 3.083604 2.480816 2.799588 16 C 2.778518 6.161920 5.365096 5.278929 2.885645 17 C 1.592185 5.222317 4.420218 4.755246 2.759228 18 C 2.111263 4.438860 4.400638 4.651560 3.040771 19 C 3.532497 5.139603 5.606441 5.557051 3.898035 20 C 4.054701 5.961877 6.213001 5.824192 3.782187 21 C 3.930218 6.780503 6.477091 6.250599 3.903707 22 H 2.214235 5.984258 5.045087 5.649514 3.791199 23 H 2.893775 5.862930 5.026841 4.635167 2.185086 24 H 3.364261 7.063352 5.973604 6.004781 3.653431 25 H 4.224871 5.968142 6.442106 6.566986 4.913002 26 H 4.038439 4.644741 5.596487 5.419976 4.163030 27 H 5.143508 6.769845 7.240052 6.772213 4.808360 28 H 4.016873 5.486194 5.789934 5.120968 3.168975 29 H 4.337579 7.369731 7.059609 7.053494 4.767586 30 H 4.825137 7.605130 7.264494 6.855574 4.454576 11 12 13 14 15 11 H 0.000000 12 H 4.297568 0.000000 13 H 5.072215 1.773116 0.000000 14 H 2.422089 3.089876 4.120038 0.000000 15 H 3.907817 3.097205 2.480110 4.289646 0.000000 16 C 3.681798 5.471537 5.358363 3.491971 4.868424 17 C 3.291451 4.103701 4.185124 2.263640 4.213724 18 C 4.009756 3.402895 2.929069 2.964951 3.335928 19 C 5.213705 4.454276 3.416198 4.432023 3.772898 20 C 5.275430 5.646658 4.722314 5.035330 4.350597 21 C 5.060019 6.155816 5.611579 4.740034 5.286214 22 H 3.991764 4.456257 4.702559 2.401736 5.154645 23 H 3.149947 5.605474 5.511570 3.704637 4.510932 24 H 4.048949 6.213212 6.290714 3.803254 5.875254 25 H 6.094032 4.953350 3.906048 4.970351 4.746264 26 H 5.585255 4.318013 2.931971 4.971754 3.277066 27 H 6.355307 6.533172 5.416524 6.112084 5.123720 28 H 4.833334 5.616371 4.717926 5.080905 3.769450 29 H 5.754163 6.406701 5.876247 4.994582 5.982983 30 H 5.628526 7.174710 6.608916 5.628030 6.028604 16 17 18 19 20 16 C 0.000000 17 C 1.520871 0.000000 18 C 2.564154 1.535377 0.000000 19 C 3.095069 2.682912 1.472068 0.000000 20 C 2.549610 2.962358 2.439331 1.544850 0.000000 21 C 1.544649 2.501586 2.809392 2.541377 1.537984 22 H 2.153642 1.109758 2.202825 3.267570 3.679232 23 H 1.105365 2.177844 3.039542 3.559711 2.833025 24 H 1.105606 2.170642 3.485265 4.074097 3.504065 25 H 3.668395 3.209150 2.141552 1.107814 2.192684 26 H 4.018285 3.547780 2.133190 1.108610 2.190770 27 H 3.503631 4.007777 3.397562 2.182473 1.104003 28 H 2.748143 3.256427 2.783458 2.180288 1.107076 29 H 2.182181 2.769956 3.057027 2.740256 2.174724 30 H 2.180879 3.462394 3.872948 3.495513 2.178629 21 22 23 24 25 21 C 0.000000 22 H 2.980656 0.000000 23 H 2.185741 3.036844 0.000000 24 H 2.182868 2.339854 1.766474 0.000000 25 H 2.902854 3.453160 4.350483 4.481518 0.000000 26 H 3.498195 4.216016 4.278773 5.059283 1.772292 27 H 2.182707 4.612142 3.788987 4.339677 2.464496 28 H 2.175680 4.186765 2.579390 3.769564 3.092442 29 H 1.107061 2.844395 3.096784 2.503560 2.666207 30 H 1.104639 3.924209 2.506895 2.505929 3.838630 26 27 28 29 30 26 H 0.000000 27 H 2.576177 0.000000 28 H 2.454620 1.770563 0.000000 29 H 3.796579 2.562878 3.089315 0.000000 30 H 4.342420 2.456781 2.562225 1.769094 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7159329 0.7171059 0.6174956 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.5287921081 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_bis_cyclohexane\bis_cyclohexene_IRC_attempt1.chk" B after Tr= 0.000012 -0.000234 -0.000079 Rot= 1.000000 -0.000091 0.000031 -0.000016 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.147137891137E-01 A.U. after 11 cycles NFock= 10 Conv=0.41D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.09D-03 Max=7.28D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.75D-04 Max=1.29D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.49D-04 Max=2.70D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.13D-05 Max=5.31D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.34D-06 Max=1.05D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.15D-06 Max=1.27D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=1.96D-07 Max=1.82D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 30 RMS=2.93D-08 Max=2.29D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.17D-09 Max=3.12D-08 NDo= 93 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 -0.001527736 0.000046965 0.000362590 2 6 -0.000176176 -0.002517364 0.000811058 3 6 0.001133231 -0.002172194 -0.000887286 4 6 0.000501111 0.000432163 -0.001650726 5 6 -0.000248069 0.001669398 -0.000581823 6 6 -0.000082583 0.001446424 0.000630437 7 1 0.000137777 -0.000279207 -0.000064056 8 1 -0.000133765 -0.000232995 0.000178867 9 1 0.000063402 -0.000346148 0.000126912 10 1 -0.000094866 0.000159526 0.000056348 11 1 -0.000346273 -0.000016898 -0.000000431 12 1 -0.000010789 0.000078468 -0.000073482 13 1 0.000133893 0.000061550 -0.000289427 14 1 0.000046896 0.000194527 0.000078385 15 1 0.000179245 -0.000208052 -0.000158339 16 6 0.003239229 0.000410598 -0.002598046 17 6 0.000235503 0.000914315 0.000312684 18 6 -0.000475131 0.001275651 0.000929996 19 6 -0.002563893 0.000360568 0.002948823 20 6 -0.001165760 0.000505786 0.001544876 21 6 0.001076607 -0.001698859 -0.001602811 22 1 -0.000103047 0.000022369 -0.000043370 23 1 0.000467226 0.000361027 -0.000177808 24 1 0.000447356 -0.000121927 -0.000506202 25 1 -0.000296073 -0.000242116 0.000300118 26 1 -0.000385120 0.000197541 0.000410813 27 1 -0.000204727 -0.000049700 0.000232587 28 1 -0.000050739 0.000299197 0.000129379 29 1 -0.000012536 -0.000393174 -0.000167844 30 1 0.000215805 -0.000157438 -0.000252222 ------------------------------------------------------------------- Cartesian Forces: Max 0.003239229 RMS 0.000912941 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 = 0.000000008 at pt 25 Maximum DWI gradient std dev = 0.003469206 at pt 71 Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17518 NET REACTION COORDINATE UP TO THIS POINT = 7.88193 # 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 1.338804 -1.416117 -0.706863 2 6 0 2.670115 -0.649826 -0.902319 3 6 0 2.589289 0.870207 -0.658807 4 6 0 2.033353 1.185391 0.746527 5 6 0 0.791647 0.407101 0.841275 6 6 0 0.712480 -1.117025 0.660983 7 1 0 3.588154 1.323884 -0.782790 8 1 0 3.432766 -1.079531 -0.224600 9 1 0 3.033918 -0.828785 -1.931680 10 1 0 0.632178 -1.133090 -1.511177 11 1 0 1.519865 -2.499554 -0.818651 12 1 0 2.755012 0.885286 1.531639 13 1 0 1.862672 2.269864 0.875400 14 1 0 1.140136 -1.743183 1.453431 15 1 0 1.935036 1.336261 -1.420567 16 6 0 -1.911362 -1.374625 -0.199193 17 6 0 -0.859369 -0.910464 0.796108 18 6 0 -0.532774 0.587538 0.707631 19 6 0 -1.447730 1.650363 0.260035 20 6 0 -2.374478 1.053442 -0.822525 21 6 0 -2.987084 -0.277506 -0.354633 22 1 0 -1.174491 -1.204272 1.818485 23 1 0 -1.456363 -1.600535 -1.181081 24 1 0 -2.380931 -2.314812 0.143912 25 1 0 -2.045631 2.050712 1.102376 26 1 0 -0.880614 2.509056 -0.152142 27 1 0 -3.171493 1.775253 -1.072731 28 1 0 -1.797440 0.889768 -1.753050 29 1 0 -3.507172 -0.126503 0.610920 30 1 0 -3.758161 -0.610790 -1.071989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548481 0.000000 3 C 2.606396 1.541535 0.000000 4 C 3.059834 2.547975 1.543817 0.000000 5 C 2.453617 2.772338 2.386678 1.468518 0.000000 6 C 1.533865 2.548435 3.035349 2.655775 1.536793 7 H 3.545835 2.180049 1.104050 2.185269 3.361329 8 H 2.174981 1.107062 2.168286 2.833958 3.212736 9 H 2.172221 1.106329 2.168980 3.497260 3.774185 10 H 1.107405 2.181156 2.927459 3.526453 2.816319 11 H 1.104135 2.179809 3.538998 4.036368 3.425536 12 H 3.508988 2.878876 2.196758 1.107816 2.135431 13 H 4.045300 3.512383 2.200183 1.105361 2.148988 14 H 2.193927 3.014270 3.659426 3.142307 2.262720 15 H 2.905245 2.180244 1.107038 2.174563 2.699371 16 C 3.289838 4.691444 5.050384 4.796753 3.400497 17 C 2.710456 3.925537 4.144973 3.572520 2.112787 18 C 3.085163 3.792295 3.419698 2.635137 1.343320 19 C 4.254758 4.857837 4.213127 3.545534 2.626471 20 C 4.461006 5.324980 4.969846 4.680631 3.634603 21 C 4.487071 5.695830 5.701377 5.343913 4.022150 22 H 3.569162 4.742486 4.960492 4.141237 2.723446 23 H 2.841101 4.243745 4.769134 4.863658 3.629611 24 H 3.920192 5.420317 5.957498 5.665727 4.237968 25 H 5.171717 5.792233 5.096847 4.184916 3.289343 26 H 4.543184 4.811338 3.870758 3.324289 2.863835 27 H 5.537281 6.327277 5.846114 5.545093 4.608876 28 H 4.030836 4.801368 4.521188 4.583694 3.696872 29 H 5.184896 6.381428 6.306542 5.695337 4.337930 30 H 5.173097 6.430633 6.531018 6.330474 5.039587 6 7 8 9 10 6 C 0.000000 7 H 4.038814 0.000000 8 H 2.861051 2.472271 0.000000 9 H 3.491998 2.502221 1.770897 0.000000 10 H 2.173703 3.912169 3.082441 2.457189 0.000000 11 H 2.180040 4.347158 2.455311 2.514489 1.770538 12 H 2.989854 2.498615 2.721072 3.874327 4.223624 13 H 3.583285 2.573279 3.859228 4.342021 4.334739 14 H 1.096786 4.516678 2.917597 3.985161 3.069062 15 H 3.441817 1.771923 3.083761 2.481170 2.793447 16 C 2.773231 6.153634 5.352329 5.268324 2.872148 17 C 1.591111 5.221656 4.415070 4.754490 2.756418 18 C 2.111485 4.443604 4.401554 4.657598 3.039865 19 C 3.533511 5.153077 5.613059 5.570903 3.900105 20 C 4.054755 5.968895 6.215398 5.832988 3.780892 21 C 3.927218 6.780968 6.471060 6.248475 3.894698 22 H 2.215420 5.986735 5.041485 5.649375 3.788901 23 H 2.886323 5.844486 5.008980 4.617534 2.165519 24 H 3.357268 7.051869 5.954896 5.986396 3.635191 25 H 4.223336 5.985121 6.447645 6.580184 4.913035 26 H 4.043215 4.666074 5.611457 5.443483 4.171420 27 H 5.143567 6.780902 7.244677 6.784241 4.808181 28 H 4.019262 5.489489 5.793906 5.131019 3.170726 29 H 4.334640 7.374938 7.054721 7.052933 4.759278 30 H 4.821421 7.602299 7.255840 6.849739 4.443058 11 12 13 14 15 11 H 0.000000 12 H 4.301929 0.000000 13 H 5.072936 1.773126 0.000000 14 H 2.424592 3.085902 4.118341 0.000000 15 H 3.904888 3.096976 2.479580 4.286573 0.000000 16 C 3.663675 5.466079 5.355407 3.489791 4.861629 17 C 3.285332 4.102374 4.186918 2.263518 4.215461 18 C 4.009114 3.402526 2.931985 2.964306 3.343635 19 C 5.214594 4.457057 3.423627 4.431411 3.790275 20 C 5.271595 5.646418 4.723990 5.035237 4.359995 21 C 5.046325 6.154817 5.614465 4.738275 5.288452 22 H 3.986452 4.459767 4.709925 2.404410 5.158965 23 H 3.130100 5.592302 5.497736 3.701731 4.492629 24 H 4.022048 6.208407 6.289873 3.799936 5.865620 25 H 6.091636 4.958695 3.921018 4.966488 4.766696 26 H 5.593989 4.323138 2.939163 4.974217 3.303367 27 H 6.351958 6.534389 5.420579 6.111549 5.137153 28 H 4.833748 5.613735 4.712731 5.083631 3.773761 29 H 5.739873 6.409866 5.886234 4.992089 5.990346 30 H 5.611522 7.172067 6.609407 5.626134 6.027023 16 17 18 19 20 16 C 0.000000 17 C 1.520776 0.000000 18 C 2.563770 1.535741 0.000000 19 C 3.094575 2.681674 1.472102 0.000000 20 C 2.549221 2.961833 2.439328 1.545029 0.000000 21 C 1.544347 2.500402 2.810754 2.542461 1.538061 22 H 2.154768 1.109451 2.203720 3.263797 3.675892 23 H 1.105515 2.177585 3.034454 3.556013 2.831094 24 H 1.105517 2.170876 3.486702 4.075164 3.504166 25 H 3.666748 3.204619 2.141364 1.107837 2.192700 26 H 4.018412 3.548626 2.133644 1.108542 2.190857 27 H 3.503246 4.006439 3.397527 2.182480 1.104013 28 H 2.748622 3.258683 2.783105 2.180209 1.107086 29 H 2.181903 2.767626 3.060433 2.742567 2.174863 30 H 2.180799 3.461588 3.873778 3.496454 2.178641 21 22 23 24 25 21 C 0.000000 22 H 2.977723 0.000000 23 H 2.185527 3.038729 0.000000 24 H 2.183251 2.343714 1.766529 0.000000 25 H 2.903413 3.444796 4.346610 4.482062 0.000000 26 H 3.499021 4.214089 4.275388 5.060465 1.772331 27 H 2.182542 4.607029 3.788054 4.339797 2.464656 28 H 2.175627 4.186757 2.577808 3.769385 3.092385 29 H 1.107062 2.839226 3.096749 2.505037 2.667938 30 H 1.104644 3.922043 2.507942 2.505768 3.839819 26 27 28 29 30 26 H 0.000000 27 H 2.575670 0.000000 28 H 2.454704 1.770576 0.000000 29 H 3.798321 2.562037 3.089392 0.000000 30 H 4.342791 2.457108 2.561239 1.769100 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7162530 0.7173715 0.6174716 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.5618999438 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_bis_cyclohexane\bis_cyclohexene_IRC_attempt1.chk" B after Tr= 0.000012 -0.000228 -0.000073 Rot= 1.000000 -0.000089 0.000032 -0.000017 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.142071501745E-01 A.U. after 11 cycles NFock= 10 Conv=0.41D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.09D-03 Max=7.27D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.75D-04 Max=1.29D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.49D-04 Max=2.68D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.13D-05 Max=5.30D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.31D-06 Max=1.04D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.15D-06 Max=1.27D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=1.96D-07 Max=1.82D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 30 RMS=2.92D-08 Max=2.29D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.17D-09 Max=3.14D-08 NDo= 93 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 -0.001339130 -0.000020731 0.000405205 2 6 -0.000105158 -0.002401817 0.000786975 3 6 0.001122120 -0.002077512 -0.000864475 4 6 0.000421510 0.000463299 -0.001660088 5 6 -0.000244005 0.001575050 -0.000604298 6 6 -0.000056127 0.001363082 0.000598453 7 1 0.000135487 -0.000267492 -0.000056346 8 1 -0.000118730 -0.000218193 0.000169256 9 1 0.000061872 -0.000330797 0.000121717 10 1 -0.000079606 0.000134891 0.000053659 11 1 -0.000312391 -0.000020500 0.000013981 12 1 -0.000016054 0.000091001 -0.000072859 13 1 0.000115122 0.000061476 -0.000292279 14 1 0.000043824 0.000187527 0.000078301 15 1 0.000180349 -0.000201231 -0.000157509 16 6 0.003026409 0.000442624 -0.002449045 17 6 0.000215788 0.000839550 0.000278856 18 6 -0.000463710 0.001172479 0.000882968 19 6 -0.002469545 0.000297952 0.002892755 20 6 -0.001155237 0.000541979 0.001522978 21 6 0.000996028 -0.001566645 -0.001597672 22 1 -0.000096477 0.000015721 -0.000043805 23 1 0.000435544 0.000342829 -0.000163641 24 1 0.000419356 -0.000104911 -0.000475158 25 1 -0.000280900 -0.000242495 0.000294079 26 1 -0.000372304 0.000184720 0.000405086 27 1 -0.000198431 -0.000041809 0.000232357 28 1 -0.000055678 0.000297492 0.000128085 29 1 -0.000021800 -0.000374760 -0.000173534 30 1 0.000211874 -0.000142780 -0.000254001 ------------------------------------------------------------------- Cartesian Forces: Max 0.003026409 RMS 0.000872568 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 = 0.000000008 at pt 25 Maximum DWI gradient std dev = 0.003589765 at pt 71 Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17518 NET REACTION COORDINATE UP TO THIS POINT = 8.05711 # 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 1.335305 -1.416259 -0.705671 2 6 0 2.669918 -0.656372 -0.900144 3 6 0 2.592402 0.864533 -0.661196 4 6 0 2.034420 1.186716 0.741889 5 6 0 0.790971 0.411369 0.839558 6 6 0 0.712346 -1.113325 0.662606 7 1 0 3.592709 1.315223 -0.784585 8 1 0 3.429189 -1.086640 -0.218999 9 1 0 3.036058 -0.839560 -1.927902 10 1 0 0.629683 -1.128963 -1.509519 11 1 0 1.510071 -2.500619 -0.817999 12 1 0 2.754438 0.888458 1.529307 13 1 0 1.866169 2.272147 0.865681 14 1 0 1.141561 -1.737095 1.456095 15 1 0 1.940964 1.329753 -1.425889 16 6 0 -1.903191 -1.373313 -0.205826 17 6 0 -0.858757 -0.908194 0.796854 18 6 0 -0.534042 0.590652 0.710038 19 6 0 -1.454506 1.651095 0.268024 20 6 0 -2.377680 1.055020 -0.818292 21 6 0 -2.984412 -0.281712 -0.359080 22 1 0 -1.177618 -1.203872 1.817201 23 1 0 -1.441966 -1.589654 -1.187137 24 1 0 -2.367893 -2.318844 0.128844 25 1 0 -2.055083 2.042883 1.112517 26 1 0 -0.892486 2.515486 -0.139010 27 1 0 -3.178155 1.774206 -1.065044 28 1 0 -1.799069 0.899582 -1.749263 29 1 0 -3.508362 -0.138586 0.605583 30 1 0 -3.751390 -0.615467 -1.080617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548044 0.000000 3 C 2.604666 1.541511 0.000000 4 C 3.059358 2.548941 1.543954 0.000000 5 C 2.454436 2.774360 2.388048 1.468628 0.000000 6 C 1.533632 2.546190 3.032983 2.654120 1.536940 7 H 3.544445 2.179927 1.104065 2.185155 3.362221 8 H 2.174821 1.107059 2.168601 2.834931 3.213218 9 H 2.172324 1.106302 2.169172 3.498122 3.776781 10 H 1.107526 2.181110 2.923345 3.522001 2.813680 11 H 1.104082 2.180193 3.538400 4.037899 3.426991 12 H 3.510097 2.880256 2.196618 1.107885 2.135081 13 H 4.044169 3.512887 2.200033 1.105348 2.149240 14 H 2.194015 3.009269 3.654632 3.139420 2.262505 15 H 2.902778 2.180017 1.107049 2.174501 2.701511 16 C 3.277125 4.680748 5.042388 4.791314 3.396531 17 C 2.707327 3.923616 4.144752 3.572414 2.112977 18 C 3.086484 3.796461 3.424901 2.636911 1.343345 19 C 4.259083 4.868254 4.226061 3.551450 2.627877 20 C 4.461633 5.330461 4.976212 4.681681 3.633607 21 C 4.479652 5.692501 5.701404 5.343883 4.021270 22 H 3.567181 4.742073 4.963246 4.145889 2.727661 23 H 2.824025 4.226225 4.751398 4.849189 3.619060 24 H 3.901891 5.403903 5.946645 5.660842 4.235280 25 H 5.173607 5.801932 5.112112 4.194571 3.291864 26 H 4.554424 4.830189 3.891371 3.332925 2.866868 27 H 5.538912 6.335208 5.855760 5.548071 4.608557 28 H 4.034416 4.807686 4.524394 4.580821 3.694408 29 H 5.178123 6.380162 6.311126 5.700653 4.340675 30 H 5.162977 6.423975 6.527635 6.328111 5.037311 6 7 8 9 10 6 C 0.000000 7 H 4.035926 0.000000 8 H 2.856427 2.472968 0.000000 9 H 3.490747 2.502024 1.770861 0.000000 10 H 2.173753 3.908849 3.082931 2.459561 0.000000 11 H 2.180169 4.347315 2.457875 2.513889 1.770515 12 H 2.988051 2.497783 2.722660 3.875261 4.221260 13 H 3.582453 2.572940 3.860183 4.342288 4.328744 14 H 1.096786 4.510590 2.908999 3.980719 3.070294 15 H 3.440922 1.771933 3.083886 2.481364 2.787783 16 C 2.768176 6.145576 5.340096 5.258005 2.859155 17 C 1.590115 5.221119 4.410247 4.753798 2.753824 18 C 2.111699 4.448480 4.402683 4.663674 3.039369 19 C 3.534538 5.166737 5.619863 5.584856 3.902848 20 C 4.055002 5.976152 6.218166 5.842023 3.780451 21 C 3.924467 6.781576 6.465432 6.246476 3.886261 22 H 2.216586 5.989253 5.038108 5.649212 3.786689 23 H 2.879149 5.826519 4.991840 4.600444 2.146601 24 H 3.350530 7.040566 5.936790 5.968348 3.617390 25 H 4.221698 6.002170 6.453223 6.593356 4.913619 26 H 4.048005 4.687683 5.626596 5.467168 4.180586 27 H 5.143793 6.792196 7.249637 6.796524 4.808906 28 H 4.021954 5.493144 5.798402 5.141496 3.173533 29 H 4.332176 7.380471 7.050416 7.052614 4.751623 30 H 4.817845 7.599408 7.247421 6.843798 4.431866 11 12 13 14 15 11 H 0.000000 12 H 4.306290 0.000000 13 H 5.073547 1.773137 0.000000 14 H 2.426988 3.082250 4.116755 0.000000 15 H 3.902172 3.096718 2.478910 4.283740 0.000000 16 C 3.646358 5.460751 5.352157 3.487812 4.855166 17 C 3.279469 4.101173 4.188619 2.263393 4.217515 18 C 4.008647 3.402056 2.934734 2.963554 3.351732 19 C 5.215831 4.459558 3.430712 4.430678 3.808125 20 C 5.268508 5.646025 4.725190 5.035255 4.369821 21 C 5.033342 6.153836 5.616972 4.736734 5.290957 22 H 3.981144 4.463384 4.717281 2.406931 5.163569 23 H 3.111374 5.579419 5.483734 3.699058 4.474836 24 H 3.996018 6.203737 6.288673 3.796879 5.856253 25 H 6.089386 4.963658 3.935697 4.962339 4.787531 26 H 5.603090 4.327880 2.945980 4.976560 3.330233 27 H 6.349380 6.535355 5.424099 6.111082 5.151031 28 H 4.835187 5.611022 4.706999 5.086619 3.778553 29 H 5.726296 6.413326 5.896175 4.990029 5.998171 30 H 5.595154 7.169330 6.609340 5.624405 6.025445 16 17 18 19 20 16 C 0.000000 17 C 1.520706 0.000000 18 C 2.563306 1.536072 0.000000 19 C 3.094010 2.680399 1.472131 0.000000 20 C 2.548932 2.961424 2.439351 1.545199 0.000000 21 C 1.544059 2.499414 2.812178 2.543544 1.538132 22 H 2.155877 1.109147 2.204613 3.259978 3.672678 23 H 1.105668 2.177325 3.029412 3.552479 2.829471 24 H 1.105433 2.171097 3.487974 4.076036 3.504300 25 H 3.664900 3.199952 2.141151 1.107863 2.192708 26 H 4.018550 3.549446 2.134092 1.108474 2.190933 27 H 3.502951 4.005190 3.397506 2.182474 1.104027 28 H 2.749380 3.261128 2.782785 2.180124 1.107095 29 H 2.181631 2.765735 3.064194 2.745038 2.174985 30 H 2.180695 3.460912 3.874597 3.497401 2.178628 21 22 23 24 25 21 C 0.000000 22 H 2.975077 0.000000 23 H 2.185298 3.040519 0.000000 24 H 2.183592 2.347438 1.766597 0.000000 25 H 2.903962 3.436268 4.342770 4.482201 0.000000 26 H 3.499844 4.212088 4.272315 5.061553 1.772374 27 H 2.182367 4.602003 3.787455 4.339926 2.464802 28 H 2.175569 4.186931 2.576782 3.769498 3.092324 29 H 1.107062 2.834646 3.096682 2.506287 2.669796 30 H 1.104655 3.920188 2.508750 2.505665 3.841109 26 27 28 29 30 26 H 0.000000 27 H 2.575135 0.000000 28 H 2.454782 1.770593 0.000000 29 H 3.800175 2.561017 3.089463 0.000000 30 H 4.343136 2.457515 2.560082 1.769110 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7165682 0.7175844 0.6173925 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.5887125938 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_bis_cyclohexane\bis_cyclohexene_IRC_attempt1.chk" B after Tr= 0.000011 -0.000222 -0.000067 Rot= 1.000000 -0.000087 0.000033 -0.000018 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.137227182598E-01 A.U. after 11 cycles NFock= 10 Conv=0.43D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.09D-03 Max=7.26D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.74D-04 Max=1.29D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.49D-04 Max=2.67D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.13D-05 Max=5.30D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.28D-06 Max=1.04D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.14D-06 Max=1.26D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=1.95D-07 Max=1.81D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 30 RMS=2.91D-08 Max=2.29D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.16D-09 Max=3.17D-08 NDo= 93 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 -0.001160018 -0.000087990 0.000442552 2 6 -0.000037629 -0.002288981 0.000768031 3 6 0.001103740 -0.001984078 -0.000841435 4 6 0.000346255 0.000489726 -0.001663880 5 6 -0.000241480 0.001483973 -0.000626571 6 6 -0.000034149 0.001282771 0.000563620 7 1 0.000132288 -0.000255447 -0.000049547 8 1 -0.000104696 -0.000203571 0.000161059 9 1 0.000061222 -0.000315939 0.000117376 10 1 -0.000065125 0.000111015 0.000050565 11 1 -0.000279790 -0.000024394 0.000027489 12 1 -0.000020947 0.000101949 -0.000072391 13 1 0.000097638 0.000061008 -0.000293784 14 1 0.000040570 0.000180752 0.000077859 15 1 0.000180011 -0.000194932 -0.000156129 16 6 0.002823689 0.000468730 -0.002309308 17 6 0.000197181 0.000770162 0.000243818 18 6 -0.000452778 0.001077491 0.000835504 19 6 -0.002376126 0.000243261 0.002834109 20 6 -0.001140190 0.000572482 0.001500392 21 6 0.000921731 -0.001439083 -0.001581815 22 1 -0.000090239 0.000009878 -0.000044283 23 1 0.000405412 0.000325339 -0.000150845 24 1 0.000392559 -0.000089607 -0.000445958 25 1 -0.000266154 -0.000241976 0.000287531 26 1 -0.000359614 0.000172588 0.000398910 27 1 -0.000191907 -0.000034857 0.000231115 28 1 -0.000059676 0.000294604 0.000127078 29 1 -0.000029073 -0.000356590 -0.000177464 30 1 0.000207296 -0.000128285 -0.000253597 ------------------------------------------------------------------- Cartesian Forces: Max 0.002834109 RMS 0.000834099 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 = 0.000000008 at pt 25 Maximum DWI gradient std dev = 0.003723320 at pt 71 Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17518 NET REACTION COORDINATE UP TO THIS POINT = 8.23229 # 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 1.332155 -1.416603 -0.704324 2 6 0 2.669905 -0.662893 -0.897918 3 6 0 2.595595 0.858871 -0.663628 4 6 0 2.035321 1.188172 0.737036 5 6 0 0.790271 0.415570 0.837698 6 6 0 0.712265 -1.109687 0.664198 7 1 0 3.597351 1.306590 -0.786243 8 1 0 3.425911 -1.093567 -0.213411 9 1 0 3.038286 -0.850320 -1.924085 10 1 0 0.627583 -1.125467 -1.507880 11 1 0 1.500932 -2.501840 -0.816860 12 1 0 2.753682 0.892125 1.526895 13 1 0 1.869238 2.274525 0.855488 14 1 0 1.142937 -1.730963 1.458862 15 1 0 1.947119 1.323164 -1.431410 16 6 0 -1.895223 -1.371876 -0.212369 17 6 0 -0.858172 -0.906017 0.797531 18 6 0 -0.535336 0.593642 0.712417 19 6 0 -1.461320 1.651711 0.276202 20 6 0 -2.380978 1.056752 -0.813932 21 6 0 -2.981825 -0.285747 -0.363670 22 1 0 -1.180679 -1.203645 1.815837 23 1 0 -1.427945 -1.578856 -1.193012 24 1 0 -2.355145 -2.322522 0.114052 25 1 0 -2.064479 2.034733 1.122910 26 1 0 -0.904452 2.521822 -0.125510 27 1 0 -3.184898 1.773349 -1.057065 28 1 0 -1.800885 0.909728 -1.745357 29 1 0 -3.509846 -0.150597 0.599922 30 1 0 -3.744499 -0.619873 -1.089609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547621 0.000000 3 C 2.603021 1.541486 0.000000 4 C 3.058891 2.549943 1.544086 0.000000 5 C 2.455266 2.776413 2.389495 1.468740 0.000000 6 C 1.533399 2.544049 3.030721 2.652535 1.537074 7 H 3.543106 2.179791 1.104084 2.185026 3.363153 8 H 2.174663 1.107057 2.168902 2.836092 3.213864 9 H 2.172413 1.106279 2.169346 3.498993 3.779351 10 H 1.107648 2.181079 2.919491 3.517712 2.811227 11 H 1.104033 2.180549 3.537816 4.039350 3.428394 12 H 3.511310 2.881808 2.196471 1.107954 2.134731 13 H 4.043006 3.513392 2.199860 1.105340 2.149464 14 H 2.194082 3.004466 3.649988 3.136675 2.262261 15 H 2.900545 2.179784 1.107059 2.174434 2.703863 16 C 3.264965 4.670442 5.034611 4.785854 3.392563 17 C 2.704403 3.921859 4.144673 3.572337 2.113190 18 C 3.088003 3.800740 3.430244 2.638627 1.343369 19 C 4.263741 4.878828 4.239154 3.557209 2.629255 20 C 4.462831 5.336258 4.982773 4.682571 3.632605 21 C 4.472729 5.689439 5.701556 5.343758 4.020428 22 H 3.565234 4.741716 4.966081 4.150573 2.731896 23 H 2.807721 4.209328 4.734093 4.834847 3.608601 24 H 3.884149 5.387910 5.935981 5.655906 4.232547 25 H 5.175677 5.811654 5.127441 4.204037 3.294333 26 H 4.566030 4.849232 3.912199 3.341388 2.869870 27 H 5.541118 6.343447 5.865591 5.550848 4.608216 28 H 4.038751 4.814483 4.527887 4.577803 3.691945 29 H 5.171925 6.379286 6.316010 5.706135 4.343741 30 H 5.153217 6.417412 6.524181 6.325503 5.034958 6 7 8 9 10 6 C 0.000000 7 H 4.033100 0.000000 8 H 2.852075 2.473516 0.000000 9 H 3.489535 2.501899 1.770827 0.000000 10 H 2.173785 3.905788 3.083392 2.461792 0.000000 11 H 2.180279 4.347418 2.460270 2.513349 1.770494 12 H 2.986450 2.496831 2.724615 3.876387 4.219103 13 H 3.581629 2.572655 3.861323 4.342506 4.322865 14 H 1.096792 4.504594 2.900817 3.976457 3.071444 15 H 3.440233 1.771942 3.083981 2.481412 2.782592 16 C 2.763351 6.137742 5.328408 5.248000 2.846685 17 C 1.589192 5.220694 4.405740 4.753176 2.751462 18 C 2.111910 4.453468 4.404010 4.669790 3.039314 19 C 3.535581 5.180545 5.626837 5.598917 3.906300 20 C 4.055426 5.983611 6.221291 5.851307 3.780884 21 C 3.921950 6.782305 6.460204 6.244628 3.878424 22 H 2.217732 5.991800 5.034941 5.649028 3.784576 23 H 2.872255 5.809032 4.975444 4.583935 2.128356 24 H 3.344044 7.029451 5.919305 5.950670 3.600037 25 H 4.219965 6.019250 6.458823 6.606506 4.914785 26 H 4.052810 4.709521 5.641880 5.491029 4.190560 27 H 5.144174 6.803683 7.254912 6.809066 4.810549 28 H 4.024912 5.497121 5.803399 5.152406 3.177400 29 H 4.330150 7.386277 7.046661 7.052535 4.744630 30 H 4.814406 7.596450 7.239261 6.837809 4.421050 11 12 13 14 15 11 H 0.000000 12 H 4.310634 0.000000 13 H 5.074057 1.773149 0.000000 14 H 2.429263 3.078915 4.115277 0.000000 15 H 3.899668 3.096435 2.478116 4.281130 0.000000 16 C 3.629890 5.455553 5.348619 3.486026 4.849010 17 C 3.273878 4.100094 4.190223 2.263257 4.219844 18 C 4.008377 3.401486 2.937314 2.962696 3.360176 19 C 5.217442 4.461776 3.437453 4.429822 3.826400 20 C 5.266195 5.645468 4.725915 5.035368 4.380032 21 C 5.021112 6.152858 5.619089 4.735392 5.293690 22 H 3.975857 4.467094 4.724609 2.409292 5.168413 23 H 3.093819 5.566834 5.469581 3.696621 4.457534 24 H 3.970905 6.199209 6.287128 3.794079 5.847132 25 H 6.087311 4.968242 3.950081 4.957908 4.808721 26 H 5.612576 4.332239 2.952435 4.978777 3.357620 27 H 6.347593 6.536064 5.427092 6.110667 5.165307 28 H 4.837654 5.608210 4.700731 5.089829 3.783784 29 H 5.713450 6.417034 5.906020 4.988359 6.006392 30 H 5.579493 7.166491 6.608706 5.622834 6.023848 16 17 18 19 20 16 C 0.000000 17 C 1.520657 0.000000 18 C 2.562768 1.536374 0.000000 19 C 3.093388 2.679094 1.472155 0.000000 20 C 2.548738 2.961117 2.439387 1.545361 0.000000 21 C 1.543784 2.498605 2.813645 2.544625 1.538199 22 H 2.156964 1.108846 2.205503 3.256116 3.669577 23 H 1.105826 2.177065 3.024426 3.549121 2.828144 24 H 1.105353 2.171303 3.489091 4.076732 3.504470 25 H 3.662868 3.195162 2.140917 1.107891 2.192710 26 H 4.018713 3.550243 2.134536 1.108407 2.191001 27 H 3.502744 4.004021 3.397492 2.182457 1.104044 28 H 2.750394 3.263727 2.782477 2.180033 1.107103 29 H 2.181363 2.764251 3.068266 2.747647 2.175090 30 H 2.180569 3.460356 3.875390 3.498349 2.178591 21 22 23 24 25 21 C 0.000000 22 H 2.972695 0.000000 23 H 2.185058 3.042219 0.000000 24 H 2.183895 2.351027 1.766679 0.000000 25 H 2.904492 3.427586 4.338974 4.481959 0.000000 26 H 3.500663 4.210015 4.269562 5.062565 1.772419 27 H 2.182181 4.597059 3.787168 4.340065 2.464945 28 H 2.175509 4.187255 2.576280 3.769886 3.092261 29 H 1.107060 2.830614 3.096586 2.507322 2.671754 30 H 1.104672 3.918620 2.509335 2.505617 3.842479 26 27 28 29 30 26 H 0.000000 27 H 2.574575 0.000000 28 H 2.454861 1.770616 0.000000 29 H 3.802124 2.559837 3.089526 0.000000 30 H 4.343455 2.457992 2.558773 1.769124 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7168797 0.7177468 0.6172594 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.6094080955 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_bis_cyclohexane\bis_cyclohexene_IRC_attempt1.chk" B after Tr= 0.000011 -0.000217 -0.000059 Rot= 1.000000 -0.000085 0.000034 -0.000018 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.132594601043E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.09D-03 Max=7.24D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.73D-04 Max=1.29D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.48D-04 Max=2.66D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.13D-05 Max=5.29D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.25D-06 Max=1.03D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.14D-06 Max=1.26D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=1.95D-07 Max=1.81D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 30 RMS=2.91D-08 Max=2.29D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.15D-09 Max=3.20D-08 NDo= 93 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 -0.000990756 -0.000153544 0.000475078 2 6 0.000026481 -0.002179143 0.000753662 3 6 0.001078839 -0.001892270 -0.000818469 4 6 0.000275612 0.000511750 -0.001662537 5 6 -0.000240043 0.001396298 -0.000647581 6 6 -0.000015799 0.001205596 0.000527050 7 1 0.000128276 -0.000243138 -0.000043665 8 1 -0.000091636 -0.000189192 0.000154131 9 1 0.000061342 -0.000301610 0.000113819 10 1 -0.000051446 0.000088170 0.000047229 11 1 -0.000248661 -0.000028416 0.000040003 12 1 -0.000025434 0.000111417 -0.000072080 13 1 0.000081441 0.000060185 -0.000294072 14 1 0.000037223 0.000174189 0.000077111 15 1 0.000178320 -0.000189146 -0.000154251 16 6 0.002630919 0.000489862 -0.002178839 17 6 0.000179793 0.000705521 0.000207943 18 6 -0.000442121 0.000989755 0.000788096 19 6 -0.002283607 0.000195184 0.002772667 20 6 -0.001121530 0.000597685 0.001476854 21 6 0.000852800 -0.001316219 -0.001556358 22 1 -0.000084338 0.000004706 -0.000044815 23 1 0.000376797 0.000308648 -0.000139350 24 1 0.000366977 -0.000075864 -0.000418620 25 1 -0.000251811 -0.000240640 0.000280490 26 1 -0.000347017 0.000161031 0.000392246 27 1 -0.000185216 -0.000028722 0.000228982 28 1 -0.000062887 0.000290648 0.000126238 29 1 -0.000034574 -0.000338678 -0.000179751 30 1 0.000202057 -0.000114062 -0.000251211 ------------------------------------------------------------------- Cartesian Forces: Max 0.002772667 RMS 0.000797446 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 = 0.000000007 at pt 25 Maximum DWI gradient std dev = 0.003870354 at pt 71 Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17518 NET REACTION COORDINATE UP TO THIS POINT = 8.40747 # 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 1.329363 -1.417160 -0.702824 2 6 0 2.670082 -0.669382 -0.895628 3 6 0 2.598848 0.853227 -0.666100 4 6 0 2.036054 1.189755 0.731973 5 6 0 0.789545 0.419701 0.835693 6 6 0 0.712232 -1.106115 0.665749 7 1 0 3.602048 1.298015 -0.787782 8 1 0 3.422933 -1.100289 -0.207803 9 1 0 3.040631 -0.861061 -1.920207 10 1 0 0.625888 -1.122627 -1.506274 11 1 0 1.492474 -2.503232 -0.815229 12 1 0 2.752745 0.896272 1.524398 13 1 0 1.871878 2.276989 0.844843 14 1 0 1.144256 -1.724790 1.461726 15 1 0 1.953462 1.316484 -1.437120 16 6 0 -1.887467 -1.370318 -0.218826 17 6 0 -0.857613 -0.903933 0.798127 18 6 0 -0.536657 0.596508 0.714760 19 6 0 -1.468163 1.652216 0.284559 20 6 0 -2.384365 1.058633 -0.809447 21 6 0 -2.979322 -0.289600 -0.368378 22 1 0 -1.183671 -1.203585 1.814386 23 1 0 -1.414312 -1.568140 -1.198721 24 1 0 -2.342700 -2.325857 0.099526 25 1 0 -2.073804 2.026281 1.133536 26 1 0 -0.916500 2.528059 -0.111655 27 1 0 -3.191708 1.772673 -1.048815 28 1 0 -1.802876 0.920178 -1.741324 29 1 0 -3.511584 -0.162511 0.593974 30 1 0 -3.737514 -0.623983 -1.098912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547214 0.000000 3 C 2.601461 1.541459 0.000000 4 C 3.058441 2.550973 1.544214 0.000000 5 C 2.456115 2.778488 2.391006 1.468852 0.000000 6 C 1.533165 2.542009 3.028559 2.651020 1.537197 7 H 3.541820 2.179642 1.104106 2.184882 3.364116 8 H 2.174509 1.107055 2.169189 2.837413 3.214652 9 H 2.172488 1.106259 2.169502 3.499868 3.781894 10 H 1.107771 2.181065 2.915898 3.513605 2.808980 11 H 1.103989 2.180878 3.537248 4.040726 3.429751 12 H 3.512621 2.883510 2.196320 1.108023 2.134383 13 H 4.041823 3.513897 2.199667 1.105338 2.149662 14 H 2.194124 2.999858 3.645498 3.134073 2.261986 15 H 2.898534 2.179546 1.107069 2.174361 2.706400 16 C 3.253374 4.660538 5.027050 4.780377 3.388594 17 C 2.701689 3.920261 4.144719 3.572284 2.113421 18 C 3.089731 3.805128 3.435705 2.640280 1.343389 19 C 4.268741 4.889553 4.252378 3.562806 2.630606 20 C 4.464605 5.342367 4.989504 4.683297 3.631586 21 C 4.466320 5.686650 5.701814 5.343525 4.019608 22 H 3.563327 4.741409 4.968978 4.155276 2.736143 23 H 2.792215 4.193078 4.717220 4.820642 3.598241 24 H 3.866981 5.372357 5.925509 5.650929 4.229774 25 H 5.177939 5.821388 5.142804 4.213308 3.296752 26 H 4.578006 4.868450 3.933210 3.349678 2.872843 27 H 5.543900 6.351982 5.875576 5.553422 4.607849 28 H 4.043829 4.821747 4.531640 4.574632 3.689463 29 H 5.166294 6.378779 6.321146 5.711738 4.347080 30 H 5.143857 6.410980 6.520657 6.322648 5.032518 6 7 8 9 10 6 C 0.000000 7 H 4.030338 0.000000 8 H 2.847987 2.473928 0.000000 9 H 3.488361 2.501836 1.770795 0.000000 10 H 2.173801 3.902981 3.083826 2.463887 0.000000 11 H 2.180370 4.347474 2.462496 2.512865 1.770475 12 H 2.985050 2.495774 2.726890 3.877680 4.217160 13 H 3.580817 2.572419 3.862621 4.342677 4.317132 14 H 1.096806 4.498708 2.893043 3.972371 3.072511 15 H 3.439723 1.771953 3.084049 2.481333 2.777858 16 C 2.758751 6.130129 5.317272 5.238338 2.834753 17 C 1.588337 5.220369 4.401537 4.752629 2.749339 18 C 2.112119 4.458544 4.405518 4.675953 3.039724 19 C 3.536639 5.194460 5.633962 5.613090 3.910484 20 C 4.056013 5.991236 6.224759 5.860852 3.782206 21 C 3.919653 6.783130 6.455375 6.242962 3.871212 22 H 2.218854 5.994362 5.031969 5.648825 3.782570 23 H 2.865642 5.792027 4.959813 4.568043 2.110803 24 H 3.337812 7.018532 5.902456 5.933397 3.583137 25 H 4.218142 6.036318 6.464422 6.619632 4.916559 26 H 4.057628 4.731535 5.657282 5.515059 4.201361 27 H 5.144695 6.815317 7.260488 6.821871 4.813114 28 H 4.028105 5.501382 5.808877 5.163755 3.182325 29 H 4.328528 7.392302 7.043422 7.052701 4.738305 30 H 4.811104 7.593421 7.231387 6.831836 4.410654 11 12 13 14 15 11 H 0.000000 12 H 4.314947 0.000000 13 H 5.074476 1.773161 0.000000 14 H 2.431410 3.075895 4.113905 0.000000 15 H 3.897370 3.096130 2.477212 4.278723 0.000000 16 C 3.614304 5.450489 5.344803 3.484429 4.843127 17 C 3.268576 4.099133 4.191727 2.263106 4.222408 18 C 4.008320 3.400814 2.939724 2.961731 3.368923 19 C 5.219450 4.463711 3.443855 4.428840 3.845051 20 C 5.264674 5.644740 4.726169 5.035557 4.390581 21 C 5.009671 6.151868 5.620804 4.734231 5.296610 22 H 3.970606 4.470891 4.731891 2.411486 5.173456 23 H 3.077477 5.554554 5.455293 3.694426 4.440697 24 H 3.946745 6.194831 6.285250 3.791534 5.838231 25 H 6.085435 4.972451 3.964166 4.953196 4.830213 26 H 5.622461 4.336214 2.958543 4.980860 3.385477 27 H 6.346612 6.536514 5.429565 6.110290 5.179929 28 H 4.841148 5.605282 4.693934 5.093227 3.789416 29 H 5.701352 6.420944 5.915721 4.987038 6.014939 30 H 5.564605 7.163546 6.607504 5.621416 6.022210 16 17 18 19 20 16 C 0.000000 17 C 1.520628 0.000000 18 C 2.562162 1.536648 0.000000 19 C 3.092721 2.677765 1.472174 0.000000 20 C 2.548635 2.960901 2.439424 1.545515 0.000000 21 C 1.543523 2.497957 2.815136 2.545698 1.538262 22 H 2.158027 1.108551 2.206386 3.252216 3.666578 23 H 1.105986 2.176807 3.019502 3.545944 2.827097 24 H 1.105278 2.171496 3.490060 4.077269 3.504674 25 H 3.660667 3.190262 2.140665 1.107920 2.192709 26 H 4.018906 3.551020 2.134978 1.108341 2.191062 27 H 3.502616 4.002926 3.397478 2.182430 1.104062 28 H 2.751640 3.266453 2.782161 2.179935 1.107111 29 H 2.181100 2.763140 3.072603 2.750371 2.175180 30 H 2.180422 3.459908 3.876144 3.499290 2.178532 21 22 23 24 25 21 C 0.000000 22 H 2.970553 0.000000 23 H 2.184809 3.043831 0.000000 24 H 2.184162 2.354482 1.766773 0.000000 25 H 2.904998 3.418761 4.335230 4.481359 0.000000 26 H 3.501478 4.207872 4.267128 5.063511 1.772466 27 H 2.181989 4.592193 3.787168 4.340213 2.465092 28 H 2.175447 4.187703 2.576262 3.770528 3.092198 29 H 1.107057 2.827086 3.096466 2.508153 2.673789 30 H 1.104693 3.917315 2.509714 2.505621 3.843911 26 27 28 29 30 26 H 0.000000 27 H 2.573994 0.000000 28 H 2.454947 1.770642 0.000000 29 H 3.804148 2.558518 3.089582 0.000000 30 H 4.343750 2.458531 2.557333 1.769142 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7171897 0.7178607 0.6170735 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.6241884094 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_bis_cyclohexane\bis_cyclohexene_IRC_attempt1.chk" B after Tr= 0.000012 -0.000211 -0.000051 Rot= 1.000000 -0.000083 0.000034 -0.000019 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.128163918419E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.08D-03 Max=7.23D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.73D-04 Max=1.29D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.48D-04 Max=2.64D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.13D-05 Max=5.29D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.22D-06 Max=1.03D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.13D-06 Max=1.26D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=1.95D-07 Max=1.80D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 30 RMS=2.90D-08 Max=2.29D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.15D-09 Max=3.23D-08 NDo= 93 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 -0.000831632 -0.000216332 0.000503160 2 6 0.000087152 -0.002072506 0.000743332 3 6 0.001048187 -0.001802383 -0.000795797 4 6 0.000209735 0.000529662 -0.001656478 5 6 -0.000239304 0.001312071 -0.000666515 6 6 -0.000000424 0.001131575 0.000489647 7 1 0.000123558 -0.000230638 -0.000038686 8 1 -0.000079531 -0.000175110 0.000148337 9 1 0.000062124 -0.000287833 0.000110980 10 1 -0.000038580 0.000066568 0.000043787 11 1 -0.000219157 -0.000032424 0.000051465 12 1 -0.000029491 0.000119510 -0.000071920 13 1 0.000066509 0.000059040 -0.000293265 14 1 0.000033848 0.000167823 0.000076098 15 1 0.000175385 -0.000183846 -0.000151926 16 6 0.002447989 0.000506797 -0.002057484 17 6 0.000163670 0.000645122 0.000171634 18 6 -0.000431555 0.000908486 0.000741157 19 6 -0.002191928 0.000152668 0.002708288 20 6 -0.001100050 0.000617983 0.001452204 21 6 0.000788513 -0.001198194 -0.001522421 22 1 -0.000078771 0.000000099 -0.000045402 23 1 0.000349670 0.000292817 -0.000129074 24 1 0.000342625 -0.000063538 -0.000393138 25 1 -0.000237844 -0.000238547 0.000272980 26 1 -0.000334480 0.000149960 0.000385060 27 1 -0.000178428 -0.000023302 0.000226087 28 1 -0.000065451 0.000285747 0.000125463 29 1 -0.000038511 -0.000321057 -0.000180514 30 1 0.000196172 -0.000100217 -0.000247059 ------------------------------------------------------------------- Cartesian Forces: Max 0.002708288 RMS 0.000762526 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 = 0.000000007 at pt 24 Maximum DWI gradient std dev = 0.004030913 at pt 71 Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17518 NET REACTION COORDINATE UP TO THIS POINT = 8.58265 # 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 1.326936 -1.417939 -0.701176 2 6 0 2.670454 -0.675832 -0.893261 3 6 0 2.602145 0.847610 -0.668614 4 6 0 2.036617 1.191460 0.726707 5 6 0 0.788788 0.423757 0.833540 6 6 0 0.712242 -1.102612 0.667251 7 1 0 3.606770 1.289527 -0.789219 8 1 0 3.420255 -1.106786 -0.202144 9 1 0 3.043121 -0.871779 -1.916246 10 1 0 0.624607 -1.120459 -1.504711 11 1 0 1.484715 -2.504808 -0.813106 12 1 0 2.751630 0.900885 1.521808 13 1 0 1.874091 2.279533 0.833765 14 1 0 1.145509 -1.718578 1.464681 15 1 0 1.959952 1.309700 -1.443007 16 6 0 -1.879926 -1.368644 -0.225204 17 6 0 -0.857080 -0.901942 0.798635 18 6 0 -0.538003 0.599253 0.717061 19 6 0 -1.475026 1.652617 0.293085 20 6 0 -2.387832 1.060659 -0.804838 21 6 0 -2.976902 -0.293262 -0.373178 22 1 0 -1.186595 -1.203689 1.812841 23 1 0 -1.401076 -1.557507 -1.204283 24 1 0 -2.330567 -2.328863 0.085256 25 1 0 -2.083047 2.017542 1.144376 26 1 0 -0.928612 2.534193 -0.097462 27 1 0 -3.198574 1.772169 -1.040311 28 1 0 -1.805033 0.930904 -1.737158 29 1 0 -3.513539 -0.174308 0.587778 30 1 0 -3.730463 -0.627775 -1.108468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546822 0.000000 3 C 2.599986 1.541430 0.000000 4 C 3.058015 2.552024 1.544337 0.000000 5 C 2.456990 2.780576 2.392568 1.468964 0.000000 6 C 1.532929 2.540065 3.026488 2.649579 1.537307 7 H 3.540587 2.179483 1.104132 2.184726 3.365104 8 H 2.174358 1.107053 2.169462 2.838865 3.215559 9 H 2.172550 1.106243 2.169641 3.500744 3.784409 10 H 1.107894 2.181067 2.912560 3.509696 2.806952 11 H 1.103951 2.181182 3.536698 4.042031 3.431071 12 H 3.514022 2.885340 2.196164 1.108090 2.134037 13 H 4.040633 3.514398 2.199456 1.105341 2.149834 14 H 2.194136 2.995441 3.641162 3.131613 2.261678 15 H 2.896729 2.179305 1.107078 2.174286 2.709094 16 C 3.242367 4.651048 5.019697 4.774890 3.384624 17 C 2.699187 3.918818 4.144875 3.572252 2.113664 18 C 3.091675 3.809616 3.441265 2.641869 1.343407 19 C 4.274091 4.900418 4.265703 3.568239 2.631928 20 C 4.466956 5.348783 4.996380 4.683854 3.630543 21 C 4.460438 5.684143 5.702161 5.343175 4.018795 22 H 3.561463 4.741144 4.971920 4.159990 2.740392 23 H 2.777525 4.177492 4.700777 4.806587 3.587985 24 H 3.850401 5.357259 5.915230 5.645922 4.226964 25 H 5.180403 5.831123 5.158168 4.222379 3.299122 26 H 4.590349 4.887824 3.954367 3.357792 2.875790 27 H 5.547255 6.360803 5.885686 5.555790 4.607450 28 H 4.049636 4.829466 4.535630 4.571301 3.686949 29 H 5.161222 6.378618 6.326486 5.717416 4.350643 30 H 5.134933 6.404714 6.517066 6.319548 5.029985 6 7 8 9 10 6 C 0.000000 7 H 4.027644 0.000000 8 H 2.844151 2.474219 0.000000 9 H 3.487224 2.501826 1.770764 0.000000 10 H 2.173803 3.900417 3.084236 2.465848 0.000000 11 H 2.180441 4.347489 2.464559 2.512435 1.770459 12 H 2.983852 2.494625 2.729435 3.879114 4.215433 13 H 3.580017 2.572229 3.864050 4.342805 4.311569 14 H 1.096827 4.492946 2.885665 3.968459 3.073495 15 H 3.439363 1.771963 3.084093 2.481141 2.773558 16 C 2.754376 6.122729 5.306696 5.229043 2.823371 17 C 1.587546 5.220131 4.397626 4.752163 2.747463 18 C 2.112330 4.463687 4.407189 4.682167 3.040615 19 C 3.537715 5.208442 5.641217 5.627377 3.915415 20 C 4.056753 5.998989 6.228558 5.870672 3.784427 21 C 3.917567 6.784028 6.450945 6.241507 3.864646 22 H 2.219950 5.996931 5.029176 5.648606 3.780679 23 H 2.859315 5.775500 4.944963 4.552801 2.093958 24 H 3.331831 7.007811 5.886257 5.916555 3.566693 25 H 4.216236 6.053330 6.469998 6.632735 4.918953 26 H 4.062454 4.753673 5.672771 5.539249 4.212994 27 H 5.145349 6.827056 7.266347 6.834945 4.816604 28 H 4.031506 5.505888 5.814815 5.175551 3.188302 29 H 4.327273 7.398494 7.040666 7.053112 4.732649 30 H 4.807939 7.590319 7.223825 6.825942 4.400726 11 12 13 14 15 11 H 0.000000 12 H 4.319218 0.000000 13 H 5.074812 1.773175 0.000000 14 H 2.433419 3.073187 4.112637 0.000000 15 H 3.895266 3.095806 2.476214 4.276498 0.000000 16 C 3.599626 5.445561 5.340717 3.483019 4.837483 17 C 3.263570 4.098287 4.193127 2.262935 4.225162 18 C 4.008490 3.400043 2.941966 2.960657 3.377930 19 C 5.221868 4.465365 3.449920 4.427730 3.864024 20 C 5.263957 5.643836 4.725957 5.035809 4.401421 21 C 4.999050 6.150857 5.622110 4.733236 5.299675 22 H 3.965401 4.474768 4.739116 2.413510 5.178651 23 H 3.062383 5.542584 5.440886 3.692479 4.424294 24 H 3.923568 6.190613 6.283052 3.789243 5.829519 25 H 6.083774 4.976292 3.977947 4.948208 4.851952 26 H 5.632745 4.339806 2.964318 4.982803 3.413748 27 H 6.346444 6.536706 5.431529 6.109939 5.194847 28 H 4.845660 5.602226 4.686619 5.096785 3.795408 29 H 5.690013 6.425013 5.925235 4.986026 6.023742 30 H 5.550547 7.160495 6.605735 5.620146 6.020511 16 17 18 19 20 16 C 0.000000 17 C 1.520616 0.000000 18 C 2.561491 1.536896 0.000000 19 C 3.092019 2.676417 1.472189 0.000000 20 C 2.548618 2.960765 2.439454 1.545660 0.000000 21 C 1.543275 2.497456 2.816635 2.546759 1.538322 22 H 2.159062 1.108262 2.207262 3.248281 3.663671 23 H 1.106148 2.176552 3.014643 3.542947 2.826312 24 H 1.105208 2.171677 3.490892 4.077662 3.504912 25 H 3.658314 3.185265 2.140397 1.107951 2.192705 26 H 4.019135 3.551778 2.135419 1.108274 2.191120 27 H 3.502561 4.001898 3.397458 2.182397 1.104082 28 H 2.753095 3.269279 2.781824 2.179830 1.107118 29 H 2.180841 2.762370 3.077161 2.753185 2.175255 30 H 2.180259 3.459558 3.876848 3.500219 2.178453 21 22 23 24 25 21 C 0.000000 22 H 2.968629 0.000000 23 H 2.184555 3.045362 0.000000 24 H 2.184396 2.357804 1.766877 0.000000 25 H 2.905471 3.409809 4.331542 4.480428 0.000000 26 H 3.502286 4.205659 4.265007 5.064403 1.772515 27 H 2.181791 4.587403 3.787431 4.340369 2.465252 28 H 2.175385 4.188250 2.576689 3.771400 3.092137 29 H 1.107052 2.824017 3.096324 2.508796 2.675876 30 H 1.104719 3.916247 2.509906 2.505671 3.845385 26 27 28 29 30 26 H 0.000000 27 H 2.573397 0.000000 28 H 2.455046 1.770672 0.000000 29 H 3.806228 2.557078 3.089629 0.000000 30 H 4.344024 2.459122 2.555780 1.769163 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7175010 0.7179280 0.6168365 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.6332797770 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_bis_cyclohexane\bis_cyclohexene_IRC_attempt1.chk" B after Tr= 0.000012 -0.000205 -0.000043 Rot= 1.000000 -0.000080 0.000035 -0.000020 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.123925775109E-01 A.U. after 11 cycles NFock= 10 Conv=0.50D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.08D-03 Max=7.21D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.72D-04 Max=1.29D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.47D-04 Max=2.63D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.12D-05 Max=5.29D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.21D-06 Max=1.02D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.12D-06 Max=1.26D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=1.95D-07 Max=1.80D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 30 RMS=2.89D-08 Max=2.30D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.14D-09 Max=3.28D-08 NDo= 93 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 -0.000682863 -0.000275495 0.000527124 2 6 0.000144303 -0.001969208 0.000736527 3 6 0.001012577 -0.001714648 -0.000773575 4 6 0.000148682 0.000543728 -0.001646088 5 6 -0.000238925 0.001231279 -0.000682783 6 6 0.000012476 0.001060684 0.000452145 7 1 0.000118243 -0.000218023 -0.000034577 8 1 -0.000068365 -0.000161370 0.000143549 9 1 0.000063455 -0.000274621 0.000108792 10 1 -0.000026532 0.000046367 0.000040349 11 1 -0.000191388 -0.000036292 0.000061833 12 1 -0.000033109 0.000126331 -0.000071901 13 1 0.000052806 0.000057609 -0.000291476 14 1 0.000030493 0.000161629 0.000074852 15 1 0.000171330 -0.000178990 -0.000149204 16 6 0.002274798 0.000520163 -0.001944971 17 6 0.000148811 0.000588562 0.000135294 18 6 -0.000420932 0.000833024 0.000695033 19 6 -0.002101014 0.000114883 0.002640909 20 6 -0.001076446 0.000633761 0.001426387 21 6 0.000728317 -0.001085201 -0.001481126 22 1 -0.000073539 -0.000004022 -0.000046035 23 1 0.000324010 0.000277879 -0.000119922 24 1 0.000319513 -0.000052500 -0.000369475 25 1 -0.000224229 -0.000235739 0.000265037 26 1 -0.000321971 0.000139314 0.000377321 27 1 -0.000171604 -0.000018509 0.000222557 28 1 -0.000067490 0.000280023 0.000124667 29 1 -0.000041085 -0.000303768 -0.000179882 30 1 0.000189679 -0.000086851 -0.000241361 ------------------------------------------------------------------- Cartesian Forces: Max 0.002640909 RMS 0.000729255 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 = 0.000000007 at pt 24 Maximum DWI gradient std dev = 0.004203877 at pt 71 Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17518 NET REACTION COORDINATE UP TO THIS POINT = 8.75783 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.324879 -1.418944 -0.699380 2 6 0 2.671027 -0.682236 -0.890805 3 6 0 2.605465 0.842027 -0.671169 4 6 0 2.037007 1.193283 0.721244 5 6 0 0.788000 0.427733 0.831241 6 6 0 0.712293 -1.099182 0.668696 7 1 0 3.611485 1.281155 -0.790576 8 1 0 3.417874 -1.113037 -0.196404 9 1 0 3.045784 -0.882471 -1.912180 10 1 0 0.623746 -1.118971 -1.503202 11 1 0 1.477668 -2.506575 -0.810491 12 1 0 2.750341 0.905948 1.519119 13 1 0 1.875881 2.282148 0.822275 14 1 0 1.146689 -1.712333 1.467720 15 1 0 1.966547 1.302802 -1.449060 16 6 0 -1.872606 -1.366857 -0.231511 17 6 0 -0.856572 -0.900044 0.799045 18 6 0 -0.539375 0.601878 0.719314 19 6 0 -1.481898 1.652916 0.301766 20 6 0 -2.391375 1.062823 -0.800109 21 6 0 -2.974566 -0.296723 -0.378048 22 1 0 -1.189450 -1.203952 1.811196 23 1 0 -1.388246 -1.546953 -1.209716 24 1 0 -2.318754 -2.331554 0.071227 25 1 0 -2.092191 2.008535 1.155408 26 1 0 -0.940770 2.540213 -0.082952 27 1 0 -3.205485 1.771830 -1.031573 28 1 0 -1.807350 0.941878 -1.732855 29 1 0 -3.515675 -0.185965 0.581372 30 1 0 -3.723376 -0.631231 -1.118221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546447 0.000000 3 C 2.598593 1.541400 0.000000 4 C 3.057618 2.553087 1.544455 0.000000 5 C 2.457896 2.782672 2.394171 1.469076 0.000000 6 C 1.532690 2.538213 3.024505 2.648212 1.537407 7 H 3.539410 2.179314 1.104160 2.184560 3.366108 8 H 2.174211 1.107051 2.169720 2.840419 3.216560 9 H 2.172603 1.106229 2.169765 3.501615 3.786896 10 H 1.108016 2.181084 2.909467 3.505993 2.805155 11 H 1.103917 2.181461 3.536167 4.043269 3.432359 12 H 3.515509 2.887274 2.196005 1.108157 2.133694 13 H 4.039445 3.514893 2.199231 1.105349 2.149981 14 H 2.194118 2.991212 3.636981 3.129297 2.261337 15 H 2.895109 2.179062 1.107087 2.174208 2.711916 16 C 3.231954 4.641981 5.012544 4.769396 3.380654 17 C 2.696898 3.917523 4.145123 3.572237 2.113918 18 C 3.093841 3.814199 3.446902 2.643390 1.343421 19 C 4.279791 4.911410 4.279098 3.573502 2.633221 20 C 4.469883 5.355499 5.003377 4.684240 3.629472 21 C 4.455093 5.681924 5.702580 5.342698 4.017974 22 H 3.559644 4.740916 4.974892 4.164704 2.744635 23 H 2.763670 4.162588 4.684761 4.792688 3.577839 24 H 3.834417 5.342628 5.905142 5.640891 4.224122 25 H 5.183070 5.840846 5.173500 4.231243 3.301443 26 H 4.603050 4.907330 3.975628 3.365726 2.878710 27 H 5.551179 6.369902 5.895894 5.557950 4.607017 28 H 4.056157 4.837630 4.539833 4.567810 3.684396 29 H 5.156697 6.378783 6.331981 5.723126 4.354386 30 H 5.126479 6.398649 6.513414 6.316209 5.027357 6 7 8 9 10 6 C 0.000000 7 H 4.025021 0.000000 8 H 2.840555 2.474405 0.000000 9 H 3.486124 2.501857 1.770734 0.000000 10 H 2.173792 3.898080 3.084624 2.467684 0.000000 11 H 2.180493 4.347468 2.466466 2.512055 1.770445 12 H 2.982852 2.493399 2.732201 3.880663 4.213921 13 H 3.579234 2.572080 3.865583 4.342894 4.306192 14 H 1.096856 4.487326 2.878671 3.964714 3.074398 15 H 3.439123 1.771974 3.084116 2.480857 2.769662 16 C 2.750224 6.115536 5.296682 5.220138 2.812547 17 C 1.586816 5.219968 4.393993 4.751782 2.745835 18 C 2.112544 4.468873 4.409001 4.688435 3.041997 19 C 3.538807 5.222449 5.648578 5.641777 3.921097 20 C 4.057636 6.006837 6.232672 5.880780 3.787547 21 C 3.915679 6.784980 6.446910 6.240295 3.858744 22 H 2.221016 5.999496 5.026545 5.648371 3.778907 23 H 2.853278 5.759443 4.930910 4.538239 2.077839 24 H 3.326103 6.997293 5.870716 5.900171 3.550703 25 H 4.214253 6.070244 6.475525 6.645811 4.921973 26 H 4.067283 4.775876 5.688311 5.563584 4.225452 27 H 5.146126 6.838854 7.272472 6.848296 4.821014 28 H 4.035093 5.510606 5.821196 5.187805 3.195320 29 H 4.326350 7.404802 7.038359 7.053770 4.727658 30 H 4.804915 7.587144 7.216601 6.820192 4.391306 11 12 13 14 15 11 H 0.000000 12 H 4.323436 0.000000 13 H 5.075073 1.773189 0.000000 14 H 2.435286 3.070788 4.111472 0.000000 15 H 3.893344 3.095466 2.475137 4.274437 0.000000 16 C 3.585877 5.440772 5.336371 3.481793 4.832040 17 C 3.258869 4.097553 4.194423 2.262740 4.228062 18 C 4.008896 3.399174 2.944040 2.959476 3.387150 19 C 5.224702 4.466739 3.455653 4.426490 3.883265 20 C 5.264048 5.642754 4.725288 5.036113 4.412506 21 C 4.989272 6.149815 5.623004 4.732393 5.302843 22 H 3.960252 4.478722 4.746273 2.415361 5.183956 23 H 3.048560 5.530928 5.426373 3.690787 4.408290 24 H 3.901394 6.186561 6.280548 3.787205 5.820964 25 H 6.082341 4.979770 3.991420 4.942949 4.873877 26 H 5.643424 4.343013 2.969774 4.984598 3.442374 27 H 6.347090 6.536639 5.432997 6.109605 5.210010 28 H 4.851178 5.599034 4.678803 5.100477 3.801724 29 H 5.679436 6.429199 5.934516 4.985283 6.032731 30 H 5.537370 7.157339 6.603406 5.619021 6.018734 16 17 18 19 20 16 C 0.000000 17 C 1.520620 0.000000 18 C 2.560760 1.537121 0.000000 19 C 3.091289 2.675055 1.472201 0.000000 20 C 2.548680 2.960702 2.439470 1.545796 0.000000 21 C 1.543041 2.497086 2.818127 2.547802 1.538380 22 H 2.160068 1.107980 2.208128 3.244318 3.660848 23 H 1.106311 2.176301 3.009852 3.540128 2.825769 24 H 1.105142 2.171846 3.491594 4.077926 3.505181 25 H 3.655823 3.180186 2.140117 1.107984 2.192699 26 H 4.019402 3.552517 2.135858 1.108207 2.191175 27 H 3.502574 4.000933 3.397430 2.182358 1.104103 28 H 2.754733 3.272181 2.781454 2.179719 1.107126 29 H 2.180587 2.761905 3.081896 2.756068 2.175319 30 H 2.180080 3.459296 3.877492 3.501130 2.178357 21 22 23 24 25 21 C 0.000000 22 H 2.966899 0.000000 23 H 2.184298 3.046815 0.000000 24 H 2.184600 2.360997 1.766992 0.000000 25 H 2.905906 3.400746 4.327915 4.479192 0.000000 26 H 3.503086 4.203381 4.263186 5.065247 1.772565 27 H 2.181589 4.582687 3.787930 4.340533 2.465429 28 H 2.175322 4.188876 2.577519 3.772480 3.092079 29 H 1.107047 2.821363 3.096165 2.509267 2.677994 30 H 1.104748 3.915389 2.509930 2.505763 3.846884 26 27 28 29 30 26 H 0.000000 27 H 2.572786 0.000000 28 H 2.455161 1.770706 0.000000 29 H 3.808347 2.555537 3.089668 0.000000 30 H 4.344275 2.459760 2.554134 1.769186 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7178173 0.7179503 0.6165502 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.6369324357 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_bis_cyclohexane\bis_cyclohexene_IRC_attempt1.chk" B after Tr= 0.000013 -0.000199 -0.000034 Rot= 1.000000 -0.000078 0.000036 -0.000021 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.119871282698E-01 A.U. after 11 cycles NFock= 10 Conv=0.47D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.08D-03 Max=7.20D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.71D-04 Max=1.29D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.47D-04 Max=2.62D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.12D-05 Max=5.29D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.20D-06 Max=1.02D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.12D-06 Max=1.26D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=1.95D-07 Max=1.79D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 30 RMS=2.89D-08 Max=2.30D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.14D-09 Max=3.33D-08 NDo= 93 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 -0.000544593 -0.000330359 0.000547246 2 6 0.000197803 -0.001869331 0.000732743 3 6 0.000972798 -0.001629251 -0.000751895 4 6 0.000092443 0.000554214 -0.001631734 5 6 -0.000238632 0.001153869 -0.000695974 6 6 0.000023287 0.000992861 0.000415127 7 1 0.000112444 -0.000205375 -0.000031286 8 1 -0.000058129 -0.000148013 0.000139637 9 1 0.000065229 -0.000261975 0.000107189 10 1 -0.000015303 0.000027679 0.000037003 11 1 -0.000165433 -0.000039917 0.000071089 12 1 -0.000036287 0.000131974 -0.000072002 13 1 0.000040286 0.000055922 -0.000288808 14 1 0.000027199 0.000155588 0.000073398 15 1 0.000166288 -0.000174529 -0.000146132 16 6 0.002111250 0.000530470 -0.001840915 17 6 0.000135185 0.000535529 0.000099326 18 6 -0.000410131 0.000762818 0.000649997 19 6 -0.002010807 0.000081191 0.002570544 20 6 -0.001051307 0.000645388 0.001399415 21 6 0.000671788 -0.000977460 -0.001433573 22 1 -0.000068638 -0.000007721 -0.000046704 23 1 0.000299795 0.000263846 -0.000111793 24 1 0.000297647 -0.000042631 -0.000347578 25 1 -0.000210948 -0.000232249 0.000256702 26 1 -0.000309462 0.000129048 0.000369009 27 1 -0.000164806 -0.000014271 0.000218518 28 1 -0.000069114 0.000273599 0.000123780 29 1 -0.000042483 -0.000286858 -0.000177987 30 1 0.000182634 -0.000074054 -0.000234341 ------------------------------------------------------------------- Cartesian Forces: Max 0.002570544 RMS 0.000697553 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 = 0.000000007 at pt 24 Maximum DWI gradient std dev = 0.004387865 at pt 71 Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17518 NET REACTION COORDINATE UP TO THIS POINT = 8.93301 # 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 1.323193 -1.420178 -0.697441 2 6 0 2.671806 -0.688588 -0.888246 3 6 0 2.608791 0.836485 -0.673766 4 6 0 2.037226 1.195219 0.715591 5 6 0 0.787180 0.431624 0.828797 6 6 0 0.712382 -1.095829 0.670079 7 1 0 3.616165 1.272928 -0.791874 8 1 0 3.415786 -1.119023 -0.190551 9 1 0 3.048649 -0.893135 -1.907986 10 1 0 0.623307 -1.118164 -1.501751 11 1 0 1.471338 -2.508540 -0.807394 12 1 0 2.748884 0.911446 1.516323 13 1 0 1.877251 2.284825 0.810395 14 1 0 1.147790 -1.706058 1.470839 15 1 0 1.973206 1.295776 -1.455266 16 6 0 -1.865510 -1.364962 -0.237754 17 6 0 -0.856089 -0.898241 0.799348 18 6 0 -0.540771 0.604384 0.721513 19 6 0 -1.488767 1.653117 0.310588 20 6 0 -2.394987 1.065120 -0.795262 21 6 0 -2.972313 -0.299976 -0.382962 22 1 0 -1.192239 -1.204373 1.809445 23 1 0 -1.375828 -1.536469 -1.215038 24 1 0 -2.307265 -2.333943 0.057422 25 1 0 -2.101220 1.999283 1.166610 26 1 0 -0.952954 2.546111 -0.068149 27 1 0 -3.212432 1.771650 -1.022615 28 1 0 -1.809824 0.953075 -1.728413 29 1 0 -3.517956 -0.197462 0.574798 30 1 0 -3.716281 -0.634335 -1.128116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546089 0.000000 3 C 2.597278 1.541369 0.000000 4 C 3.057255 2.554156 1.544568 0.000000 5 C 2.458838 2.784767 2.395804 1.469187 0.000000 6 C 1.532450 2.536448 3.022602 2.646920 1.537498 7 H 3.538285 2.179139 1.104189 2.184385 3.367124 8 H 2.174070 1.107050 2.169966 2.842049 3.217631 9 H 2.172646 1.106218 2.169875 3.502479 3.789355 10 H 1.108137 2.181117 2.906606 3.502501 2.803596 11 H 1.103888 2.181717 3.535654 4.044447 3.433622 12 H 3.517075 2.889291 2.195845 1.108222 2.133355 13 H 4.038267 3.515378 2.198994 1.105360 2.150104 14 H 2.194067 2.987165 3.632957 3.127124 2.260961 15 H 2.893652 2.178819 1.107095 2.174128 2.714841 16 C 3.222139 4.633342 5.005581 4.763900 3.376687 17 C 2.694822 3.916372 4.145447 3.572235 2.114176 18 C 3.096231 3.818868 3.452596 2.644843 1.343432 19 C 4.285835 4.922515 4.292531 3.578593 2.634487 20 C 4.473381 5.362512 5.010473 4.684455 3.628370 21 C 4.450295 5.680002 5.703055 5.342089 4.017137 22 H 3.557870 4.740719 4.977878 4.169413 2.748864 23 H 2.750662 4.148377 4.669162 4.778953 3.567808 24 H 3.819032 5.328474 5.895240 5.635847 4.221252 25 H 5.185942 5.850543 5.188765 4.239890 3.303714 26 H 4.616091 4.926938 3.996951 3.373475 2.881602 27 H 5.555664 6.379270 5.906173 5.559906 4.606549 28 H 4.063376 4.846230 4.544231 4.564164 3.681802 29 H 5.152703 6.379253 6.337586 5.728825 4.358264 30 H 5.118528 6.392820 6.509707 6.312636 5.024633 6 7 8 9 10 6 C 0.000000 7 H 4.022471 0.000000 8 H 2.837185 2.474505 0.000000 9 H 3.485060 2.501921 1.770705 0.000000 10 H 2.173770 3.895952 3.084993 2.469402 0.000000 11 H 2.180526 4.347416 2.468224 2.511721 1.770433 12 H 2.982051 2.492112 2.735139 3.882301 4.212619 13 H 3.578468 2.571969 3.867192 4.342948 4.301014 14 H 1.096894 4.481864 2.872044 3.961132 3.075222 15 H 3.438974 1.771984 3.084121 2.480497 2.766133 16 C 2.746291 6.108541 5.287230 5.211645 2.802286 17 C 1.586144 5.219868 4.390622 4.751490 2.744455 18 C 2.112762 4.474082 4.410934 4.694759 3.043871 19 C 3.539914 5.236440 5.656019 5.656290 3.927522 20 C 4.058653 6.014744 6.237086 5.891187 3.791564 21 C 3.913982 6.785963 6.443266 6.239353 3.853519 22 H 2.222052 6.002052 5.024058 5.648122 3.777255 23 H 2.847533 5.743846 4.917662 4.524383 2.062456 24 H 3.320623 6.986977 5.855838 5.884264 3.535165 25 H 4.212198 6.087014 6.480978 6.658856 4.925613 26 H 4.072106 4.798085 5.703866 5.588044 4.238717 27 H 5.147020 6.850672 7.278847 6.861931 4.826333 28 H 4.038848 5.515503 5.828003 5.200528 3.203363 29 H 4.325726 7.411176 7.036464 7.054678 4.723326 30 H 4.802035 7.583896 7.209739 6.814650 4.382434 11 12 13 14 15 11 H 0.000000 12 H 4.327596 0.000000 13 H 5.075269 1.773204 0.000000 14 H 2.437008 3.068696 4.110407 0.000000 15 H 3.891585 3.095114 2.473994 4.272518 0.000000 16 C 3.573068 5.436125 5.331774 3.480749 4.826758 17 C 3.254474 4.096932 4.195614 2.262521 4.231064 18 C 4.009544 3.398212 2.945949 2.958187 3.396538 19 C 5.227954 4.467836 3.461060 4.425118 3.902716 20 C 5.264947 5.641494 4.724175 5.036458 4.423790 21 C 4.980355 6.148734 5.623484 4.731690 5.306074 22 H 3.955166 4.482751 4.753354 2.417038 5.189328 23 H 3.036025 5.519590 5.411764 3.689355 4.392647 24 H 3.880236 6.182684 6.277751 3.785418 5.812531 25 H 6.081146 4.982891 4.004579 4.937426 4.895927 26 H 5.654483 4.345836 2.974923 4.986236 3.471288 27 H 6.348548 6.536318 5.433981 6.109280 5.225369 28 H 4.857683 5.595701 4.670506 5.104281 3.808329 29 H 5.669621 6.433462 5.943527 4.984771 6.041836 30 H 5.525116 7.154080 6.600524 5.618038 6.016861 16 17 18 19 20 16 C 0.000000 17 C 1.520638 0.000000 18 C 2.559971 1.537324 0.000000 19 C 3.090537 2.673686 1.472208 0.000000 20 C 2.548815 2.960705 2.439467 1.545924 0.000000 21 C 1.542820 2.496834 2.819597 2.548822 1.538436 22 H 2.161043 1.107705 2.208983 3.240332 3.658100 23 H 1.106475 2.176054 3.005129 3.537478 2.825449 24 H 1.105079 2.172005 3.492174 4.078073 3.505480 25 H 3.653210 3.175040 2.139826 1.108017 2.192692 26 H 4.019703 3.553237 2.136297 1.108141 2.191230 27 H 3.502648 4.000028 3.397391 2.182316 1.104125 28 H 2.756530 3.275143 2.781047 2.179602 1.107132 29 H 2.180339 2.761712 3.086764 2.758996 2.175370 30 H 2.179889 3.459113 3.878069 3.502018 2.178246 21 22 23 24 25 21 C 0.000000 22 H 2.965341 0.000000 23 H 2.184040 3.048194 0.000000 24 H 2.184776 2.364063 1.767115 0.000000 25 H 2.906298 3.391592 4.324348 4.477678 0.000000 26 H 3.503874 4.201041 4.261647 5.066049 1.772615 27 H 2.181387 4.578041 3.788640 4.340703 2.465627 28 H 2.175261 4.189563 2.578708 3.773744 3.092025 29 H 1.107041 2.819075 3.095993 2.509582 2.680125 30 H 1.104780 3.914716 2.509806 2.505892 3.848393 26 27 28 29 30 26 H 0.000000 27 H 2.572166 0.000000 28 H 2.455294 1.770742 0.000000 29 H 3.810487 2.553914 3.089698 0.000000 30 H 4.344507 2.460438 2.552412 1.769211 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7181425 0.7179296 0.6162165 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.6354194254 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_bis_cyclohexane\bis_cyclohexene_IRC_attempt1.chk" B after Tr= 0.000014 -0.000193 -0.000025 Rot= 1.000000 -0.000075 0.000036 -0.000022 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.115992019727E-01 A.U. after 11 cycles NFock= 10 Conv=0.49D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.08D-03 Max=7.18D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.70D-04 Max=1.29D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.46D-04 Max=2.60D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.12D-05 Max=5.28D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.20D-06 Max=1.01D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.11D-06 Max=1.25D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=1.94D-07 Max=1.79D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 30 RMS=2.88D-08 Max=2.31D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.13D-09 Max=3.40D-08 NDo= 93 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 -0.000416885 -0.000380410 0.000563772 2 6 0.000247498 -0.001772907 0.000731471 3 6 0.000929625 -0.001546342 -0.000730791 4 6 0.000040956 0.000561360 -0.001613743 5 6 -0.000238200 0.001079774 -0.000705843 6 6 0.000032305 0.000928028 0.000379050 7 1 0.000106273 -0.000192775 -0.000028750 8 1 -0.000048810 -0.000135075 0.000136479 9 1 0.000067335 -0.000249884 0.000106104 10 1 -0.000004889 0.000010573 0.000033816 11 1 -0.000141337 -0.000043217 0.000079230 12 1 -0.000039033 0.000136529 -0.000072202 13 1 0.000028893 0.000054008 -0.000285354 14 1 0.000023992 0.000149676 0.000071760 15 1 0.000160402 -0.000170408 -0.000142753 16 6 0.001957234 0.000538122 -0.001744860 17 6 0.000122732 0.000485772 0.000064108 18 6 -0.000399064 0.000697403 0.000606274 19 6 -0.001921272 0.000051098 0.002497276 20 6 -0.001025132 0.000653207 0.001371348 21 6 0.000618610 -0.000875189 -0.001380831 22 1 -0.000064062 -0.000011044 -0.000047391 23 1 0.000277001 0.000250712 -0.000104583 24 1 0.000277026 -0.000033820 -0.000327374 25 1 -0.000197986 -0.000228103 0.000248024 26 1 -0.000296933 0.000119138 0.000360111 27 1 -0.000158086 -0.000010528 0.000214086 28 1 -0.000070417 0.000266592 0.000122748 29 1 -0.000042882 -0.000270383 -0.000174964 30 1 0.000175106 -0.000061905 -0.000226219 ------------------------------------------------------------------- Cartesian Forces: Max 0.002497276 RMS 0.000667335 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 = 0.000000007 at pt 24 Maximum DWI gradient std dev = 0.004580991 at pt 71 Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17518 NET REACTION COORDINATE UP TO THIS POINT = 9.10819 # 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 1.321878 -1.421642 -0.695362 2 6 0 2.672794 -0.694882 -0.885573 3 6 0 2.612106 0.830990 -0.676404 4 6 0 2.037275 1.197263 0.709756 5 6 0 0.786326 0.435427 0.826214 6 6 0 0.712504 -1.092556 0.671394 7 1 0 3.620780 1.264872 -0.793136 8 1 0 3.413986 -1.124728 -0.184557 9 1 0 3.051738 -0.903770 -1.903643 10 1 0 0.623293 -1.118031 -1.500363 11 1 0 1.465726 -2.510705 -0.803825 12 1 0 2.747266 0.917360 1.513413 13 1 0 1.878208 2.287556 0.798147 14 1 0 1.148807 -1.699760 1.474030 15 1 0 1.979885 1.288613 -1.461615 16 6 0 -1.858637 -1.362960 -0.243944 17 6 0 -0.855630 -0.896534 0.799538 18 6 0 -0.542189 0.606771 0.723656 19 6 0 -1.495621 1.653225 0.319535 20 6 0 -2.398666 1.067543 -0.790300 21 6 0 -2.970146 -0.303016 -0.387897 22 1 0 -1.194962 -1.204951 1.807580 23 1 0 -1.363824 -1.526048 -1.220268 24 1 0 -2.296103 -2.336041 0.043821 25 1 0 -2.110114 1.989808 1.177956 26 1 0 -0.965139 2.551875 -0.053083 27 1 0 -3.219407 1.771621 -1.013452 28 1 0 -1.812453 0.964468 -1.723835 29 1 0 -3.520349 -0.208780 0.568095 30 1 0 -3.709211 -0.637075 -1.138098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545747 0.000000 3 C 2.596036 1.541337 0.000000 4 C 3.056928 2.555223 1.544676 0.000000 5 C 2.459820 2.786857 2.397458 1.469295 0.000000 6 C 1.532206 2.534764 3.020775 2.645706 1.537580 7 H 3.537213 2.178958 1.104221 2.184203 3.368146 8 H 2.173936 1.107049 2.170198 2.843725 3.218748 9 H 2.172683 1.106210 2.169973 3.503331 3.791788 10 H 1.108254 2.181164 2.903958 3.499222 2.802280 11 H 1.103864 2.181951 3.535160 4.045568 3.434866 12 H 3.518714 2.891367 2.195684 1.108286 2.133023 13 H 4.037106 3.515851 2.198747 1.105375 2.150204 14 H 2.193983 2.983293 3.629091 3.125097 2.260549 15 H 2.892335 2.178577 1.107103 2.174049 2.717843 16 C 3.212927 4.625136 4.998799 4.758405 3.372724 17 C 2.692954 3.915358 4.145833 3.572246 2.114438 18 C 3.098841 3.823614 3.458326 2.646225 1.343439 19 C 4.292216 4.933717 4.305970 3.583507 2.635723 20 C 4.477443 5.369815 5.017645 4.684502 3.627239 21 C 4.446047 5.678381 5.703573 5.341343 4.016273 22 H 3.556143 4.740546 4.980863 4.174111 2.753075 23 H 2.738507 4.134869 4.653970 4.765384 3.557895 24 H 3.804247 5.314801 5.885518 5.630796 4.218358 25 H 5.189015 5.860197 5.203928 4.248314 3.305932 26 H 4.629450 4.946617 4.018290 3.381033 2.884466 27 H 5.560700 6.388898 5.916497 5.561658 4.606049 28 H 4.071279 4.855261 4.548808 4.560369 3.679169 29 H 5.149225 6.380005 6.343257 5.734476 4.362234 30 H 5.111107 6.387260 6.505953 6.308840 5.021816 6 7 8 9 10 6 C 0.000000 7 H 4.019999 0.000000 8 H 2.834024 2.474535 0.000000 9 H 3.484031 2.502008 1.770678 0.000000 10 H 2.173738 3.894012 3.085346 2.471009 0.000000 11 H 2.180542 4.347339 2.469846 2.511428 1.770424 12 H 2.981445 2.490775 2.738201 3.884004 4.211523 13 H 3.577721 2.571891 3.868851 4.342971 4.296042 14 H 1.096941 4.476576 2.865764 3.957703 3.075969 15 H 3.438888 1.771994 3.084110 2.480080 2.762929 16 C 2.742577 6.101732 5.278337 5.203580 2.792590 17 C 1.585525 5.219821 4.387498 4.751290 2.743322 18 C 2.112983 4.479293 4.412965 4.701143 3.046235 19 C 3.541035 5.250373 5.663512 5.670909 3.934677 20 C 4.059798 6.022680 6.241786 5.901907 3.796466 21 C 3.912465 6.786959 6.440008 6.238708 3.848979 22 H 2.223056 6.004592 5.021698 5.647862 3.775724 23 H 2.842083 5.728696 4.905224 4.511254 2.047820 24 H 3.315391 6.976860 5.841622 5.868851 3.520074 25 H 4.210077 6.103596 6.486329 6.671863 4.929865 26 H 4.076914 4.820240 5.719391 5.612606 4.252757 27 H 5.148023 6.862471 7.285452 6.875858 4.832548 28 H 4.042756 5.520550 5.835219 5.213732 3.212413 29 H 4.325364 7.417570 7.034945 7.055837 4.719643 30 H 4.799301 7.580579 7.203262 6.809377 4.374145 11 12 13 14 15 11 H 0.000000 12 H 4.331693 0.000000 13 H 5.075408 1.773219 0.000000 14 H 2.438584 3.066910 4.109444 0.000000 15 H 3.889970 3.094753 2.472802 4.270723 0.000000 16 C 3.561205 5.431621 5.326935 3.479884 4.821599 17 C 3.250387 4.096423 4.196701 2.262273 4.234126 18 C 4.010434 3.397159 2.947695 2.956791 3.406050 19 C 5.231618 4.468660 3.466145 4.423614 3.922318 20 C 5.266647 5.640058 4.722631 5.036836 4.435228 21 C 4.972309 6.147609 5.623549 4.731114 5.309328 22 H 3.950151 4.486858 4.760350 2.418542 5.194723 23 H 3.024786 5.508567 5.397068 3.688188 4.377323 24 H 3.860099 6.178987 6.274674 3.783881 5.804182 25 H 6.080190 4.985661 4.017415 4.931647 4.918039 26 H 5.665901 4.348275 2.979778 4.987709 3.500423 27 H 6.350806 6.535747 5.434497 6.108957 5.240877 28 H 4.865152 5.592230 4.661752 5.108181 3.815188 29 H 5.660563 6.437765 5.952230 4.984452 6.050991 30 H 5.513820 7.150725 6.597103 5.617193 6.014878 16 17 18 19 20 16 C 0.000000 17 C 1.520668 0.000000 18 C 2.559126 1.537507 0.000000 19 C 3.089767 2.672313 1.472213 0.000000 20 C 2.549016 2.960767 2.439443 1.546043 0.000000 21 C 1.542614 2.496687 2.821035 2.549816 1.538490 22 H 2.161986 1.107437 2.209828 3.236331 3.655422 23 H 1.106638 2.175814 3.000474 3.534988 2.825329 24 H 1.105021 2.172154 3.492640 4.078116 3.505804 25 H 3.650492 3.169842 2.139526 1.108051 2.192685 26 H 4.020037 3.553938 2.136735 1.108074 2.191285 27 H 3.502776 3.999178 3.397340 2.182272 1.104147 28 H 2.758465 3.278147 2.780599 2.179480 1.107139 29 H 2.180097 2.761757 3.091725 2.761951 2.175411 30 H 2.179689 3.459000 3.878571 3.502877 2.178122 21 22 23 24 25 21 C 0.000000 22 H 2.963930 0.000000 23 H 2.183787 3.049505 0.000000 24 H 2.184928 2.367007 1.767244 0.000000 25 H 2.906646 3.382368 4.320842 4.475917 0.000000 26 H 3.504648 4.198645 4.260367 5.066812 1.772665 27 H 2.181185 4.573465 3.789537 4.340877 2.465847 28 H 2.175201 4.190294 2.580217 3.775167 3.091976 29 H 1.107034 2.817109 3.095810 2.509758 2.682254 30 H 1.104814 3.914199 2.509555 2.506052 3.849900 26 27 28 29 30 26 H 0.000000 27 H 2.571542 0.000000 28 H 2.455446 1.770780 0.000000 29 H 3.812634 2.552224 3.089719 0.000000 30 H 4.344720 2.461151 2.550631 1.769237 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7184809 0.7178677 0.6158378 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.6290347771 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_bis_cyclohexane\bis_cyclohexene_IRC_attempt1.chk" B after Tr= 0.000015 -0.000187 -0.000015 Rot= 1.000000 -0.000072 0.000037 -0.000023 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112280030595E-01 A.U. after 11 cycles NFock= 10 Conv=0.50D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.07D-03 Max=7.16D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.69D-04 Max=1.29D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.46D-04 Max=2.58D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.12D-05 Max=5.28D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.19D-06 Max=1.00D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.11D-06 Max=1.25D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=1.94D-07 Max=1.79D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 30 RMS=2.87D-08 Max=2.31D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.13D-09 Max=3.49D-08 NDo= 93 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 -0.000299723 -0.000425295 0.000576915 2 6 0.000293230 -0.001679937 0.000732208 3 6 0.000883815 -0.001466041 -0.000710254 4 6 -0.000005892 0.000565401 -0.001592413 5 6 -0.000237445 0.001008913 -0.000712267 6 6 0.000039765 0.000866102 0.000344269 7 1 0.000099836 -0.000180304 -0.000026895 8 1 -0.000040391 -0.000122587 0.000133952 9 1 0.000069669 -0.000238331 0.000105468 10 1 0.000004713 -0.000004917 0.000030837 11 1 -0.000119118 -0.000046127 0.000086271 12 1 -0.000041361 0.000140081 -0.000072473 13 1 0.000018574 0.000051897 -0.000281200 14 1 0.000020893 0.000143875 0.000069954 15 1 0.000153814 -0.000166570 -0.000139107 16 6 0.001812605 0.000543453 -0.001656286 17 6 0.000111384 0.000439098 0.000029990 18 6 -0.000387676 0.000636394 0.000564034 19 6 -0.001832412 0.000024232 0.002421258 20 6 -0.000998334 0.000657543 0.001342279 21 6 0.000568553 -0.000778601 -0.001323923 22 1 -0.000059804 -0.000014026 -0.000048077 23 1 0.000255602 0.000238456 -0.000098188 24 1 0.000257646 -0.000025969 -0.000308777 25 1 -0.000185337 -0.000223325 0.000239058 26 1 -0.000284371 0.000109575 0.000350629 27 1 -0.000151490 -0.000007237 0.000209366 28 1 -0.000071476 0.000259111 0.000121533 29 1 -0.000042443 -0.000254394 -0.000170951 30 1 0.000167173 -0.000050469 -0.000217207 ------------------------------------------------------------------- Cartesian Forces: Max 0.002421258 RMS 0.000638515 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 = 0.000000006 at pt 24 Maximum DWI gradient std dev = 0.004781147 at pt 71 Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17518 NET REACTION COORDINATE UP TO THIS POINT = 9.28337 # 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 1.320931 -1.423334 -0.693146 2 6 0 2.673991 -0.701113 -0.882773 3 6 0 2.615392 0.825549 -0.679084 4 6 0 2.037154 1.199407 0.703745 5 6 0 0.785439 0.439137 0.823496 6 6 0 0.712657 -1.089367 0.672640 7 1 0 3.625304 1.257012 -0.794384 8 1 0 3.412465 -1.130136 -0.178394 9 1 0 3.055075 -0.914375 -1.899128 10 1 0 0.623702 -1.118560 -1.499041 11 1 0 1.460825 -2.513070 -0.799798 12 1 0 2.745492 0.923674 1.510382 13 1 0 1.878760 2.290331 0.785551 14 1 0 1.149737 -1.693445 1.477286 15 1 0 1.986547 1.281302 -1.468094 16 6 0 -1.851990 -1.360854 -0.250088 17 6 0 -0.855193 -0.894923 0.799608 18 6 0 -0.543626 0.609040 0.725737 19 6 0 -1.502445 1.653241 0.328589 20 6 0 -2.402406 1.070087 -0.785229 21 6 0 -2.968066 -0.305837 -0.392830 22 1 0 -1.197623 -1.205683 1.805596 23 1 0 -1.352235 -1.515680 -1.225424 24 1 0 -2.285266 -2.337864 0.030401 25 1 0 -2.118855 1.980136 1.189421 26 1 0 -0.977301 2.557493 -0.037785 27 1 0 -3.226404 1.771738 -1.004093 28 1 0 -1.815239 0.976031 -1.719123 29 1 0 -3.522822 -0.219904 0.561302 30 1 0 -3.702195 -0.639444 -1.148115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545423 0.000000 3 C 2.594860 1.541304 0.000000 4 C 3.056640 2.556282 1.544780 0.000000 5 C 2.460844 2.788934 2.399123 1.469402 0.000000 6 C 1.531960 2.533156 3.019017 2.644569 1.537654 7 H 3.536190 2.178775 1.104254 2.184017 3.369168 8 H 2.173809 1.107048 2.170419 2.845421 3.219886 9 H 2.172714 1.106203 2.170061 3.504167 3.794197 10 H 1.108369 2.181223 2.901503 3.496153 2.801207 11 H 1.103844 2.182165 3.534682 4.046639 3.436097 12 H 3.520420 2.893482 2.195522 1.108348 2.132697 13 H 4.035966 3.516310 2.198493 1.105394 2.150281 14 H 2.193865 2.979589 3.625384 3.123215 2.260102 15 H 2.891132 2.178336 1.107111 2.173971 2.720898 16 C 3.204315 4.617364 4.992184 4.752912 3.368766 17 C 2.691292 3.914474 4.146266 3.572266 2.114701 18 C 3.101668 3.828428 3.464072 2.647536 1.343442 19 C 4.298919 4.944997 4.319383 3.588241 2.636929 20 C 4.482060 5.377404 5.024875 4.684385 3.626079 21 C 4.442351 5.677067 5.704120 5.340455 4.015375 22 H 3.554462 4.740392 4.983836 4.178794 2.757261 23 H 2.727208 4.122066 4.639171 4.751984 3.548103 24 H 3.790059 5.301610 5.875968 5.625744 4.215443 25 H 5.192282 5.869792 5.218954 4.256505 3.308097 26 H 4.643097 4.966331 4.039596 3.388392 2.887297 27 H 5.566276 6.398779 5.926845 5.563211 4.605517 28 H 4.079846 4.864717 4.553550 4.556437 3.676505 29 H 5.146244 6.381019 6.348953 5.740041 4.366256 30 H 5.104241 6.382002 6.502161 6.304830 5.018908 6 7 8 9 10 6 C 0.000000 7 H 4.017607 0.000000 8 H 2.831056 2.474514 0.000000 9 H 3.483035 2.502108 1.770652 0.000000 10 H 2.173698 3.892236 3.085683 2.472516 0.000000 11 H 2.180541 4.347243 2.471345 2.511172 1.770417 12 H 2.981034 2.489404 2.741341 3.885747 4.210623 13 H 3.576996 2.571840 3.870534 4.342967 4.291279 14 H 1.096998 4.471478 2.859813 3.954420 3.076642 15 H 3.438838 1.772004 3.084089 2.479626 2.760008 16 C 2.739078 6.095099 5.269995 5.195956 2.783458 17 C 1.584956 5.219817 4.384600 4.751185 2.742432 18 C 2.113209 4.484486 4.415069 4.707585 3.049081 19 C 3.542167 5.264208 5.671028 5.685628 3.942539 20 C 4.061064 6.030615 6.246755 5.912949 3.802241 21 C 3.911121 6.787950 6.437128 6.238388 3.845129 22 H 2.224026 6.007112 5.019445 5.647591 3.774313 23 H 2.836930 5.713975 4.893596 4.498870 2.033936 24 H 3.310402 6.966939 5.828065 5.853943 3.505423 25 H 4.207894 6.119947 6.491549 6.684825 4.934711 26 H 4.081696 4.842279 5.734842 5.637244 4.267534 27 H 5.149132 6.874215 7.292272 6.890085 4.839640 28 H 4.046809 5.525722 5.842831 5.227427 3.222450 29 H 4.325234 7.423939 7.033766 7.057247 4.716594 30 H 4.796718 7.577197 7.197188 6.804432 4.366473 11 12 13 14 15 11 H 0.000000 12 H 4.335725 0.000000 13 H 5.075497 1.773234 0.000000 14 H 2.440014 3.065427 4.108582 0.000000 15 H 3.888479 3.094385 2.471573 4.269032 0.000000 16 C 3.550286 5.427261 5.321860 3.479195 4.816523 17 C 3.246605 4.096026 4.197683 2.261997 4.237206 18 C 4.011565 3.396022 2.949283 2.955290 3.415641 19 C 5.235683 4.469214 3.470914 4.421977 3.942014 20 C 5.269135 5.638451 4.720670 5.037241 4.446777 21 C 4.965136 6.146435 5.623201 4.730654 5.312569 22 H 3.945211 4.491043 4.767257 2.419875 5.200104 23 H 3.014839 5.497859 5.382292 3.687290 4.362277 24 H 3.840980 6.175476 6.271328 3.782591 5.795881 25 H 6.079474 4.988086 4.029920 4.925623 4.940150 26 H 5.677652 4.350330 2.984349 4.989008 3.529708 27 H 6.353852 6.534933 5.434562 6.108629 5.256489 28 H 4.873560 5.588624 4.652569 5.112164 3.822274 29 H 5.652251 6.442072 5.960592 4.984291 6.060133 30 H 5.503506 7.147280 6.593155 5.616484 6.012772 16 17 18 19 20 16 C 0.000000 17 C 1.520710 0.000000 18 C 2.558228 1.537672 0.000000 19 C 3.088983 2.670942 1.472215 0.000000 20 C 2.549276 2.960885 2.439394 1.546153 0.000000 21 C 1.542421 2.496630 2.822428 2.550779 1.538542 22 H 2.162895 1.107177 2.210662 3.232323 3.652808 23 H 1.106800 2.175580 2.995882 3.532644 2.825388 24 H 1.104966 2.172295 3.492999 4.078068 3.506152 25 H 3.647687 3.164611 2.139218 1.108085 2.192677 26 H 4.020397 3.554618 2.137173 1.108006 2.191341 27 H 3.502952 3.998382 3.397275 2.182228 1.104169 28 H 2.760516 3.281184 2.780112 2.179352 1.107146 29 H 2.179862 2.762007 3.096739 2.764914 2.175443 30 H 2.179482 3.458947 3.878993 3.503705 2.177987 21 22 23 24 25 21 C 0.000000 22 H 2.962646 0.000000 23 H 2.183539 3.050752 0.000000 24 H 2.185057 2.369835 1.767379 0.000000 25 H 2.906948 3.373097 4.317396 4.473940 0.000000 26 H 3.505404 4.196199 4.259319 5.067537 1.772715 27 H 2.180986 4.568954 3.790595 4.341053 2.466090 28 H 2.175143 4.191059 2.582002 3.776726 3.091931 29 H 1.107026 2.815418 3.095621 2.509811 2.684369 30 H 1.104850 3.913811 2.509198 2.506236 3.851394 26 27 28 29 30 26 H 0.000000 27 H 2.570920 0.000000 28 H 2.455618 1.770820 0.000000 29 H 3.814776 2.550483 3.089732 0.000000 30 H 4.344914 2.461893 2.548806 1.769264 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7188368 0.7177663 0.6154165 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.6180905800 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_bis_cyclohexane\bis_cyclohexene_IRC_attempt1.chk" B after Tr= 0.000016 -0.000180 -0.000006 Rot= 1.000000 -0.000069 0.000037 -0.000024 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.108727825155E-01 A.U. after 11 cycles NFock= 10 Conv=0.53D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.07D-03 Max=7.14D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.69D-04 Max=1.29D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.45D-04 Max=2.57D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.12D-05 Max=5.28D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.19D-06 Max=9.98D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.10D-06 Max=1.25D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=1.94D-07 Max=1.80D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 30 RMS=2.87D-08 Max=2.32D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.12D-09 Max=3.61D-08 NDo= 93 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 -0.000193008 -0.000464784 0.000586878 2 6 0.000334850 -0.001590386 0.000734448 3 6 0.000836096 -0.001388446 -0.000690237 4 6 -0.000048230 0.000566555 -0.001568015 5 6 -0.000236238 0.000941209 -0.000715233 6 6 0.000045854 0.000806999 0.000311049 7 1 0.000093233 -0.000168043 -0.000025643 8 1 -0.000032855 -0.000110577 0.000131933 9 1 0.000072126 -0.000227290 0.000105207 10 1 0.000013512 -0.000018787 0.000028100 11 1 -0.000098769 -0.000048604 0.000092234 12 1 -0.000043291 0.000142707 -0.000072788 13 1 0.000009271 0.000049615 -0.000276422 14 1 0.000017920 0.000138169 0.000067999 15 1 0.000146668 -0.000162959 -0.000135228 16 6 0.001677187 0.000546723 -0.001574634 17 6 0.000101058 0.000395353 -0.000002715 18 6 -0.000375928 0.000579470 0.000523410 19 6 -0.001744269 0.000000311 0.002342699 20 6 -0.000971247 0.000658681 0.001312309 21 6 0.000521440 -0.000687858 -0.001263815 22 1 -0.000055855 -0.000016694 -0.000048746 23 1 0.000235566 0.000227043 -0.000092506 24 1 0.000239491 -0.000018983 -0.000291689 25 1 -0.000173005 -0.000217945 0.000229863 26 1 -0.000271775 0.000100361 0.000340576 27 1 -0.000145054 -0.000004358 0.000204451 28 1 -0.000072354 0.000251256 0.000120109 29 1 -0.000041314 -0.000238941 -0.000166086 30 1 0.000158922 -0.000039797 -0.000207506 ------------------------------------------------------------------- Cartesian Forces: Max 0.002342699 RMS 0.000611008 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 = 0.000000006 at pt 24 Maximum DWI gradient std dev = 0.004986479 at pt 71 Point Number: 54 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17518 NET REACTION COORDINATE UP TO THIS POINT = 9.45855 # 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 1.320348 -1.425248 -0.690799 2 6 0 2.675398 -0.707275 -0.879836 3 6 0 2.618635 0.820166 -0.681807 4 6 0 2.036867 1.201648 0.697567 5 6 0 0.784519 0.442751 0.820651 6 6 0 0.712840 -1.086264 0.673813 7 1 0 3.629712 1.249370 -0.795641 8 1 0 3.411212 -1.135232 -0.172034 9 1 0 3.058680 -0.924950 -1.894422 10 1 0 0.624531 -1.119734 -1.497785 11 1 0 1.456625 -2.515632 -0.795329 12 1 0 2.743572 0.930370 1.507225 13 1 0 1.878914 2.293142 0.772630 14 1 0 1.150575 -1.687121 1.480601 15 1 0 1.993152 1.273837 -1.474690 16 6 0 -1.845565 -1.358646 -0.256197 17 6 0 -0.854778 -0.893409 0.799555 18 6 0 -0.545080 0.611190 0.727753 19 6 0 -1.509228 1.653168 0.337731 20 6 0 -2.406207 1.072744 -0.780050 21 6 0 -2.966072 -0.308437 -0.397741 22 1 0 -1.200224 -1.206567 1.803489 23 1 0 -1.341059 -1.505351 -1.230523 24 1 0 -2.274752 -2.339422 0.017141 25 1 0 -2.127423 1.970295 1.200979 26 1 0 -0.989414 2.562952 -0.022290 27 1 0 -3.233418 1.771993 -0.994549 28 1 0 -1.818184 0.987743 -1.714282 29 1 0 -3.525343 -0.230820 0.554457 30 1 0 -3.695260 -0.641436 -1.158119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545116 0.000000 3 C 2.593745 1.541270 0.000000 4 C 3.056393 2.557324 1.544880 0.000000 5 C 2.461912 2.790993 2.400792 1.469507 0.000000 6 C 1.531712 2.531619 3.017323 2.643511 1.537721 7 H 3.535214 2.178592 1.104287 2.183827 3.370186 8 H 2.173692 1.107047 2.170628 2.847110 3.221020 9 H 2.172742 1.106197 2.170140 3.504986 3.796583 10 H 1.108480 2.181293 2.899221 3.493290 2.800375 11 H 1.103828 2.182363 3.534219 4.047664 3.437317 12 H 3.522188 2.895615 2.195362 1.108409 2.132380 13 H 4.034854 3.516751 2.198234 1.105416 2.150338 14 H 2.193713 2.976046 3.621836 3.121481 2.259621 15 H 2.890019 2.178098 1.107118 2.173896 2.723984 16 C 3.196297 4.610023 4.985724 4.747425 3.364814 17 C 2.689828 3.913712 4.146730 3.572293 2.114962 18 C 3.104704 3.833298 3.469816 2.648774 1.343442 19 C 4.305928 4.956335 4.332736 3.592790 2.638105 20 C 4.487219 5.385270 5.032145 4.684109 3.624896 21 C 4.439206 5.676062 5.704682 5.339425 4.014437 22 H 3.552826 4.740250 4.986785 4.183458 2.761418 23 H 2.716764 4.109968 4.624749 4.738751 3.538432 24 H 3.776458 5.288900 5.866580 5.620695 4.212512 25 H 5.195734 5.879308 5.233808 4.264453 3.310203 26 H 4.656999 4.986042 4.060823 3.395544 2.890093 27 H 5.572378 6.408903 5.937197 5.564571 4.604960 28 H 4.089061 4.874594 4.558448 4.552383 3.673821 29 H 5.143738 6.382272 6.354636 5.745488 4.370294 30 H 5.097947 6.377073 6.498340 6.300620 5.015916 6 7 8 9 10 6 C 0.000000 7 H 4.015299 0.000000 8 H 2.828262 2.474460 0.000000 9 H 3.482072 2.502212 1.770626 0.000000 10 H 2.173651 3.890601 3.086008 2.473933 0.000000 11 H 2.180525 4.347131 2.472734 2.510947 1.770411 12 H 2.980815 2.488011 2.744515 3.887507 4.209910 13 H 3.576294 2.571814 3.872218 4.342941 4.286722 14 H 1.097063 4.466585 2.854166 3.951272 3.077244 15 H 3.438799 1.772014 3.084058 2.479151 2.757324 16 C 2.735789 6.088629 5.262195 5.188785 2.774886 17 C 1.584434 5.219847 4.381910 4.751175 2.741778 18 C 2.113439 4.489643 4.417222 4.714087 3.052394 19 C 3.543307 5.277906 5.678535 5.700438 3.951080 20 C 4.062448 6.038523 6.251976 5.924323 3.808868 21 C 3.909941 6.788922 6.434616 6.238412 3.841970 22 H 2.224961 6.009608 5.017282 5.647311 3.773020 23 H 2.832072 5.699665 4.882773 4.487241 2.020810 24 H 3.305651 6.957207 5.815156 5.839546 3.491200 25 H 4.205657 6.136027 6.496610 6.697733 4.940127 26 H 4.086442 4.864143 5.750173 5.661926 4.282999 27 H 5.150341 6.885873 7.299287 6.904620 4.847587 28 H 4.050998 5.530996 5.850823 5.241627 3.233448 29 H 4.325301 7.430245 7.032890 7.058909 4.714162 30 H 4.794287 7.573754 7.191532 6.799870 4.359442 11 12 13 14 15 11 H 0.000000 12 H 4.339691 0.000000 13 H 5.075543 1.773249 0.000000 14 H 2.441302 3.064247 4.107822 0.000000 15 H 3.887090 3.094013 2.470320 4.267429 0.000000 16 C 3.540301 5.423046 5.316558 3.478680 4.811490 17 C 3.243122 4.095741 4.198560 2.261690 4.240266 18 C 4.012931 3.394803 2.950716 2.953686 3.425271 19 C 5.240134 4.469503 3.475372 4.420208 3.961746 20 C 5.272394 5.636677 4.718310 5.037667 4.458399 21 C 4.958834 6.145208 5.622444 4.730298 5.315761 22 H 3.940349 4.495309 4.774068 2.421042 5.205431 23 H 3.006176 5.487460 5.367439 3.686662 4.347467 24 H 3.822869 6.172152 6.267723 3.781543 5.787591 25 H 6.078995 4.990173 4.042085 4.919365 4.962197 26 H 5.689702 4.352002 2.988645 4.990126 3.559071 27 H 6.357666 6.533882 5.434193 6.108292 5.272165 28 H 4.882876 5.584892 4.642987 5.116219 3.829561 29 H 5.644669 6.446350 5.968583 4.984252 6.069203 30 H 5.494191 7.143752 6.588699 5.615907 6.010534 16 17 18 19 20 16 C 0.000000 17 C 1.520761 0.000000 18 C 2.557278 1.537819 0.000000 19 C 3.088187 2.669577 1.472214 0.000000 20 C 2.549588 2.961054 2.439322 1.546254 0.000000 21 C 1.542243 2.496653 2.823766 2.551708 1.538594 22 H 2.163769 1.106926 2.211485 3.228315 3.650251 23 H 1.106960 2.175353 2.991350 3.530432 2.825604 24 H 1.104915 2.172429 3.493257 4.077939 3.506518 25 H 3.644812 3.159362 2.138906 1.108120 2.192668 26 H 4.020776 3.555276 2.137609 1.107939 2.191398 27 H 3.503170 3.997637 3.397197 2.182183 1.104191 28 H 2.762662 3.284244 2.779589 2.179221 1.107152 29 H 2.179635 2.762430 3.101771 2.767870 2.175466 30 H 2.179272 3.458947 3.879332 3.504499 2.177844 21 22 23 24 25 21 C 0.000000 22 H 2.961465 0.000000 23 H 2.183300 3.051940 0.000000 24 H 2.185167 2.372553 1.767519 0.000000 25 H 2.907208 3.363803 4.314011 4.471783 0.000000 26 H 3.506140 4.193708 4.258471 5.068227 1.772764 27 H 2.180789 4.564506 3.791792 4.341232 2.466352 28 H 2.175088 4.191847 2.584026 3.778400 3.091890 29 H 1.107018 2.813956 3.095429 2.509759 2.686463 30 H 1.104888 3.913528 2.508755 2.506439 3.852868 26 27 28 29 30 26 H 0.000000 27 H 2.570303 0.000000 28 H 2.455806 1.770861 0.000000 29 H 3.816902 2.548706 3.089735 0.000000 30 H 4.345091 2.462660 2.546950 1.769291 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7192147 0.7176274 0.6149553 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.6029135935 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_bis_cyclohexane\bis_cyclohexene_IRC_attempt1.chk" B after Tr= 0.000017 -0.000174 0.000004 Rot= 1.000000 -0.000066 0.000037 -0.000024 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.105328379582E-01 A.U. after 11 cycles NFock= 10 Conv=0.51D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.07D-03 Max=7.13D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.68D-04 Max=1.29D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.45D-04 Max=2.55D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.12D-05 Max=5.28D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.18D-06 Max=9.92D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.09D-06 Max=1.25D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=1.94D-07 Max=1.80D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 30 RMS=2.87D-08 Max=2.32D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.12D-09 Max=3.75D-08 NDo= 93 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 -0.000096565 -0.000498775 0.000593846 2 6 0.000372232 -0.001504201 0.000737687 3 6 0.000787149 -0.001313634 -0.000670672 4 6 -0.000086210 0.000565030 -0.001540793 5 6 -0.000234477 0.000876585 -0.000714805 6 6 0.000050723 0.000750649 0.000279580 7 1 0.000086558 -0.000156068 -0.000024907 8 1 -0.000026177 -0.000099068 0.000130303 9 1 0.000074610 -0.000216729 0.000105253 10 1 0.000021518 -0.000031058 0.000025625 11 1 -0.000080260 -0.000050621 0.000097161 12 1 -0.000044846 0.000144480 -0.000073116 13 1 0.000000928 0.000047187 -0.000271088 14 1 0.000015083 0.000132548 0.000065911 15 1 0.000139105 -0.000159519 -0.000131148 16 6 0.001550756 0.000548146 -0.001499316 17 6 0.000091673 0.000354416 -0.000033739 18 6 -0.000363814 0.000526361 0.000484490 19 6 -0.001656939 -0.000020887 0.002261865 20 6 -0.000944129 0.000656884 0.001281546 21 6 0.000477139 -0.000603089 -0.001201411 22 1 -0.000052201 -0.000019066 -0.000049377 23 1 0.000216851 0.000216432 -0.000087438 24 1 0.000222539 -0.000012778 -0.000276003 25 1 -0.000160997 -0.000211993 0.000220500 26 1 -0.000259151 0.000091508 0.000329975 27 1 -0.000138808 -0.000001863 0.000199416 28 1 -0.000073102 0.000243117 0.000118461 29 1 -0.000039628 -0.000224069 -0.000160504 30 1 0.000150441 -0.000029925 -0.000197301 ------------------------------------------------------------------- Cartesian Forces: Max 0.002261865 RMS 0.000584726 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 = 0.000000006 at pt 24 Maximum DWI gradient std dev = 0.005195236 at pt 71 Point Number: 55 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17518 NET REACTION COORDINATE UP TO THIS POINT = 9.63373 # 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 1.320120 -1.427378 -0.688323 2 6 0 2.677014 -0.713363 -0.876753 3 6 0 2.621820 0.814847 -0.684572 4 6 0 2.036417 1.203977 0.691230 5 6 0 0.783568 0.446265 0.817687 6 6 0 0.713048 -1.083250 0.674913 7 1 0 3.633981 1.241966 -0.796928 8 1 0 3.410215 -1.140004 -0.165455 9 1 0 3.062570 -0.935494 -1.889505 10 1 0 0.625774 -1.121529 -1.496595 11 1 0 1.453107 -2.518385 -0.790439 12 1 0 2.741514 0.937429 1.503935 13 1 0 1.878681 2.295980 0.759405 14 1 0 1.151318 -1.680796 1.483968 15 1 0 1.999666 1.266208 -1.481392 16 6 0 -1.839359 -1.356339 -0.262279 17 6 0 -0.854384 -0.891994 0.799373 18 6 0 -0.546549 0.613223 0.729701 19 6 0 -1.515954 1.653011 0.346944 20 6 0 -2.410066 1.075507 -0.774769 21 6 0 -2.964168 -0.310816 -0.402610 22 1 0 -1.202769 -1.207603 1.801253 23 1 0 -1.330291 -1.495050 -1.235582 24 1 0 -2.264553 -2.340730 0.004017 25 1 0 -2.135797 1.960314 1.212604 26 1 0 -1.001450 2.568242 -0.006635 27 1 0 -3.240446 1.772379 -0.984826 28 1 0 -1.821294 0.999580 -1.709317 29 1 0 -3.527886 -0.241517 0.547595 30 1 0 -3.688434 -0.643052 -1.168063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544826 0.000000 3 C 2.592684 1.541235 0.000000 4 C 3.056187 2.558345 1.544975 0.000000 5 C 2.463025 2.793028 2.402458 1.469609 0.000000 6 C 1.531461 2.530147 3.015689 2.642533 1.537783 7 H 3.534282 2.178409 1.104321 2.183636 3.371198 8 H 2.173586 1.107046 2.170827 2.848768 3.222126 9 H 2.172768 1.106193 2.170212 3.505784 3.798947 10 H 1.108586 2.181373 2.897090 3.490625 2.799781 11 H 1.103815 2.182545 3.533770 4.048650 3.438532 12 H 3.524014 2.897749 2.195203 1.108467 2.132072 13 H 4.033770 3.517171 2.197971 1.105440 2.150375 14 H 2.193527 2.972655 3.618449 3.119896 2.259106 15 H 2.888970 2.177864 1.107125 2.173824 2.727080 16 C 3.188865 4.603110 4.979407 4.741944 3.360871 17 C 2.688558 3.913065 4.147214 3.572326 2.115220 18 C 3.107941 3.838214 3.475540 2.649940 1.343438 19 C 4.313223 4.967710 4.345999 3.597152 2.639249 20 C 4.492905 5.393407 5.039439 4.683681 3.623694 21 C 4.436604 5.675367 5.705249 5.338252 4.013454 22 H 3.551234 4.740117 4.989700 4.188102 2.765541 23 H 2.707166 4.098572 4.610685 4.725682 3.528883 24 H 3.763433 5.276663 5.857343 5.615653 4.209566 25 H 5.199360 5.888728 5.248456 4.272148 3.312249 26 H 4.671120 5.005710 4.081920 3.402480 2.892849 27 H 5.578989 6.419262 5.947535 5.565745 4.604380 28 H 4.098906 4.884886 4.563495 4.548224 3.671132 29 H 5.141685 6.383745 6.360269 5.750787 4.374315 30 H 5.092242 6.372499 6.494500 6.296221 5.012845 6 7 8 9 10 6 C 0.000000 7 H 4.013078 0.000000 8 H 2.825624 2.474391 0.000000 9 H 3.481138 2.502312 1.770602 0.000000 10 H 2.173597 3.889081 3.086323 2.475271 0.000000 11 H 2.180494 4.347009 2.474027 2.510749 1.770408 12 H 2.980788 2.486606 2.747681 3.889261 4.209375 13 H 3.575616 2.571808 3.873880 4.342896 4.282368 14 H 1.097138 4.461910 2.848801 3.948250 3.077780 15 H 3.438749 1.772023 3.084023 2.478672 2.754832 16 C 2.732707 6.082309 5.254922 5.182073 2.766866 17 C 1.583955 5.219902 4.379407 4.751262 2.741353 18 C 2.113672 4.494746 4.419399 4.720647 3.056157 19 C 3.544452 5.291430 5.686003 5.715326 3.960265 20 C 4.063946 6.046379 6.257430 5.936035 3.816323 21 C 3.908916 6.789859 6.432461 6.238802 3.839497 22 H 2.225862 6.012078 5.015190 5.647022 3.771840 23 H 2.827508 5.685743 4.872744 4.476377 2.008441 24 H 3.301131 6.947657 5.802884 5.825664 3.477395 25 H 4.203370 6.151796 6.501483 6.710575 4.946088 26 H 4.091137 4.885775 5.765336 5.686618 4.299098 27 H 5.151647 6.897419 7.306479 6.919468 4.856363 28 H 4.055320 5.536355 5.859182 5.256340 3.245380 29 H 4.325535 7.436451 7.032281 7.060820 4.712327 30 H 4.792012 7.570257 7.186307 6.795739 4.353075 11 12 13 14 15 11 H 0.000000 12 H 4.343592 0.000000 13 H 5.075552 1.773265 0.000000 14 H 2.442449 3.063368 4.107164 0.000000 15 H 3.885780 3.093641 2.469057 4.265899 0.000000 16 C 3.531237 5.418974 5.311035 3.478333 4.806465 17 C 3.239933 4.095568 4.199335 2.261353 4.243268 18 C 4.014526 3.393509 2.951997 2.951981 3.434899 19 C 5.244950 4.469532 3.479522 4.418307 3.981459 20 C 5.276402 5.634743 4.715569 5.038110 4.470058 21 C 4.953391 6.143927 5.621285 4.730036 5.318874 22 H 3.935568 4.499659 4.780781 2.422046 5.210671 23 H 2.998778 5.477363 5.352512 3.686303 4.332850 24 H 3.805748 6.169019 6.263871 3.780733 5.779274 25 H 6.078747 4.991927 4.053899 4.912886 4.984121 26 H 5.702014 4.353292 2.992674 4.991055 3.588440 27 H 6.362223 6.532604 5.433411 6.107941 5.287869 28 H 4.893068 5.581046 4.633039 5.120342 3.837027 29 H 5.637797 6.450572 5.976179 4.984302 6.078146 30 H 5.485884 7.140149 6.583753 5.615459 6.008156 16 17 18 19 20 16 C 0.000000 17 C 1.520822 0.000000 18 C 2.556278 1.537951 0.000000 19 C 3.087383 2.668223 1.472212 0.000000 20 C 2.549947 2.961271 2.439228 1.546346 0.000000 21 C 1.542078 2.496741 2.825041 2.552601 1.538644 22 H 2.164610 1.106683 2.212297 3.224316 3.647746 23 H 1.107117 2.175133 2.986872 3.528335 2.825956 24 H 1.104867 2.172558 3.493422 4.077741 3.506902 25 H 3.641888 3.154115 2.138589 1.108156 2.192660 26 H 4.021166 3.555911 2.138042 1.107871 2.191457 27 H 3.503426 3.996941 3.397105 2.182139 1.104212 28 H 2.764887 3.287323 2.779039 2.179086 1.107158 29 H 2.179415 2.762992 3.106785 2.770807 2.175482 30 H 2.179060 3.458991 3.879585 3.505256 2.177694 21 22 23 24 25 21 C 0.000000 22 H 2.960366 0.000000 23 H 2.183072 3.053073 0.000000 24 H 2.185259 2.375168 1.767661 0.000000 25 H 2.907430 3.354512 4.310684 4.469479 0.000000 26 H 3.506855 4.191180 4.257791 5.068880 1.772812 27 H 2.180598 4.560116 3.793107 4.341410 2.466631 28 H 2.175036 4.192653 2.586250 3.780167 3.091852 29 H 1.107010 2.812677 3.095236 2.509618 2.688533 30 H 1.104926 3.913322 2.508246 2.506655 3.854318 26 27 28 29 30 26 H 0.000000 27 H 2.569700 0.000000 28 H 2.456007 1.770903 0.000000 29 H 3.819004 2.546903 3.089730 0.000000 30 H 4.345251 2.463448 2.545075 1.769318 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7196191 0.7174528 0.6144571 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.5838408968 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_bis_cyclohexane\bis_cyclohexene_IRC_attempt1.chk" B after Tr= 0.000017 -0.000167 0.000013 Rot= 1.000000 -0.000063 0.000037 -0.000025 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.102075135945E-01 A.U. after 11 cycles NFock= 10 Conv=0.52D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.07D-03 Max=7.11D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.67D-04 Max=1.29D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.44D-04 Max=2.54D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.11D-05 Max=5.28D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.18D-06 Max=9.86D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.09D-06 Max=1.25D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=1.94D-07 Max=1.81D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 30 RMS=2.86D-08 Max=2.33D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.11D-09 Max=3.93D-08 NDo= 93 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 -0.000010137 -0.000527265 0.000597999 2 6 0.000405284 -0.001421304 0.000741435 3 6 0.000737615 -0.001241660 -0.000651461 4 6 -0.000119994 0.000561019 -0.001510964 5 6 -0.000232094 0.000814976 -0.000711119 6 6 0.000054501 0.000696981 0.000249992 7 1 0.000079894 -0.000144447 -0.000024605 8 1 -0.000020327 -0.000088083 0.000128948 9 1 0.000077029 -0.000206611 0.000105530 10 1 0.000028740 -0.000041775 0.000023421 11 1 -0.000063543 -0.000052167 0.000101095 12 1 -0.000046049 0.000145466 -0.000073430 13 1 -0.000006509 0.000044635 -0.000265261 14 1 0.000012393 0.000127002 0.000063708 15 1 0.000131259 -0.000156197 -0.000126893 16 6 0.001433040 0.000547898 -0.001429734 17 6 0.000083146 0.000316191 -0.000062861 18 6 -0.000351344 0.000476846 0.000447339 19 6 -0.001570551 -0.000039540 0.002179060 20 6 -0.000917179 0.000652387 0.001250089 21 6 0.000435543 -0.000524366 -0.001137537 22 1 -0.000048828 -0.000021159 -0.000049953 23 1 0.000199414 0.000206570 -0.000082893 24 1 0.000206760 -0.000007275 -0.000261607 25 1 -0.000149329 -0.000205510 0.000211029 26 1 -0.000246518 0.000083034 0.000318864 27 1 -0.000132770 0.000000268 0.000194323 28 1 -0.000073755 0.000234774 0.000116586 29 1 -0.000037506 -0.000209814 -0.000154339 30 1 0.000141816 -0.000020875 -0.000186762 ------------------------------------------------------------------- Cartesian Forces: Max 0.002179060 RMS 0.000559580 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 = 0.000000006 at pt 24 Maximum DWI gradient std dev = 0.005406182 at pt 71 Point Number: 56 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17518 NET REACTION COORDINATE UP TO THIS POINT = 9.80891 # 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 1.320237 -1.429717 -0.685725 2 6 0 2.678836 -0.719373 -0.873515 3 6 0 2.624933 0.809595 -0.687379 4 6 0 2.035807 1.206389 0.684742 5 6 0 0.782586 0.449676 0.814612 6 6 0 0.713281 -1.080329 0.675938 7 1 0 3.638093 1.234815 -0.798264 8 1 0 3.409461 -1.144443 -0.158635 9 1 0 3.066759 -0.946007 -1.884359 10 1 0 0.627423 -1.123918 -1.495467 11 1 0 1.450253 -2.521321 -0.785148 12 1 0 2.739327 0.944832 1.500508 13 1 0 1.878070 2.298834 0.745898 14 1 0 1.151964 -1.674479 1.487379 15 1 0 2.006056 1.258412 -1.488188 16 6 0 -1.833367 -1.353935 -0.268345 17 6 0 -0.854009 -0.890676 0.799060 18 6 0 -0.548028 0.615139 0.731579 19 6 0 -1.522610 1.652772 0.356207 20 6 0 -2.413982 1.078371 -0.769388 21 6 0 -2.962351 -0.312975 -0.407418 22 1 0 -1.205262 -1.208788 1.798886 23 1 0 -1.319924 -1.484763 -1.240614 24 1 0 -2.254662 -2.341800 -0.008996 25 1 0 -2.143958 1.950224 1.224271 26 1 0 -1.013382 2.573350 0.009142 27 1 0 -3.247486 1.772889 -0.974927 28 1 0 -1.824575 1.011522 -1.704237 29 1 0 -3.530424 -0.251987 0.540752 30 1 0 -3.681743 -0.644293 -1.177905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544553 0.000000 3 C 2.591670 1.541200 0.000000 4 C 3.056023 2.559338 1.545066 0.000000 5 C 2.464183 2.795033 2.404113 1.469709 0.000000 6 C 1.531207 2.528735 3.014110 2.641634 1.537839 7 H 3.533391 2.178230 1.104355 2.183446 3.372200 8 H 2.173491 1.107046 2.171018 2.850371 3.223181 9 H 2.172795 1.106189 2.170279 3.506558 3.801292 10 H 1.108687 2.181462 2.895086 3.488150 2.799417 11 H 1.103806 2.182714 3.533331 4.049601 3.439743 12 H 3.525892 2.899866 2.195045 1.108524 2.131776 13 H 4.032718 3.517570 2.197708 1.105467 2.150393 14 H 2.193310 2.969408 3.615222 3.118461 2.258559 15 H 2.887964 2.177634 1.107131 2.173756 2.730168 16 C 3.182007 4.596616 4.973217 4.736469 3.356936 17 C 2.687471 3.912524 4.147705 3.572364 2.115473 18 C 3.111367 3.843163 3.481226 2.651033 1.343431 19 C 4.320780 4.979100 4.359143 3.601323 2.640360 20 C 4.499100 5.401807 5.046744 4.683108 3.622479 21 C 4.434539 5.674980 5.705812 5.336935 4.012425 22 H 3.549683 4.739986 4.992572 4.192723 2.769628 23 H 2.698404 4.087868 4.596960 4.712772 3.519454 24 H 3.750969 5.264890 5.848243 5.610619 4.206607 25 H 5.203147 5.898034 5.262867 4.279582 3.314231 26 H 4.685421 5.025294 4.102842 3.409190 2.895561 27 H 5.586092 6.429848 5.957845 5.566742 4.603784 28 H 4.109362 4.895591 4.568686 4.543979 3.668454 29 H 5.140059 6.385414 6.365821 5.755912 4.378286 30 H 5.087135 6.368301 6.490652 6.291650 5.009703 6 7 8 9 10 6 C 0.000000 7 H 4.010946 0.000000 8 H 2.823121 2.474321 0.000000 9 H 3.480234 2.502401 1.770578 0.000000 10 H 2.173539 3.887653 3.086629 2.476540 0.000000 11 H 2.180450 4.346880 2.475239 2.510571 1.770406 12 H 2.980949 2.485201 2.750801 3.890991 4.209006 13 H 3.574964 2.571819 3.875499 4.342837 4.278208 14 H 1.097221 4.457465 2.843694 3.945343 3.078252 15 H 3.438665 1.772031 3.083985 2.478206 2.752486 16 C 2.729825 6.076126 5.248159 5.175823 2.759389 17 C 1.583516 5.219974 4.377072 4.751444 2.741149 18 C 2.113908 4.499781 4.421576 4.727261 3.060350 19 C 3.545599 5.304747 5.693399 5.730279 3.970056 20 C 4.065553 6.054165 6.263099 5.948091 3.824580 21 C 3.908038 6.790749 6.430648 6.239572 3.837702 22 H 2.226728 6.014522 5.013153 5.646726 3.770769 23 H 2.823235 5.672187 4.863494 4.466279 1.996827 24 H 3.296836 6.938277 5.791231 5.812293 3.463994 25 H 4.201039 6.167218 6.506140 6.723341 4.952563 26 H 4.095772 4.907117 5.780283 5.711285 4.315771 27 H 5.153046 6.908830 7.313830 6.934634 4.865940 28 H 4.059776 5.541785 5.867896 5.271576 3.258218 29 H 4.325905 7.442525 7.031901 7.062978 4.711066 30 H 4.789895 7.566714 7.181520 6.792083 4.347390 11 12 13 14 15 11 H 0.000000 12 H 4.347431 0.000000 13 H 5.075532 1.773280 0.000000 14 H 2.443460 3.062790 4.106609 0.000000 15 H 3.884529 3.093270 2.467792 4.264425 0.000000 16 C 3.523072 5.415044 5.305297 3.478149 4.801411 17 C 3.237027 4.095507 4.200006 2.260986 4.246181 18 C 4.016338 3.392146 2.953131 2.950179 3.444490 19 C 5.250110 4.469307 3.483371 4.416276 4.001099 20 C 5.281131 5.632659 4.712465 5.038566 4.481721 21 C 4.948793 6.142589 5.619730 4.729856 5.321879 22 H 3.930870 4.504097 4.787393 2.422895 5.215793 23 H 2.992621 5.467559 5.337508 3.686213 4.318385 24 H 3.789596 6.166075 6.259778 3.780153 5.770898 25 H 6.078720 4.993355 4.065351 4.906200 5.005863 26 H 5.714548 4.354201 2.996442 4.991789 3.617743 27 H 6.367496 6.531109 5.432235 6.107574 5.303568 28 H 4.904100 5.577100 4.622760 5.124529 3.844655 29 H 5.631610 6.454710 5.983358 4.984410 6.086914 30 H 5.478583 7.136480 6.578338 5.615135 6.005632 16 17 18 19 20 16 C 0.000000 17 C 1.520890 0.000000 18 C 2.555229 1.538069 0.000000 19 C 3.086571 2.666884 1.472208 0.000000 20 C 2.550347 2.961535 2.439112 1.546429 0.000000 21 C 1.541928 2.496885 2.826246 2.553457 1.538693 22 H 2.165417 1.106448 2.213100 3.220335 3.645289 23 H 1.107270 2.174922 2.982441 3.526336 2.826424 24 H 1.104821 2.172682 3.493499 4.077484 3.507299 25 H 3.638933 3.148886 2.138268 1.108191 2.192651 26 H 4.021559 3.556521 2.138471 1.107804 2.191517 27 H 3.503715 3.996291 3.397002 2.182096 1.104233 28 H 2.767173 3.290418 2.778469 2.178948 1.107164 29 H 2.179204 2.763665 3.111753 2.773712 2.175491 30 H 2.178849 3.459071 3.879751 3.505975 2.177539 21 22 23 24 25 21 C 0.000000 22 H 2.959328 0.000000 23 H 2.182858 3.054156 0.000000 24 H 2.185336 2.377687 1.767804 0.000000 25 H 2.907619 3.345249 4.307415 4.467065 0.000000 26 H 3.507545 4.188624 4.257245 5.069497 1.772859 27 H 2.180412 4.555779 3.794520 4.341588 2.466920 28 H 2.174987 4.193471 2.588640 3.782008 3.091816 29 H 1.107001 2.811539 3.095046 2.509404 2.690579 30 H 1.104964 3.913170 2.507691 2.506878 3.855742 26 27 28 29 30 26 H 0.000000 27 H 2.569114 0.000000 28 H 2.456218 1.770946 0.000000 29 H 3.821077 2.545085 3.089717 0.000000 30 H 4.345394 2.464254 2.543191 1.769345 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7200540 0.7172446 0.6139247 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.5612151086 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_bis_cyclohexane\bis_cyclohexene_IRC_attempt1.chk" B after Tr= 0.000018 -0.000160 0.000022 Rot= 1.000000 -0.000060 0.000037 -0.000026 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.989620007368E-02 A.U. after 11 cycles NFock= 10 Conv=0.51D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.07D-03 Max=7.09D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.66D-04 Max=1.29D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.44D-04 Max=2.52D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.11D-05 Max=5.28D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.18D-06 Max=9.80D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.08D-06 Max=1.25D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=1.94D-07 Max=1.81D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 30 RMS=2.86D-08 Max=2.33D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.11D-09 Max=4.12D-08 NDo= 93 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 0.000066593 -0.000550341 0.000599510 2 6 0.000433955 -0.001341609 0.000745214 3 6 0.000688080 -0.001172560 -0.000632502 4 6 -0.000149747 0.000554706 -0.001478730 5 6 -0.000229054 0.000756324 -0.000704351 6 6 0.000057305 0.000645939 0.000222363 7 1 0.000073316 -0.000133243 -0.000024652 8 1 -0.000015269 -0.000077639 0.000127755 9 1 0.000079299 -0.000196897 0.000105966 10 1 0.000035196 -0.000050996 0.000021487 11 1 -0.000048554 -0.000053243 0.000104090 12 1 -0.000046928 0.000145723 -0.000073699 13 1 -0.000013091 0.000041982 -0.000258995 14 1 0.000009855 0.000121529 0.000061405 15 1 0.000123256 -0.000152947 -0.000122487 16 6 0.001323722 0.000546118 -0.001365287 17 6 0.000075396 0.000280595 -0.000089902 18 6 -0.000338541 0.000430732 0.000411989 19 6 -0.001485284 -0.000055788 0.002094624 20 6 -0.000890530 0.000645398 0.001218023 21 6 0.000396560 -0.000451699 -0.001072944 22 1 -0.000045719 -0.000022981 -0.000050457 23 1 0.000183200 0.000197401 -0.000078784 24 1 0.000192115 -0.000002401 -0.000248384 25 1 -0.000138021 -0.000198544 0.000201510 26 1 -0.000233902 0.000074958 0.000307291 27 1 -0.000126953 0.000002055 0.000189214 28 1 -0.000074337 0.000226292 0.000114487 29 1 -0.000035053 -0.000196205 -0.000147717 30 1 0.000133134 -0.000012658 -0.000176039 ------------------------------------------------------------------- Cartesian Forces: Max 0.002094624 RMS 0.000535483 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 = 0.000000006 at pt 24 Maximum DWI gradient std dev = 0.005618803 at pt 71 Point Number: 57 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17518 NET REACTION COORDINATE UP TO THIS POINT = 9.98410 # 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 1.320690 -1.432255 -0.683010 2 6 0 2.680859 -0.725301 -0.870114 3 6 0 2.627964 0.804414 -0.690227 4 6 0 2.035043 1.208875 0.678113 5 6 0 0.781576 0.452981 0.811435 6 6 0 0.713534 -1.077501 0.676889 7 1 0 3.642030 1.227932 -0.799668 8 1 0 3.408934 -1.148540 -0.151557 9 1 0 3.071257 -0.956488 -1.878969 10 1 0 0.629469 -1.126872 -1.494400 11 1 0 1.448038 -2.524431 -0.779481 12 1 0 2.737019 0.952561 1.496941 13 1 0 1.877093 2.301696 0.732131 14 1 0 1.152512 -1.668177 1.490828 15 1 0 2.012295 1.250445 -1.495064 16 6 0 -1.827584 -1.351435 -0.274403 17 6 0 -0.853653 -0.889455 0.798615 18 6 0 -0.549516 0.616938 0.733385 19 6 0 -1.529182 1.652455 0.365501 20 6 0 -2.417954 1.081327 -0.763911 21 6 0 -2.960625 -0.314917 -0.412150 22 1 0 -1.207707 -1.210119 1.796384 23 1 0 -1.309947 -1.474475 -1.245634 24 1 0 -2.245068 -2.342643 -0.021921 25 1 0 -2.151887 1.940056 1.235956 26 1 0 -1.025184 2.578266 0.025000 27 1 0 -3.254539 1.773514 -0.964856 28 1 0 -1.828035 1.023551 -1.699049 29 1 0 -3.532934 -0.262224 0.533957 30 1 0 -3.675208 -0.645165 -1.187609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544297 0.000000 3 C 2.590696 1.541163 0.000000 4 C 3.055900 2.560297 1.545154 0.000000 5 C 2.465385 2.797003 2.405752 1.469806 0.000000 6 C 1.530952 2.527377 3.012583 2.640815 1.537891 7 H 3.532538 2.178056 1.104389 2.183257 3.373188 8 H 2.173408 1.107045 2.171200 2.851900 3.224164 9 H 2.172823 1.106185 2.170343 3.507307 3.803618 10 H 1.108783 2.181557 2.893189 3.485852 2.799276 11 H 1.103799 2.182872 3.532902 4.050522 3.440954 12 H 3.527821 2.901952 2.194891 1.108579 2.131491 13 H 4.031698 3.517944 2.197444 1.105496 2.150393 14 H 2.193060 2.966295 3.612155 3.117178 2.257981 15 H 2.886976 2.177409 1.107138 2.173694 2.733232 16 C 3.175707 4.590531 4.967142 4.731000 3.353010 17 C 2.686561 3.912081 4.148192 3.572404 2.115721 18 C 3.114970 3.848134 3.486860 2.652053 1.343421 19 C 4.328577 4.990482 4.372138 3.605300 2.641438 20 C 4.505784 5.410459 5.054047 4.682401 3.621260 21 C 4.432997 5.674899 5.706360 5.335476 4.011346 22 H 3.548173 4.739853 4.995393 4.197320 2.773676 23 H 2.690460 4.077844 4.583553 4.700014 3.510141 24 H 3.739047 5.253569 5.839267 5.605594 4.203638 25 H 5.207082 5.907206 5.277010 4.286746 3.316145 26 H 4.699859 5.044753 4.123541 3.415666 2.898223 27 H 5.593667 6.440652 5.968116 5.567570 4.603178 28 H 4.120411 4.906703 4.574021 4.539671 3.665808 29 H 5.138837 6.387259 6.371264 5.760840 4.382181 30 H 5.082629 6.364496 6.486805 6.286919 5.006498 6 7 8 9 10 6 C 0.000000 7 H 4.008907 0.000000 8 H 2.820736 2.474267 0.000000 9 H 3.479355 2.502470 1.770554 0.000000 10 H 2.173477 3.886293 3.086928 2.477751 0.000000 11 H 2.180394 4.346749 2.476384 2.510410 1.770405 12 H 2.981296 2.483806 2.753841 3.892679 4.208792 13 H 3.574338 2.571844 3.877056 4.342767 4.274234 14 H 1.097313 4.453260 2.838819 3.942539 3.078664 15 H 3.438531 1.772038 3.083949 2.477768 2.750244 16 C 2.727137 6.070067 5.241887 5.170035 2.752441 17 C 1.583115 5.220058 4.374883 4.751722 2.741156 18 C 2.114145 4.504733 4.423727 4.733926 3.064948 19 C 3.546744 5.317826 5.700694 5.745282 3.980410 20 C 4.067267 6.061862 6.268964 5.960493 3.833607 21 C 3.907298 6.791583 6.429161 6.240734 3.836575 22 H 2.227560 6.016937 5.011152 5.646422 3.769802 23 H 2.819248 5.658972 4.855005 4.456947 1.985963 24 H 3.292756 6.929056 5.780176 5.799428 3.450980 25 H 4.198671 6.182262 6.510557 6.736019 4.959519 26 H 4.100333 4.928120 5.794968 5.735888 4.332955 27 H 5.154534 6.920087 7.321320 6.950123 4.876287 28 H 4.064366 5.547276 5.876951 5.287342 3.271930 29 H 4.326383 7.448438 7.031715 7.065377 4.710356 30 H 4.787935 7.563132 7.177176 6.788939 4.342396 11 12 13 14 15 11 H 0.000000 12 H 4.351211 0.000000 13 H 5.075485 1.773294 0.000000 14 H 2.444342 3.062510 4.106157 0.000000 15 H 3.883314 3.092904 2.466537 4.262996 0.000000 16 C 3.515782 5.411253 5.299349 3.478122 4.796297 17 C 3.234395 4.095559 4.200576 2.260589 4.248976 18 C 4.018356 3.390718 2.954122 2.948282 3.454011 19 C 5.255587 4.468834 3.486924 4.414118 4.020618 20 C 5.286552 5.630433 4.709020 5.039032 4.493361 21 C 4.945017 6.141194 5.617789 4.729749 5.324753 22 H 3.926255 4.508627 4.793900 2.423595 5.220769 23 H 2.987673 5.458036 5.322428 3.686387 4.304033 24 H 3.774384 6.163319 6.255453 3.779796 5.762428 25 H 6.078905 4.994463 4.076433 4.899322 5.027370 26 H 5.727262 4.354733 2.999956 4.992323 3.646914 27 H 6.373455 6.529409 5.430689 6.107186 5.319235 28 H 4.915937 5.573070 4.612186 5.128779 3.852431 29 H 5.626081 6.458742 5.990104 4.984547 6.095462 30 H 5.472281 7.132755 6.572475 5.614931 6.002962 16 17 18 19 20 16 C 0.000000 17 C 1.520965 0.000000 18 C 2.554132 1.538173 0.000000 19 C 3.085754 2.665564 1.472202 0.000000 20 C 2.550781 2.961842 2.438978 1.546504 0.000000 21 C 1.541793 2.497073 2.827375 2.554275 1.538741 22 H 2.166190 1.106221 2.213893 3.216381 3.642875 23 H 1.107419 2.174720 2.978050 3.524417 2.826988 24 H 1.104778 2.172802 3.493495 4.077181 3.507708 25 H 3.635969 3.143694 2.137946 1.108227 2.192641 26 H 4.021945 3.557105 2.138896 1.107737 2.191578 27 H 3.504031 3.995684 3.396887 2.182055 1.104254 28 H 2.769508 3.293529 2.777892 2.178807 1.107170 29 H 2.179001 2.764418 3.116646 2.776580 2.175494 30 H 2.178641 3.459181 3.879829 3.506656 2.177380 21 22 23 24 25 21 C 0.000000 22 H 2.958332 0.000000 23 H 2.182661 3.055194 0.000000 24 H 2.185401 2.380118 1.767948 0.000000 25 H 2.907785 3.336040 4.304204 4.464578 0.000000 26 H 3.508210 4.186046 4.256796 5.070076 1.772903 27 H 2.180233 4.551488 3.796012 4.341764 2.467215 28 H 2.174940 4.194299 2.591165 3.783905 3.091782 29 H 1.106993 2.810499 3.094862 2.509132 2.692607 30 H 1.105002 3.913048 2.507106 2.507102 3.857142 26 27 28 29 30 26 H 0.000000 27 H 2.568553 0.000000 28 H 2.456431 1.770988 0.000000 29 H 3.823118 2.543261 3.089695 0.000000 30 H 4.345522 2.465074 2.541305 1.769372 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7205235 0.7170047 0.6133612 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.5353794418 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_bis_cyclohexane\bis_cyclohexene_IRC_attempt1.chk" B after Tr= 0.000019 -0.000153 0.000031 Rot= 1.000000 -0.000057 0.000037 -0.000027 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.959833418170E-02 A.U. after 11 cycles NFock= 10 Conv=0.51D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.07D-03 Max=7.07D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.66D-04 Max=1.29D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.44D-04 Max=2.50D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.11D-05 Max=5.28D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.17D-06 Max=9.74D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.07D-06 Max=1.24D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=1.93D-07 Max=1.81D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 30 RMS=2.86D-08 Max=2.34D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.10D-09 Max=4.21D-08 NDo= 93 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 0.000134011 -0.000568161 0.000598551 2 6 0.000458239 -0.001265022 0.000748568 3 6 0.000639076 -0.001106351 -0.000613688 4 6 -0.000175639 0.000546265 -0.001444267 5 6 -0.000225339 0.000700579 -0.000694722 6 6 0.000059232 0.000597472 0.000196726 7 1 0.000066888 -0.000122512 -0.000024967 8 1 -0.000010959 -0.000067752 0.000126621 9 1 0.000081345 -0.000187547 0.000106491 10 1 0.000040902 -0.000058797 0.000019814 11 1 -0.000035216 -0.000053864 0.000106206 12 1 -0.000047508 0.000145308 -0.000073899 13 1 -0.000018863 0.000039248 -0.000252339 14 1 0.000007474 0.000116127 0.000059020 15 1 0.000115212 -0.000149722 -0.000117949 16 6 0.001222431 0.000542926 -0.001305383 17 6 0.000068348 0.000247560 -0.000114730 18 6 -0.000325445 0.000387862 0.000378447 19 6 -0.001401337 -0.000069769 0.002008919 20 6 -0.000864270 0.000636110 0.001185415 21 6 0.000360106 -0.000385050 -0.001008303 22 1 -0.000042859 -0.000024544 -0.000050874 23 1 0.000168154 0.000188865 -0.000075033 24 1 0.000178557 0.000001909 -0.000236217 25 1 -0.000127095 -0.000191149 0.000192000 26 1 -0.000221341 0.000067301 0.000295313 27 1 -0.000121357 0.000003510 0.000184122 28 1 -0.000074860 0.000217730 0.000112178 29 1 -0.000032361 -0.000183261 -0.000140757 30 1 0.000124474 -0.000005270 -0.000165264 ------------------------------------------------------------------- Cartesian Forces: Max 0.002008919 RMS 0.000512347 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 23 Maximum DWI gradient std dev = 0.005833166 at pt 71 Point Number: 58 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17518 NET REACTION COORDINATE UP TO THIS POINT = 10.15928 # 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 1.321463 -1.434980 -0.680181 2 6 0 2.683077 -0.731142 -0.866545 3 6 0 2.630903 0.799306 -0.693116 4 6 0 2.034129 1.211430 0.671352 5 6 0 0.780540 0.456178 0.808166 6 6 0 0.713805 -1.074769 0.677768 7 1 0 3.645780 1.221325 -0.801156 8 1 0 3.408618 -1.152289 -0.144206 9 1 0 3.076071 -0.966934 -1.873320 10 1 0 0.631900 -1.130358 -1.493389 11 1 0 1.446435 -2.527703 -0.773459 12 1 0 2.734599 0.960595 1.493231 13 1 0 1.875763 2.304556 0.718123 14 1 0 1.152959 -1.661899 1.494308 15 1 0 2.018357 1.242304 -1.502009 16 6 0 -1.822002 -1.348841 -0.280461 17 6 0 -0.853315 -0.888331 0.798036 18 6 0 -0.551008 0.618623 0.735119 19 6 0 -1.535657 1.652065 0.374808 20 6 0 -2.421982 1.084369 -0.758343 21 6 0 -2.958987 -0.316645 -0.416790 22 1 0 -1.210110 -1.211593 1.793746 23 1 0 -1.300350 -1.464173 -1.250653 24 1 0 -2.235757 -2.343273 -0.034781 25 1 0 -2.159565 1.929844 1.247633 26 1 0 -1.036827 2.582983 0.040899 27 1 0 -3.261605 1.774246 -0.954614 28 1 0 -1.831682 1.035649 -1.693762 29 1 0 -3.535395 -0.272226 0.527242 30 1 0 -3.668850 -0.645677 -1.197139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544057 0.000000 3 C 2.589756 1.541127 0.000000 4 C 3.055818 2.561220 1.545237 0.000000 5 C 2.466628 2.798933 2.407369 1.469900 0.000000 6 C 1.530695 2.526066 3.011103 2.640076 1.537939 7 H 3.531719 2.177888 1.104422 2.183071 3.374161 8 H 2.173338 1.107045 2.171375 2.853336 3.225053 9 H 2.172854 1.106182 2.170406 3.508029 3.805926 10 H 1.108872 2.181658 2.891376 3.483722 2.799348 11 H 1.103795 2.183021 3.532480 4.051417 3.442166 12 H 3.529795 2.903992 2.194739 1.108631 2.131219 13 H 4.030711 3.518293 2.197182 1.105527 2.150377 14 H 2.192781 2.963308 3.609249 3.116046 2.257374 15 H 2.885986 2.177190 1.107144 2.173638 2.736256 16 C 3.169948 4.584842 4.961167 4.725535 3.349094 17 C 2.685816 3.911726 4.148666 3.572447 2.115961 18 C 3.118735 3.853115 3.492428 2.653001 1.343408 19 C 4.336587 5.001834 4.384960 3.609081 2.642482 20 C 4.512938 5.419355 5.061340 4.681570 3.620045 21 C 4.431963 5.675118 5.706888 5.333879 4.010216 22 H 3.546700 4.739713 4.998158 4.201892 2.777682 23 H 2.683317 4.068484 4.570441 4.687398 3.500941 24 H 3.727646 5.242682 5.830401 5.600576 4.200658 25 H 5.211148 5.916229 5.290860 4.293633 3.317987 26 H 4.714395 5.064046 4.143974 3.421900 2.900831 27 H 5.601693 6.451664 5.978339 5.568243 4.602569 28 H 4.132031 4.918220 4.579499 4.535323 3.663214 29 H 5.137990 6.389259 6.376573 5.765553 4.385976 30 H 5.078727 6.361098 6.482970 6.282044 5.003240 6 7 8 9 10 6 C 0.000000 7 H 4.006961 0.000000 8 H 2.818451 2.474242 0.000000 9 H 3.478502 2.502515 1.770531 0.000000 10 H 2.173412 3.884980 3.087221 2.478916 0.000000 11 H 2.180327 4.346619 2.477475 2.510260 1.770406 12 H 2.981827 2.482427 2.756770 3.894308 4.208720 13 H 3.573739 2.571878 3.878535 4.342690 4.270435 14 H 1.097413 4.449303 2.834154 3.939829 3.079021 15 H 3.438330 1.772044 3.083915 2.477370 2.748066 16 C 2.724635 6.064117 5.236084 5.164704 2.746009 17 C 1.582747 5.220145 4.372821 4.752093 2.741363 18 C 2.114384 4.509592 4.425831 4.740637 3.069928 19 C 3.547885 5.330639 5.707857 5.760318 3.991283 20 C 4.069085 6.069459 6.275006 5.973240 3.843372 21 C 3.906688 6.792351 6.427985 6.242297 3.836100 22 H 2.228358 6.019325 5.009174 5.646111 3.768933 23 H 2.815540 5.646073 4.847254 4.448372 1.975840 24 H 3.288882 6.919982 5.769695 5.787058 3.438336 25 H 4.196272 6.196900 6.514708 6.748596 4.966922 26 H 4.104809 4.948735 5.809346 5.760388 4.350586 27 H 5.156108 6.931179 7.328932 6.965933 4.887371 28 H 4.069094 5.552820 5.886335 5.303642 3.286484 29 H 4.326943 7.454167 7.031690 7.068012 4.710169 30 H 4.786133 7.559518 7.173275 6.786338 4.338102 11 12 13 14 15 11 H 0.000000 12 H 4.354937 0.000000 13 H 5.075418 1.773308 0.000000 14 H 2.445100 3.062526 4.105810 0.000000 15 H 3.882118 3.092544 2.465299 4.261600 0.000000 16 C 3.509337 5.407595 5.293198 3.478247 4.791093 17 C 3.232026 4.095723 4.201045 2.260163 4.251625 18 C 4.020567 3.389232 2.954975 2.946295 3.463431 19 C 5.261355 4.468119 3.490186 4.411836 4.039971 20 C 5.292631 5.628076 4.705255 5.039507 4.504953 21 C 4.942037 6.139743 5.615472 4.729704 5.327474 22 H 3.921725 4.513252 4.800300 2.424156 5.225574 23 H 2.983897 5.448780 5.307267 3.686818 4.289757 24 H 3.760080 6.160746 6.250901 3.779653 5.753834 25 H 6.079291 4.995258 4.087134 4.892268 5.048592 26 H 5.740112 4.354890 3.003221 4.992653 3.675886 27 H 6.380066 6.527514 5.428797 6.106775 5.334849 28 H 4.928539 5.568975 4.601355 5.133093 3.860347 29 H 5.621177 6.462647 5.996405 4.984684 6.103755 30 H 5.466962 7.128981 6.566189 5.614841 6.000146 16 17 18 19 20 16 C 0.000000 17 C 1.521046 0.000000 18 C 2.552987 1.538265 0.000000 19 C 3.084932 2.664268 1.472195 0.000000 20 C 2.551246 2.962191 2.438830 1.546571 0.000000 21 C 1.541671 2.497295 2.828424 2.555057 1.538789 22 H 2.166930 1.106002 2.214679 3.212461 3.640499 23 H 1.107562 2.174525 2.973691 3.522560 2.827630 24 H 1.104738 2.172921 3.493415 4.076840 3.508126 25 H 3.633015 3.138556 2.137622 1.108263 2.192631 26 H 4.022314 3.557661 2.139315 1.107671 2.191640 27 H 3.504371 3.995118 3.396763 2.182015 1.104274 28 H 2.771878 3.296659 2.777319 2.178665 1.107175 29 H 2.178807 2.765225 3.121441 2.779404 2.175492 30 H 2.178437 3.459313 3.879822 3.507300 2.177219 21 22 23 24 25 21 C 0.000000 22 H 2.957359 0.000000 23 H 2.182481 3.056191 0.000000 24 H 2.185454 2.382469 1.768091 0.000000 25 H 2.907936 3.326910 4.301050 4.462053 0.000000 26 H 3.508849 4.183456 4.256409 5.070616 1.772946 27 H 2.180060 4.547236 3.797568 4.341937 2.467508 28 H 2.174896 4.195136 2.593794 3.785843 3.091747 29 H 1.106985 2.809519 3.094684 2.508817 2.694621 30 H 1.105040 3.912935 2.506510 2.507322 3.858518 26 27 28 29 30 26 H 0.000000 27 H 2.568023 0.000000 28 H 2.456641 1.771030 0.000000 29 H 3.825126 2.541438 3.089665 0.000000 30 H 4.345634 2.465907 2.539425 1.769397 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7210313 0.7167350 0.6127695 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.5066725327 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_bis_cyclohexane\bis_cyclohexene_IRC_attempt1.chk" B after Tr= 0.000019 -0.000146 0.000039 Rot= 1.000000 -0.000054 0.000037 -0.000027 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.931339824587E-02 A.U. after 11 cycles NFock= 10 Conv=0.53D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.06D-03 Max=7.06D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.65D-04 Max=1.29D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.44D-04 Max=2.49D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.11D-05 Max=5.28D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.17D-06 Max=9.68D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.07D-06 Max=1.24D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=1.93D-07 Max=1.81D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 29 RMS=2.86D-08 Max=2.35D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.10D-09 Max=2.53D-08 NDo= 93 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 0.000192552 -0.000580948 0.000595286 2 6 0.000478173 -0.001191437 0.000751074 3 6 0.000591072 -0.001043024 -0.000594908 4 6 -0.000197834 0.000535863 -0.001407742 5 6 -0.000220958 0.000647692 -0.000682469 6 6 0.000060380 0.000551535 0.000173074 7 1 0.000060667 -0.000112298 -0.000025472 8 1 -0.000007351 -0.000058434 0.000125450 9 1 0.000083102 -0.000178520 0.000107034 10 1 0.000045879 -0.000065259 0.000018389 11 1 -0.000023443 -0.000054050 0.000107506 12 1 -0.000047814 0.000144270 -0.000074005 13 1 -0.000023872 0.000036452 -0.000245335 14 1 0.000005252 0.000110800 0.000056567 15 1 0.000107233 -0.000146485 -0.000113299 16 6 0.001128768 0.000538416 -0.001249446 17 6 0.000061934 0.000217018 -0.000137259 18 6 -0.000312105 0.000348092 0.000346700 19 6 -0.001318938 -0.000081600 0.001922322 20 6 -0.000838433 0.000624693 0.001152319 21 6 0.000326089 -0.000324320 -0.000944194 22 1 -0.000040227 -0.000025853 -0.000051190 23 1 0.000154209 0.000180896 -0.000071568 24 1 0.000166032 0.000005716 -0.000224988 25 1 -0.000116576 -0.000183386 0.000182548 26 1 -0.000208878 0.000060081 0.000282997 27 1 -0.000115981 0.000004648 0.000179061 28 1 -0.000075330 0.000209133 0.000109673 29 1 -0.000029512 -0.000170991 -0.000133573 30 1 0.000115909 0.000001303 -0.000154553 ------------------------------------------------------------------- Cartesian Forces: Max 0.001922322 RMS 0.000490086 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 = 0.000000005 at pt 23 Maximum DWI gradient std dev = 0.006050271 at pt 71 Point Number: 59 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17518 NET REACTION COORDINATE UP TO THIS POINT = 10.33446 # 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 1.322544 -1.437882 -0.677246 2 6 0 2.685483 -0.736893 -0.862803 3 6 0 2.633742 0.794274 -0.696044 4 6 0 2.033071 1.214046 0.664468 5 6 0 0.779481 0.459266 0.804814 6 6 0 0.714093 -1.072133 0.678575 7 1 0 3.649332 1.215001 -0.802742 8 1 0 3.408495 -1.155688 -0.136572 9 1 0 3.081203 -0.977344 -1.867401 10 1 0 0.634704 -1.134344 -1.492429 11 1 0 1.445415 -2.531127 -0.767109 12 1 0 2.732077 0.968914 1.489376 13 1 0 1.874094 2.307405 0.703897 14 1 0 1.153306 -1.655655 1.497812 15 1 0 2.024223 1.233990 -1.509012 16 6 0 -1.816612 -1.346156 -0.286527 17 6 0 -0.852993 -0.887302 0.797325 18 6 0 -0.552501 0.620195 0.736778 19 6 0 -1.542023 1.651605 0.384109 20 6 0 -2.426068 1.087487 -0.752685 21 6 0 -2.957437 -0.318167 -0.421326 22 1 0 -1.212474 -1.213206 1.790971 23 1 0 -1.291119 -1.453841 -1.255682 24 1 0 -2.226714 -2.343698 -0.047599 25 1 0 -2.166976 1.919617 1.259283 26 1 0 -1.048288 2.587492 0.056801 27 1 0 -3.268688 1.775075 -0.944200 28 1 0 -1.835525 1.047801 -1.688385 29 1 0 -3.537789 -0.281994 0.520630 30 1 0 -3.662686 -0.645841 -1.206469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543833 0.000000 3 C 2.588844 1.541089 0.000000 4 C 3.055776 2.562100 1.545318 0.000000 5 C 2.467912 2.800819 2.408961 1.469993 0.000000 6 C 1.530436 2.524799 3.009669 2.639415 1.537984 7 H 3.530932 2.177728 1.104454 2.182889 3.375118 8 H 2.173282 1.107044 2.171543 2.854662 3.225833 9 H 2.172890 1.106178 2.170468 3.508723 3.808216 10 H 1.108956 2.181763 2.889628 3.481748 2.799621 11 H 1.103792 2.183163 3.532062 4.052292 3.443379 12 H 3.531812 2.905975 2.194591 1.108681 2.130962 13 H 4.029757 3.518615 2.196922 1.105560 2.150344 14 H 2.192474 2.960438 3.606500 3.115065 2.256741 15 H 2.884977 2.176977 1.107150 2.173589 2.739228 16 C 3.164707 4.579537 4.955280 4.720072 3.345186 17 C 2.685229 3.911452 4.149117 3.572489 2.116193 18 C 3.122649 3.858094 3.497918 2.653878 1.343393 19 C 4.344784 5.013135 4.397586 3.612666 2.643491 20 C 4.520538 5.428484 5.068615 4.680625 3.618840 21 C 4.431421 5.675630 5.707388 5.332147 4.009037 22 H 3.545262 4.739563 5.000860 4.206438 2.781645 23 H 2.676952 4.059770 4.557603 4.674915 3.491848 24 H 3.716744 5.232213 5.821630 5.595565 4.197668 25 H 5.215332 5.925086 5.304394 4.300236 3.319755 26 H 4.728986 5.083134 4.164103 3.427883 2.903379 27 H 5.610148 6.462875 5.988508 5.568771 4.601964 28 H 4.144204 4.930135 4.585125 4.530959 3.660693 29 H 5.137491 6.391395 6.381727 5.770035 4.389652 30 H 5.075424 6.358117 6.479157 6.277040 4.999937 6 7 8 9 10 6 C 0.000000 7 H 4.005110 0.000000 8 H 2.816247 2.474257 0.000000 9 H 3.477670 2.502528 1.770507 0.000000 10 H 2.173346 3.883693 3.087510 2.480043 0.000000 11 H 2.180252 4.346492 2.478526 2.510117 1.770408 12 H 2.982537 2.481072 2.759561 3.895865 4.208780 13 H 3.573166 2.571921 3.879921 4.342611 4.266799 14 H 1.097521 4.445600 2.829674 3.937201 3.079327 15 H 3.438049 1.772049 3.083887 2.477025 2.745914 16 C 2.722312 6.058263 5.230727 5.159824 2.740076 17 C 1.582410 5.220232 4.370866 4.752554 2.741759 18 C 2.114622 4.514346 4.427865 4.747388 3.075260 19 C 3.549017 5.343165 5.714860 5.775370 4.002630 20 C 4.071004 6.076944 6.281206 5.986331 3.853839 21 C 3.906198 6.793046 6.427100 6.244263 3.836259 22 H 2.229122 6.021685 5.007203 5.645793 3.768156 23 H 2.812104 5.633465 4.840214 4.440546 1.966449 24 H 3.285202 6.911041 5.759762 5.775169 3.426045 25 H 4.193847 6.211109 6.518572 6.761059 4.974737 26 H 4.109190 4.968922 5.823375 5.784748 4.368597 27 H 5.157765 6.942096 7.336648 6.982065 4.899157 28 H 4.073963 5.558415 5.896035 5.320478 3.301846 29 H 4.327559 7.459692 7.031793 7.070874 4.710478 30 H 4.784487 7.555881 7.169814 6.784303 4.334509 11 12 13 14 15 11 H 0.000000 12 H 4.358613 0.000000 13 H 5.075334 1.773322 0.000000 14 H 2.445740 3.062834 4.105567 0.000000 15 H 3.880921 3.092192 2.464087 4.260227 0.000000 16 C 3.503703 5.404068 5.286847 3.478515 4.785775 17 C 3.229906 4.095998 4.201415 2.259708 4.254109 18 C 4.022956 3.387693 2.955693 2.944222 3.472726 19 C 5.267384 4.467171 3.493164 4.409433 4.059116 20 C 5.299335 5.625598 4.701193 5.039988 4.516479 21 C 4.939825 6.138235 5.612793 4.729711 5.330027 22 H 3.917277 4.517974 4.806593 2.424586 5.230188 23 H 2.981252 5.439778 5.292022 3.687501 4.275524 24 H 3.746646 6.158351 6.246129 3.779713 5.745089 25 H 6.079865 4.995748 4.097447 4.885052 5.069486 26 H 5.753055 4.354678 3.006243 4.992777 3.704600 27 H 6.387292 6.525440 5.426583 6.106337 5.350392 28 H 4.941867 5.564834 4.590304 5.137474 3.868398 29 H 5.616867 6.466410 6.002253 4.984796 6.111762 30 H 5.462604 7.125167 6.559504 5.614859 5.997186 16 17 18 19 20 16 C 0.000000 17 C 1.521132 0.000000 18 C 2.551796 1.538346 0.000000 19 C 3.084108 2.662998 1.472187 0.000000 20 C 2.551736 2.962581 2.438670 1.546630 0.000000 21 C 1.541562 2.497541 2.829389 2.555802 1.538836 22 H 2.167638 1.105791 2.215457 3.208583 3.638157 23 H 1.107701 2.174340 2.969356 3.520747 2.828333 24 H 1.104700 2.173038 3.493265 4.076472 3.508550 25 H 3.630090 3.133489 2.137297 1.108299 2.192620 26 H 4.022659 3.558189 2.139726 1.107605 2.191702 27 H 3.504731 3.994589 3.396631 2.181976 1.104293 28 H 2.774274 3.299810 2.776763 2.178521 1.107181 29 H 2.178621 2.766060 3.126117 2.782180 2.175485 30 H 2.178239 3.459461 3.879730 3.507906 2.177056 21 22 23 24 25 21 C 0.000000 22 H 2.956391 0.000000 23 H 2.182320 3.057152 0.000000 24 H 2.185499 2.384750 1.768233 0.000000 25 H 2.908084 3.317884 4.297952 4.459526 0.000000 26 H 3.509460 4.180862 4.256049 5.071117 1.772986 27 H 2.179894 4.543017 3.799171 4.342108 2.467792 28 H 2.174855 4.195982 2.596503 3.787806 3.091709 29 H 1.106977 2.808560 3.094517 2.508471 2.696633 30 H 1.105077 3.912811 2.505917 2.507532 3.859878 26 27 28 29 30 26 H 0.000000 27 H 2.567528 0.000000 28 H 2.456841 1.771071 0.000000 29 H 3.827101 2.539621 3.089628 0.000000 30 H 4.345730 2.466750 2.537555 1.769422 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7215807 0.7164375 0.6121525 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.4754233354 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_bis_cyclohexane\bis_cyclohexene_IRC_attempt1.chk" B after Tr= 0.000020 -0.000138 0.000047 Rot= 1.000000 -0.000051 0.000037 -0.000028 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.904091932819E-02 A.U. after 11 cycles NFock= 10 Conv=0.54D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.06D-03 Max=7.04D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.64D-04 Max=1.29D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.44D-04 Max=2.47D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.10D-05 Max=5.28D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.16D-06 Max=9.62D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.06D-06 Max=1.24D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=1.93D-07 Max=1.82D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 29 RMS=2.86D-08 Max=2.36D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.09D-09 Max=2.53D-08 NDo= 93 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 0.000242691 -0.000588964 0.000589876 2 6 0.000493839 -0.001120752 0.000752347 3 6 0.000544480 -0.000982555 -0.000576056 4 6 -0.000216503 0.000523659 -0.001369307 5 6 -0.000215934 0.000597619 -0.000667851 6 6 0.000060834 0.000508089 0.000151364 7 1 0.000054697 -0.000102636 -0.000026095 8 1 -0.000004393 -0.000049695 0.000124155 9 1 0.000084513 -0.000169779 0.000107530 10 1 0.000050151 -0.000070475 0.000017194 11 1 -0.000013139 -0.000053830 0.000108056 12 1 -0.000047873 0.000142654 -0.000073995 13 1 -0.000028157 0.000033610 -0.000238021 14 1 0.000003190 0.000105551 0.000054064 15 1 0.000099410 -0.000143200 -0.000108550 16 6 0.001042285 0.000532667 -0.001196921 17 6 0.000056088 0.000188909 -0.000157436 18 6 -0.000298574 0.000311301 0.000316716 19 6 -0.001238318 -0.000091411 0.001835210 20 6 -0.000813023 0.000611309 0.001118765 21 6 0.000294425 -0.000269355 -0.000881125 22 1 -0.000037803 -0.000026916 -0.000051394 23 1 0.000141301 0.000173429 -0.000068327 24 1 0.000154482 0.000009076 -0.000214582 25 1 -0.000106488 -0.000175321 0.000173201 26 1 -0.000196559 0.000053311 0.000270414 27 1 -0.000110814 0.000005482 0.000174038 28 1 -0.000075740 0.000200538 0.000106993 29 1 -0.000026572 -0.000159396 -0.000126264 30 1 0.000107504 0.000007081 -0.000144000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001835210 RMS 0.000468618 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 = 0.000000005 at pt 23 Maximum DWI gradient std dev = 0.006271722 at pt 71 Point Number: 60 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17518 NET REACTION COORDINATE UP TO THIS POINT = 10.50965 # 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 1.323916 -1.440948 -0.674208 2 6 0 2.688069 -0.742551 -0.858886 3 6 0 2.636476 0.789317 -0.699009 4 6 0 2.031875 1.216715 0.657470 5 6 0 0.778400 0.462243 0.801389 6 6 0 0.714395 -1.069595 0.679314 7 1 0 3.652679 1.208962 -0.804437 8 1 0 3.408548 -1.158734 -0.128648 9 1 0 3.086654 -0.987716 -1.861205 10 1 0 0.637865 -1.138793 -1.491515 11 1 0 1.444947 -2.534688 -0.760454 12 1 0 2.729460 0.977498 1.485376 13 1 0 1.872099 2.310234 0.689473 14 1 0 1.153551 -1.649450 1.501333 15 1 0 2.029876 1.225504 -1.516059 16 6 0 -1.811406 -1.343381 -0.292608 17 6 0 -0.852687 -0.886367 0.796481 18 6 0 -0.553994 0.621656 0.738361 19 6 0 -1.548270 1.651081 0.393386 20 6 0 -2.430210 1.090676 -0.746942 21 6 0 -2.955975 -0.319489 -0.425748 22 1 0 -1.214805 -1.214954 1.788057 23 1 0 -1.282240 -1.443467 -1.260729 24 1 0 -2.217923 -2.343932 -0.060396 25 1 0 -2.174106 1.909408 1.270884 26 1 0 -1.059543 2.591789 0.072668 27 1 0 -3.275789 1.775990 -0.933614 28 1 0 -1.839574 1.059993 -1.682927 29 1 0 -3.540099 -0.291530 0.514144 30 1 0 -3.656732 -0.645669 -1.215573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543625 0.000000 3 C 2.587955 1.541051 0.000000 4 C 3.055772 2.562937 1.545395 0.000000 5 C 2.469233 2.802655 2.410523 1.470082 0.000000 6 C 1.530177 2.523570 3.008275 2.638833 1.538026 7 H 3.530173 2.177577 1.104485 2.182713 3.376055 8 H 2.173240 1.107043 2.171706 2.855865 3.226486 9 H 2.172931 1.106173 2.170531 3.509386 3.810489 10 H 1.109033 2.181872 2.887927 3.479916 2.800085 11 H 1.103791 2.183300 3.531647 4.053149 3.444595 12 H 3.533870 2.907893 2.194446 1.108728 2.130718 13 H 4.028833 3.518908 2.196667 1.105594 2.150297 14 H 2.192140 2.957676 3.603909 3.114235 2.256082 15 H 2.883931 2.176771 1.107155 2.173547 2.742139 16 C 3.159965 4.574598 4.949466 4.714610 3.341287 17 C 2.684788 3.911250 4.149538 3.572531 2.116416 18 C 3.126697 3.863059 3.503319 2.654685 1.343375 19 C 4.353143 5.024363 4.409996 3.616055 2.644465 20 C 4.528562 5.437834 5.075867 4.679579 3.617656 21 C 4.431351 5.676427 5.707857 5.330284 4.007808 22 H 3.543858 4.739398 5.003495 4.210959 2.785564 23 H 2.671341 4.051681 4.545018 4.662554 3.482858 24 H 3.706314 5.222141 5.812939 5.590556 4.194668 25 H 5.219619 5.933763 5.317592 4.306550 3.321446 26 H 4.743592 5.101981 4.183892 3.433612 2.905863 27 H 5.619010 6.474275 5.998620 5.569168 4.601371 28 H 4.156908 4.942444 4.590902 4.526603 3.658267 29 H 5.137313 6.393646 6.386709 5.774274 4.393190 30 H 5.072711 6.355557 6.475375 6.271922 4.996598 6 7 8 9 10 6 C 0.000000 7 H 4.003355 0.000000 8 H 2.814109 2.474323 0.000000 9 H 3.476860 2.502506 1.770484 0.000000 10 H 2.173279 3.882414 3.087796 2.481142 0.000000 11 H 2.180169 4.346371 2.479548 2.509976 1.770411 12 H 2.983423 2.479748 2.762195 3.897339 4.208959 13 H 3.572622 2.571971 3.881203 4.342531 4.263312 14 H 1.097637 4.442155 2.825359 3.934646 3.079585 15 H 3.437678 1.772052 3.083866 2.476741 2.743756 16 C 2.720158 6.052492 5.225791 5.155385 2.734623 17 C 1.582102 5.220313 4.369001 4.753102 2.742333 18 C 2.114858 4.518988 4.429811 4.754171 3.080919 19 C 3.550138 5.355383 5.721680 5.790419 4.014404 20 C 4.073023 6.084311 6.287545 5.999757 3.864972 21 C 3.905821 6.793665 6.426488 6.246634 3.837031 22 H 2.229855 6.024019 5.005229 5.645467 3.767463 23 H 2.808932 5.621122 4.833857 4.433454 1.957777 24 H 3.281706 6.902219 5.750350 5.763746 3.414086 25 H 4.191402 6.224870 6.522132 6.773397 4.982927 26 H 4.113466 4.988644 5.837019 5.808930 4.386925 27 H 5.159502 6.952833 7.344449 6.998513 4.911609 28 H 4.078980 5.564062 5.906040 5.337848 3.317982 29 H 4.328208 7.464998 7.031993 7.073954 4.711254 30 H 4.782996 7.552230 7.166786 6.782853 4.331614 11 12 13 14 15 11 H 0.000000 12 H 4.362244 0.000000 13 H 5.075236 1.773335 0.000000 14 H 2.446270 3.063429 4.105427 0.000000 15 H 3.879707 3.091850 2.462905 4.258869 0.000000 16 C 3.498846 5.400663 5.280302 3.478918 4.780319 17 C 3.228023 4.096382 4.201686 2.259227 4.256408 18 C 4.025509 3.386107 2.956283 2.942067 3.481871 19 C 5.273647 4.465997 3.495865 4.406914 4.078018 20 C 5.306627 5.623010 4.696858 5.040474 4.527924 21 C 4.938345 6.136672 5.609765 4.729762 5.332401 22 H 3.912913 4.522796 4.812776 2.424894 5.234594 23 H 2.979696 5.431013 5.276686 3.688427 4.261304 24 H 3.734043 6.156127 6.241141 3.779965 5.736168 25 H 6.080614 4.995940 4.107368 4.877692 5.090014 26 H 5.766050 4.354104 3.009028 4.992693 3.733002 27 H 6.395098 6.523198 5.424074 6.105871 5.365852 28 H 4.955882 5.560667 4.579072 5.141925 3.876581 29 H 5.613114 6.470015 6.007646 4.984861 6.119457 30 H 5.459181 7.121322 6.552444 5.614978 5.994088 16 17 18 19 20 16 C 0.000000 17 C 1.521222 0.000000 18 C 2.550560 1.538418 0.000000 19 C 3.083282 2.661759 1.472178 0.000000 20 C 2.552248 2.963010 2.438503 1.546681 0.000000 21 C 1.541467 2.497802 2.830269 2.556513 1.538882 22 H 2.168316 1.105587 2.216229 3.204756 3.635843 23 H 1.107833 2.174164 2.965037 3.518963 2.829080 24 H 1.104663 2.173155 3.493048 4.076086 3.508980 25 H 3.627215 3.128508 2.136972 1.108334 2.192608 26 H 4.022970 3.558688 2.140129 1.107541 2.191764 27 H 3.505108 3.994095 3.396493 2.181939 1.104312 28 H 2.776686 3.302987 2.776237 2.178376 1.107186 29 H 2.178444 2.766899 3.130657 2.784907 2.175474 30 H 2.178048 3.459619 3.879556 3.508478 2.176893 21 22 23 24 25 21 C 0.000000 22 H 2.955413 0.000000 23 H 2.182180 3.058082 0.000000 24 H 2.185537 2.386968 1.768372 0.000000 25 H 2.908240 3.308982 4.294911 4.457031 0.000000 26 H 3.510044 4.178272 4.255683 5.071577 1.773024 27 H 2.179734 4.538821 3.800809 4.342275 2.468059 28 H 2.174815 4.196838 2.599266 3.789784 3.091669 29 H 1.106969 2.807589 3.094360 2.508107 2.698652 30 H 1.105114 3.912657 2.505341 2.507729 3.861225 26 27 28 29 30 26 H 0.000000 27 H 2.567075 0.000000 28 H 2.457022 1.771112 0.000000 29 H 3.829046 2.537815 3.089584 0.000000 30 H 4.345812 2.467600 2.535698 1.769446 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7221750 0.7161140 0.6115132 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.4419466206 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_bis_cyclohexane\bis_cyclohexene_IRC_attempt1.chk" B after Tr= 0.000020 -0.000130 0.000055 Rot= 1.000000 -0.000047 0.000036 -0.000028 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.878046809390E-02 A.U. after 11 cycles NFock= 10 Conv=0.55D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.06D-03 Max=7.02D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.63D-04 Max=1.29D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.44D-04 Max=2.45D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.10D-05 Max=5.28D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.16D-06 Max=9.56D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.05D-06 Max=1.24D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=1.93D-07 Max=1.82D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 30 RMS=2.85D-08 Max=2.36D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.09D-09 Max=2.52D-08 NDo= 93 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 0.000284935 -0.000592513 0.000582474 2 6 0.000505361 -0.001052860 0.000752037 3 6 0.000499649 -0.000924894 -0.000557036 4 6 -0.000231811 0.000509805 -0.001329101 5 6 -0.000210296 0.000550319 -0.000651141 6 6 0.000060672 0.000467091 0.000131550 7 1 0.000049017 -0.000093552 -0.000026771 8 1 -0.000002029 -0.000041542 0.000122664 9 1 0.000085534 -0.000161287 0.000107918 10 1 0.000053744 -0.000074539 0.000016206 11 1 -0.000004207 -0.000053236 0.000107920 12 1 -0.000047707 0.000140503 -0.000073849 13 1 -0.000031760 0.000030742 -0.000230430 14 1 0.000001290 0.000100388 0.000051523 15 1 0.000091823 -0.000139836 -0.000103719 16 6 0.000962515 0.000525744 -0.001147283 17 6 0.000050758 0.000163168 -0.000175241 18 6 -0.000284913 0.000277371 0.000288453 19 6 -0.001159721 -0.000099320 0.001747954 20 6 -0.000788010 0.000596109 0.001084774 21 6 0.000265017 -0.000219963 -0.000819520 22 1 -0.000035568 -0.000027739 -0.000051477 23 1 0.000129359 0.000166398 -0.000065252 24 1 0.000143841 0.000012036 -0.000204887 25 1 -0.000096851 -0.000167027 0.000163997 26 1 -0.000184435 0.000047002 0.000257638 27 1 -0.000105840 0.000006027 0.000169048 28 1 -0.000076081 0.000191973 0.000104162 29 1 -0.000023602 -0.000148467 -0.000118922 30 1 0.000099315 0.000012097 -0.000133687 ------------------------------------------------------------------- Cartesian Forces: Max 0.001747954 RMS 0.000447862 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 = 0.000000005 at pt 23 Maximum DWI gradient std dev = 0.006500251 at pt 71 Point Number: 61 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17518 NET REACTION COORDINATE UP TO THIS POINT = 10.68483 # 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 1.325564 -1.444165 -0.671074 2 6 0 2.690826 -0.748113 -0.854792 3 6 0 2.639100 0.784435 -0.702009 4 6 0 2.030549 1.219429 0.650367 5 6 0 0.777300 0.465109 0.797899 6 6 0 0.714708 -1.067153 0.679985 7 1 0 3.655818 1.203209 -0.806250 8 1 0 3.408759 -1.161429 -0.120432 9 1 0 3.092421 -0.998044 -1.854724 10 1 0 0.641369 -1.143672 -1.490642 11 1 0 1.444998 -2.538375 -0.753518 12 1 0 2.726756 0.986326 1.481231 13 1 0 1.869794 2.313035 0.674870 14 1 0 1.153695 -1.643293 1.504866 15 1 0 2.035305 1.216848 -1.523140 16 6 0 -1.806374 -1.340518 -0.298710 17 6 0 -0.852397 -0.885522 0.795507 18 6 0 -0.555481 0.623010 0.739870 19 6 0 -1.554388 1.650497 0.402625 20 6 0 -2.434412 1.093926 -0.741116 21 6 0 -2.954600 -0.320619 -0.430046 22 1 0 -1.217108 -1.216831 1.785006 23 1 0 -1.273698 -1.433038 -1.265802 24 1 0 -2.209367 -2.343983 -0.073192 25 1 0 -2.180943 1.899245 1.282418 26 1 0 -1.070573 2.595870 0.088462 27 1 0 -3.282913 1.776981 -0.922855 28 1 0 -1.843836 1.072212 -1.677397 29 1 0 -3.542314 -0.300840 0.507805 30 1 0 -3.650999 -0.645176 -1.224430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543432 0.000000 3 C 2.587083 1.541013 0.000000 4 C 3.055805 2.563726 1.545469 0.000000 5 C 2.470588 2.804439 2.412052 1.470169 0.000000 6 C 1.529916 2.522374 3.006921 2.638328 1.538067 7 H 3.529441 2.177435 1.104514 2.182543 3.376974 8 H 2.173212 1.107042 2.171864 2.856935 3.227001 9 H 2.172978 1.106168 2.170596 3.510020 3.812743 10 H 1.109103 2.181982 2.886256 3.478216 2.800727 11 H 1.103791 2.183434 3.531232 4.053992 3.445813 12 H 3.535965 2.909737 2.194306 1.108773 2.130490 13 H 4.027941 3.519173 2.196416 1.105629 2.150235 14 H 2.191781 2.955013 3.601471 3.113554 2.255401 15 H 2.882836 2.176572 1.107161 2.173513 2.744979 16 C 3.155698 4.570008 4.943715 4.709145 3.337396 17 C 2.684484 3.911112 4.149923 3.572570 2.116630 18 C 3.130863 3.868001 3.508621 2.655424 1.343356 19 C 4.361637 5.035500 4.422173 3.619249 2.645402 20 C 4.536985 5.447393 5.083093 4.678445 3.616500 21 C 4.431732 5.677499 5.708292 5.328297 4.006531 22 H 3.542483 4.739216 5.006061 4.215452 2.789437 23 H 2.666456 4.044194 4.532664 4.650305 3.473963 24 H 3.696332 5.212446 5.804313 5.585546 4.191655 25 H 5.223994 5.942247 5.330438 4.312574 3.323056 26 H 4.758178 5.120554 4.203310 3.439082 2.908278 27 H 5.628253 6.485853 6.008674 5.569449 4.600797 28 H 4.170124 4.955140 4.596837 4.522279 3.655956 29 H 5.137429 6.395995 6.391506 5.778264 4.396578 30 H 5.070578 6.353422 6.471635 6.266705 4.993233 6 7 8 9 10 6 C 0.000000 7 H 4.001696 0.000000 8 H 2.812022 2.474449 0.000000 9 H 3.476067 2.502445 1.770461 0.000000 10 H 2.173213 3.881127 3.088080 2.482221 0.000000 11 H 2.180079 4.346258 2.480552 2.509836 1.770414 12 H 2.984478 2.478459 2.764652 3.898721 4.209247 13 H 3.572103 2.572024 3.882372 4.342454 4.259964 14 H 1.097759 4.438969 2.821188 3.932155 3.079799 15 H 3.437208 1.772055 3.083855 2.476528 2.741564 16 C 2.718165 6.046791 5.221251 5.151374 2.729632 17 C 1.581819 5.220385 4.367209 4.753732 2.743073 18 C 2.115092 4.523511 4.431652 4.760979 3.086875 19 C 3.551245 5.367279 5.728292 5.805447 4.026560 20 C 4.075137 6.091558 6.294006 6.013513 3.876733 21 C 3.905547 6.794204 6.426131 6.249406 3.838394 22 H 2.230557 6.026326 5.003239 5.645134 3.766849 23 H 2.806014 5.609021 4.828152 4.427081 1.949812 24 H 3.278381 6.893500 5.741429 5.752770 3.402441 25 H 4.188942 6.238170 6.525371 6.785596 4.991457 26 H 4.117629 5.007872 5.850243 5.832899 4.405507 27 H 5.161314 6.963390 7.352320 7.015271 4.924691 28 H 4.084149 5.569762 5.916337 5.355748 3.334856 29 H 4.328870 7.470074 7.032262 7.077241 4.712468 30 H 4.781658 7.548574 7.164182 6.781998 4.329410 11 12 13 14 15 11 H 0.000000 12 H 4.365836 0.000000 13 H 5.075127 1.773347 0.000000 14 H 2.446696 3.064307 4.105390 0.000000 15 H 3.878464 3.091518 2.461760 4.257518 0.000000 16 C 3.494729 5.397375 5.273568 3.479449 4.774709 17 C 3.226363 4.096873 4.201862 2.258719 4.258510 18 C 4.028210 3.384479 2.956750 2.939835 3.490850 19 C 5.280116 4.464606 3.498299 4.404282 4.096647 20 C 5.314469 5.620325 4.692273 5.040964 4.539277 21 C 4.937563 6.135054 5.606403 4.729846 5.334586 22 H 3.908629 4.527719 4.818850 2.425089 5.238779 23 H 2.979180 5.422467 5.261256 3.689586 4.247072 24 H 3.722232 6.154063 6.235941 3.780399 5.727051 25 H 6.081525 4.995844 4.116893 4.870202 5.110143 26 H 5.779057 4.353177 3.011582 4.992402 3.761042 27 H 6.403445 6.520804 5.421298 6.105374 5.381221 28 H 4.970545 5.556493 4.567696 5.146451 3.884900 29 H 5.609882 6.473453 6.012584 4.984858 6.126822 30 H 5.456660 7.117454 6.545037 5.615192 5.990861 16 17 18 19 20 16 C 0.000000 17 C 1.521317 0.000000 18 C 2.549279 1.538480 0.000000 19 C 3.082456 2.660552 1.472168 0.000000 20 C 2.552777 2.963477 2.438332 1.546724 0.000000 21 C 1.541384 2.498070 2.831062 2.557192 1.538928 22 H 2.168964 1.105390 2.216996 3.200984 3.633554 23 H 1.107958 2.173997 2.960724 3.517189 2.829858 24 H 1.104628 2.173272 3.492771 4.075692 3.509414 25 H 3.624408 3.123627 2.136647 1.108370 2.192596 26 H 4.023240 3.559158 2.140522 1.107478 2.191824 27 H 3.505499 3.993632 3.396349 2.181902 1.104331 28 H 2.779109 3.306195 2.775756 2.178230 1.107192 29 H 2.178276 2.767721 3.135047 2.787585 2.175459 30 H 2.177866 3.459781 3.879304 3.509017 2.176730 21 22 23 24 25 21 C 0.000000 22 H 2.954408 0.000000 23 H 2.182062 3.058983 0.000000 24 H 2.185570 2.389131 1.768507 0.000000 25 H 2.908415 3.300227 4.291926 4.454601 0.000000 26 H 3.510601 4.175694 4.255278 5.071995 1.773060 27 H 2.179581 4.534641 3.802470 4.342438 2.468302 28 H 2.174778 4.197706 2.602065 3.791764 3.091623 29 H 1.106962 2.806575 3.094216 2.507736 2.700691 30 H 1.105149 3.912457 2.504795 2.507907 3.862568 26 27 28 29 30 26 H 0.000000 27 H 2.566669 0.000000 28 H 2.457179 1.771151 0.000000 29 H 3.830964 2.536023 3.089532 0.000000 30 H 4.345879 2.468457 2.533858 1.769468 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7228167 0.7157662 0.6108543 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.4065387206 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_bis_cyclohexane\bis_cyclohexene_IRC_attempt1.chk" B after Tr= 0.000020 -0.000123 0.000062 Rot= 1.000000 -0.000044 0.000036 -0.000029 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.853165750942E-02 A.U. after 11 cycles NFock= 10 Conv=0.53D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.06D-03 Max=7.01D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.62D-04 Max=1.30D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.44D-04 Max=2.44D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.10D-05 Max=5.28D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.15D-06 Max=9.50D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.04D-06 Max=1.24D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=1.93D-07 Max=1.82D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 30 RMS=2.85D-08 Max=2.37D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.09D-09 Max=2.52D-08 NDo= 93 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 0.000319805 -0.000591919 0.000573220 2 6 0.000512899 -0.000987662 0.000749851 3 6 0.000456865 -0.000869972 -0.000537758 4 6 -0.000243926 0.000494457 -0.001287259 5 6 -0.000204096 0.000505741 -0.000632600 6 6 0.000059975 0.000428503 0.000113541 7 1 0.000043655 -0.000085062 -0.000027440 8 1 -0.000000203 -0.000033977 0.000120910 9 1 0.000086132 -0.000153011 0.000108140 10 1 0.000056688 -0.000077547 0.000015404 11 1 0.000003454 -0.000052301 0.000107165 12 1 -0.000047339 0.000137856 -0.000073550 13 1 -0.000034714 0.000027862 -0.000222593 14 1 -0.000000451 0.000095318 0.000048957 15 1 0.000084540 -0.000136369 -0.000098819 16 6 0.000888974 0.000517697 -0.001100034 17 6 0.000045887 0.000139727 -0.000190692 18 6 -0.000271180 0.000246197 0.000261852 19 6 -0.001083368 -0.000105462 0.001660915 20 6 -0.000763336 0.000579238 0.001050347 21 6 0.000237761 -0.000175909 -0.000759725 22 1 -0.000033498 -0.000028327 -0.000051429 23 1 0.000118312 0.000159737 -0.000062296 24 1 0.000134042 0.000014642 -0.000195795 25 1 -0.000087685 -0.000158570 0.000154967 26 1 -0.000172557 0.000041156 0.000244745 27 1 -0.000101042 0.000006297 0.000164079 28 1 -0.000076336 0.000183460 0.000101202 29 1 -0.000020650 -0.000138185 -0.000111630 30 1 0.000091392 0.000016386 -0.000123677 ------------------------------------------------------------------- Cartesian Forces: Max 0.001660915 RMS 0.000427742 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 = 0.000000005 at pt 23 Maximum DWI gradient std dev = 0.006739100 at pt 71 Point Number: 62 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17519 NET REACTION COORDINATE UP TO THIS POINT = 10.86002 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.327471 -1.447522 -0.667849 2 6 0 2.693744 -0.753577 -0.850523 3 6 0 2.641613 0.779629 -0.705041 4 6 0 2.029098 1.222182 0.643169 5 6 0 0.776184 0.467865 0.794354 6 6 0 0.715029 -1.064809 0.680592 7 1 0 3.658746 1.197739 -0.808187 8 1 0 3.409111 -1.163775 -0.111925 9 1 0 3.098496 -1.008326 -1.847955 10 1 0 0.645199 -1.148947 -1.489803 11 1 0 1.445536 -2.542173 -0.746324 12 1 0 2.723974 0.995378 1.476942 13 1 0 1.867196 2.315798 0.660108 14 1 0 1.153739 -1.637190 1.508404 15 1 0 2.040502 1.208027 -1.530243 16 6 0 -1.801506 -1.337569 -0.304839 17 6 0 -0.852120 -0.884765 0.794405 18 6 0 -0.556961 0.624258 0.741303 19 6 0 -1.560368 1.649858 0.411809 20 6 0 -2.438673 1.097230 -0.735211 21 6 0 -2.953309 -0.321568 -0.434214 22 1 0 -1.219386 -1.218831 1.781817 23 1 0 -1.265478 -1.422541 -1.270906 24 1 0 -2.201029 -2.343860 -0.086003 25 1 0 -2.187476 1.889155 1.293871 26 1 0 -1.081359 2.599735 0.104150 27 1 0 -3.290064 1.778034 -0.911919 28 1 0 -1.848320 1.084446 -1.671803 29 1 0 -3.544421 -0.309930 0.501628 30 1 0 -3.645497 -0.644380 -1.233025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543253 0.000000 3 C 2.586224 1.540975 0.000000 4 C 3.055874 2.564466 1.545540 0.000000 5 C 2.471975 2.806167 2.413546 1.470254 0.000000 6 C 1.529656 2.521207 3.005604 2.637897 1.538106 7 H 3.528731 2.177304 1.104542 2.182380 3.377871 8 H 2.173198 1.107041 2.172017 2.857864 3.227366 9 H 2.173033 1.106162 2.170664 3.510623 3.814979 10 H 1.109166 2.182094 2.884602 3.476636 2.801536 11 H 1.103793 2.183565 3.530818 4.054824 3.447034 12 H 3.538094 2.911503 2.194170 1.108815 2.130278 13 H 4.027077 3.519410 2.196171 1.105665 2.150160 14 H 2.191400 2.952443 3.599184 3.113020 2.254700 15 H 2.881679 2.176381 1.107166 2.173487 2.747742 16 C 3.151882 4.565751 4.938015 4.703676 3.333512 17 C 2.684306 3.911029 4.150267 3.572607 2.116833 18 C 3.135134 3.872908 3.513819 2.656096 1.343335 19 C 4.370244 5.046528 4.434106 3.622251 2.646304 20 C 4.545782 5.457149 5.090293 4.677234 3.615380 21 C 4.432543 5.678834 5.708690 5.326190 4.005209 22 H 3.541136 4.739015 5.008555 4.219919 2.793265 23 H 2.662271 4.037285 4.520522 4.638155 3.465158 24 H 3.686770 5.203104 5.795737 5.580531 4.188630 25 H 5.228442 5.950526 5.342920 4.318306 3.324585 26 H 4.772707 5.138822 4.222332 3.444291 2.910621 27 H 5.637855 6.497598 6.018671 5.569628 4.600248 28 H 4.183830 4.968216 4.602938 4.518013 3.653782 29 H 5.137813 6.398424 6.396109 5.781999 4.399804 30 H 5.069010 6.351708 6.467945 6.261404 4.989851 6 7 8 9 10 6 C 0.000000 7 H 4.000131 0.000000 8 H 2.809973 2.474640 0.000000 9 H 3.475292 2.502343 1.770437 0.000000 10 H 2.173147 3.879819 3.088361 2.483287 0.000000 11 H 2.179985 4.346155 2.481545 2.509692 1.770417 12 H 2.985699 2.477209 2.766921 3.900005 4.209633 13 H 3.571611 2.572080 3.883421 4.342382 4.256741 14 H 1.097888 4.436043 2.817142 3.929720 3.079973 15 H 3.436634 1.772056 3.083855 2.476391 2.739313 16 C 2.716325 6.041150 5.217082 5.147779 2.725084 17 C 1.581559 5.220444 4.365475 4.754440 2.743968 18 C 2.115323 4.527912 4.433372 4.767804 3.093102 19 C 3.552336 5.378843 5.734679 5.820437 4.039054 20 C 4.077346 6.098684 6.300571 6.027587 3.889085 21 C 3.905369 6.794661 6.426008 6.252571 3.840324 22 H 2.231229 6.028607 5.001227 5.644791 3.766305 23 H 2.803343 5.597138 4.823067 4.421406 1.942539 24 H 3.275216 6.884870 5.732969 5.742220 3.391089 25 H 4.186472 6.251002 6.528279 6.797644 5.000295 26 H 4.121671 5.026584 5.863021 5.856620 4.424285 27 H 5.163199 6.973769 7.360243 7.032330 4.938366 28 H 4.089476 5.575522 5.926913 5.374171 3.352433 29 H 4.329525 7.474911 7.032574 7.080723 4.714092 30 H 4.780469 7.544922 7.161991 6.781742 4.327885 11 12 13 14 15 11 H 0.000000 12 H 4.369391 0.000000 13 H 5.075010 1.773358 0.000000 14 H 2.447026 3.065460 4.105453 0.000000 15 H 3.877178 3.091199 2.460655 4.256170 0.000000 16 C 3.491312 5.394196 5.266648 3.480099 4.768931 17 C 3.224914 4.097468 4.201943 2.258187 4.260403 18 C 4.031044 3.382814 2.957100 2.937531 3.499646 19 C 5.286761 4.463008 3.500475 4.401543 4.114978 20 C 5.322824 5.617554 4.687465 5.041456 4.550534 21 C 4.937443 6.133385 5.602724 4.729955 5.336581 22 H 3.904426 4.532743 4.824813 2.425181 5.242733 23 H 2.979658 5.414124 5.245726 3.690969 4.232807 24 H 3.711170 6.152151 6.230534 3.781003 5.717720 25 H 6.082585 4.995468 4.126021 4.862597 5.129850 26 H 5.792039 4.351905 3.013915 4.991906 3.788681 27 H 6.412294 6.518271 5.418283 6.104843 5.396496 28 H 4.985816 5.552333 4.556215 5.151056 3.893360 29 H 5.607135 6.476715 6.017072 4.984769 6.133846 30 H 5.455008 7.113570 6.537307 5.615493 5.987515 16 17 18 19 20 16 C 0.000000 17 C 1.521414 0.000000 18 C 2.547954 1.538535 0.000000 19 C 3.081631 2.659381 1.472157 0.000000 20 C 2.553321 2.963980 2.438162 1.546761 0.000000 21 C 1.541314 2.498338 2.831768 2.557843 1.538973 22 H 2.169584 1.105200 2.217759 3.197275 3.631285 23 H 1.108076 2.173840 2.956412 3.515413 2.830654 24 H 1.104595 2.173392 3.492438 4.075297 3.509850 25 H 3.621684 3.118858 2.136323 1.108405 2.192582 26 H 4.023462 3.559599 2.140903 1.107416 2.191882 27 H 3.505900 3.993196 3.396203 2.181865 1.104349 28 H 2.781535 3.309439 2.775331 2.178083 1.107197 29 H 2.178115 2.768508 3.139278 2.790215 2.175442 30 H 2.177692 3.459944 3.878977 3.509525 2.176568 21 22 23 24 25 21 C 0.000000 22 H 2.953365 0.000000 23 H 2.181965 3.059860 0.000000 24 H 2.185599 2.391248 1.768638 0.000000 25 H 2.908620 3.291636 4.288997 4.452264 0.000000 26 H 3.511132 4.173136 4.254807 5.072372 1.773093 27 H 2.179435 4.530466 3.804143 4.342597 2.468513 28 H 2.174742 4.198587 2.604881 3.793738 3.091570 29 H 1.106955 2.805490 3.094085 2.507367 2.702761 30 H 1.105183 3.912196 2.504288 2.508063 3.863913 26 27 28 29 30 26 H 0.000000 27 H 2.566314 0.000000 28 H 2.457303 1.771190 0.000000 29 H 3.832860 2.534247 3.089473 0.000000 30 H 4.345931 2.469318 2.532036 1.769490 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7235084 0.7153956 0.6101784 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.3694735289 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_bis_cyclohexane\bis_cyclohexene_IRC_attempt1.chk" B after Tr= 0.000021 -0.000115 0.000069 Rot= 1.000000 -0.000042 0.000035 -0.000029 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.829414120369E-02 A.U. after 11 cycles NFock= 10 Conv=0.53D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.06D-03 Max=6.99D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.62D-04 Max=1.30D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.44D-04 Max=2.42D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.10D-05 Max=5.28D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.15D-06 Max=9.45D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.04D-06 Max=1.24D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=1.93D-07 Max=1.82D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 30 RMS=2.85D-08 Max=2.38D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.08D-09 Max=2.51D-08 NDo= 93 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 0.000347832 -0.000587512 0.000562259 2 6 0.000516638 -0.000925059 0.000745541 3 6 0.000416361 -0.000817699 -0.000518149 4 6 -0.000253012 0.000477761 -0.001243905 5 6 -0.000197383 0.000463836 -0.000612486 6 6 0.000058816 0.000392272 0.000097230 7 1 0.000038635 -0.000077171 -0.000028051 8 1 0.000001145 -0.000027002 0.000118846 9 1 0.000086282 -0.000144925 0.000108146 10 1 0.000059013 -0.000079594 0.000014764 11 1 0.000009945 -0.000051064 0.000105850 12 1 -0.000046790 0.000134750 -0.000073085 13 1 -0.000037058 0.000024986 -0.000214536 14 1 -0.000002034 0.000090351 0.000046379 15 1 0.000077612 -0.000132775 -0.000093861 16 6 0.000821163 0.000508565 -0.001054719 17 6 0.000041437 0.000118513 -0.000203817 18 6 -0.000257440 0.000217671 0.000236853 19 6 -0.001009469 -0.000109970 0.001574424 20 6 -0.000738926 0.000560836 0.001015479 21 6 0.000212554 -0.000136923 -0.000702023 22 1 -0.000031577 -0.000028686 -0.000051244 23 1 0.000108091 0.000153382 -0.000059416 24 1 0.000125014 0.000016933 -0.000187204 25 1 -0.000079003 -0.000150024 0.000146137 26 1 -0.000160974 0.000035771 0.000231809 27 1 -0.000096398 0.000006309 0.000159114 28 1 -0.000076489 0.000175012 0.000098138 29 1 -0.000017757 -0.000128529 -0.000104455 30 1 0.000083773 0.000019988 -0.000114019 ------------------------------------------------------------------- Cartesian Forces: Max 0.001574424 RMS 0.000408187 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 = 0.000000004 at pt 23 Maximum DWI gradient std dev = 0.006992556 at pt 71 Point Number: 63 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17519 NET REACTION COORDINATE UP TO THIS POINT = 11.03520 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.329621 -1.451004 -0.664538 2 6 0 2.696812 -0.758941 -0.846079 3 6 0 2.644013 0.774897 -0.708101 4 6 0 2.027532 1.224965 0.635884 5 6 0 0.775054 0.470511 0.790760 6 6 0 0.715358 -1.062559 0.681138 7 1 0 3.661466 1.192543 -0.810252 8 1 0 3.409586 -1.165778 -0.103130 9 1 0 3.104870 -1.018556 -1.840898 10 1 0 0.649339 -1.154584 -1.488992 11 1 0 1.446529 -2.546068 -0.738894 12 1 0 2.721120 1.004632 1.472513 13 1 0 1.864321 2.318516 0.645204 14 1 0 1.153682 -1.631146 1.511942 15 1 0 2.045465 1.199046 -1.537357 16 6 0 -1.796792 -1.334536 -0.310999 17 6 0 -0.851857 -0.884092 0.793177 18 6 0 -0.558432 0.625406 0.742661 19 6 0 -1.566205 1.649169 0.420925 20 6 0 -2.442995 1.100580 -0.729228 21 6 0 -2.952103 -0.322345 -0.438246 22 1 0 -1.221645 -1.220948 1.778493 23 1 0 -1.257564 -1.411966 -1.276046 24 1 0 -2.192890 -2.343573 -0.098847 25 1 0 -2.193700 1.879162 1.305229 26 1 0 -1.091887 2.603383 0.119701 27 1 0 -3.297246 1.779140 -0.900807 28 1 0 -1.853035 1.096685 -1.666152 29 1 0 -3.546412 -0.318808 0.495627 30 1 0 -3.640232 -0.643297 -1.241346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543088 0.000000 3 C 2.585375 1.540936 0.000000 4 C 3.055976 2.565157 1.545609 0.000000 5 C 2.473390 2.807837 2.415004 1.470336 0.000000 6 C 1.529396 2.520066 3.004320 2.637539 1.538143 7 H 3.528041 2.177183 1.104569 2.182224 3.378748 8 H 2.173198 1.107039 2.172167 2.858648 3.227575 9 H 2.173096 1.106154 2.170736 3.511196 3.817196 10 H 1.109222 2.182205 2.882952 3.475164 2.802501 11 H 1.103794 2.183695 3.530401 4.055647 3.448257 12 H 3.540256 2.913185 2.194038 1.108855 2.130081 13 H 4.026240 3.519617 2.195931 1.105703 2.150072 14 H 2.190998 2.949959 3.597043 3.112629 2.253980 15 H 2.880453 2.176196 1.107171 2.173469 2.750424 16 C 3.148493 4.561809 4.932357 4.698200 3.329634 17 C 2.684245 3.910995 4.150566 3.572639 2.117026 18 C 3.139495 3.877773 3.518907 2.656705 1.343313 19 C 4.378939 5.057430 4.445783 3.625066 2.647169 20 C 4.554931 5.467092 5.097467 4.675962 3.614304 21 C 4.433761 5.680421 5.709052 5.323973 4.003845 22 H 3.539814 4.738791 5.010974 4.224358 2.797045 23 H 2.658757 4.030931 4.508574 4.626093 3.456436 24 H 3.677604 5.194093 5.787200 5.575505 4.185590 25 H 5.232951 5.958592 5.355032 4.323748 3.326031 26 H 4.787148 5.156761 4.240939 3.449240 2.912890 27 H 5.647791 6.509499 6.028615 5.569721 4.599732 28 H 4.198005 4.981664 4.609213 4.513826 3.651762 29 H 5.138438 6.400917 6.400509 5.785479 4.402863 30 H 5.067991 6.350413 6.464315 6.256033 4.986460 6 7 8 9 10 6 C 0.000000 7 H 3.998659 0.000000 8 H 2.807952 2.474903 0.000000 9 H 3.474531 2.502197 1.770414 0.000000 10 H 2.173083 3.878479 3.088641 2.484346 0.000000 11 H 2.179886 4.346062 2.482537 2.509542 1.770421 12 H 2.987078 2.476000 2.768992 3.901186 4.210108 13 H 3.571145 2.572138 3.884347 4.342317 4.253634 14 H 1.098023 4.433372 2.813206 3.927332 3.080111 15 H 3.435951 1.772056 3.083865 2.476335 2.736984 16 C 2.714628 6.035558 5.213258 5.144582 2.720957 17 C 1.581319 5.220487 4.363785 4.755221 2.745005 18 C 2.115550 4.532186 4.434960 4.774638 3.099572 19 C 3.553408 5.390069 5.740824 5.835370 4.051845 20 C 4.079645 6.105691 6.307225 6.041966 3.901991 21 C 3.905279 6.795039 6.426100 6.256122 3.842795 22 H 2.231873 6.030863 4.999185 5.644439 3.765826 23 H 2.800906 5.585453 4.818572 4.416408 1.935942 24 H 3.272198 6.876314 5.724942 5.732074 3.380010 25 H 4.183998 6.263360 6.530847 6.809533 5.009407 26 H 4.125588 5.044763 5.875328 5.880064 4.443205 27 H 5.165152 6.983979 7.368204 7.049678 4.952598 28 H 4.094966 5.581350 5.937757 5.393106 3.370678 29 H 4.330158 7.479506 7.032907 7.084388 4.716096 30 H 4.779424 7.541282 7.160200 6.782086 4.327027 11 12 13 14 15 11 H 0.000000 12 H 4.372914 0.000000 13 H 5.074885 1.773368 0.000000 14 H 2.447265 3.066879 4.105615 0.000000 15 H 3.875842 3.090893 2.459593 4.254819 0.000000 16 C 3.488558 5.391118 5.259549 3.480860 4.762975 17 C 3.223661 4.098164 4.201931 2.257632 4.262081 18 C 4.033995 3.381118 2.957338 2.935158 3.508250 19 C 5.293558 4.461213 3.502404 4.398701 4.132993 20 C 5.331654 5.614709 4.682457 5.041950 4.561692 21 C 4.937944 6.131666 5.598745 4.730081 5.338385 22 H 3.900299 4.537866 4.830666 2.425179 5.246450 23 H 2.981080 5.405965 5.230093 3.692564 4.218491 24 H 3.700815 6.150378 6.224922 3.781764 5.708162 25 H 6.083780 4.994822 4.134756 4.854891 5.149113 26 H 5.804962 4.350302 3.016035 4.991207 3.815885 27 H 6.421607 6.515615 5.415058 6.104275 5.411678 28 H 5.001657 5.548206 4.544665 5.155743 3.901969 29 H 5.604836 6.479797 6.021120 4.984578 6.140521 30 H 5.454185 7.109677 6.529282 5.615876 5.984062 16 17 18 19 20 16 C 0.000000 17 C 1.521514 0.000000 18 C 2.546587 1.538582 0.000000 19 C 3.080808 2.658247 1.472145 0.000000 20 C 2.553876 2.964517 2.437997 1.546791 0.000000 21 C 1.541255 2.498598 2.832390 2.558467 1.539018 22 H 2.170178 1.105017 2.218519 3.193632 3.629030 23 H 1.108187 2.173691 2.952092 3.513619 2.831456 24 H 1.104563 2.173513 3.492052 4.074909 3.510289 25 H 3.619058 3.114212 2.135999 1.108441 2.192568 26 H 4.023630 3.560010 2.141272 1.107356 2.191938 27 H 3.506310 3.992782 3.396055 2.181827 1.104367 28 H 2.783961 3.312723 2.774974 2.177935 1.107201 29 H 2.177962 2.769243 3.143341 2.792801 2.175423 30 H 2.177528 3.460101 3.878580 3.510005 2.176407 21 22 23 24 25 21 C 0.000000 22 H 2.952271 0.000000 23 H 2.181890 3.060717 0.000000 24 H 2.185626 2.393326 1.768764 0.000000 25 H 2.908868 3.283224 4.286124 4.450048 0.000000 26 H 3.511636 4.170604 4.254243 5.072706 1.773123 27 H 2.179294 4.526289 3.805820 4.342753 2.468686 28 H 2.174706 4.199483 2.607699 3.795698 3.091509 29 H 1.106949 2.804308 3.093969 2.507009 2.704877 30 H 1.105216 3.911863 2.503830 2.508195 3.865268 26 27 28 29 30 26 H 0.000000 27 H 2.566013 0.000000 28 H 2.457389 1.771227 0.000000 29 H 3.834738 2.532488 3.089407 0.000000 30 H 4.345969 2.470184 2.530232 1.769511 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7242523 0.7150036 0.6094877 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.3310002467 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_bis_cyclohexane\bis_cyclohexene_IRC_attempt1.chk" B after Tr= 0.000021 -0.000107 0.000075 Rot= 1.000000 -0.000039 0.000035 -0.000030 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.806761168747E-02 A.U. after 11 cycles NFock= 10 Conv=0.52D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.06D-03 Max=6.98D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.61D-04 Max=1.30D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.43D-04 Max=2.40D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.10D-05 Max=5.28D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.15D-06 Max=9.39D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.03D-06 Max=1.24D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=1.92D-07 Max=1.83D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 30 RMS=2.85D-08 Max=2.47D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.08D-09 Max=2.51D-08 NDo= 93 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 0.000369545 -0.000579629 0.000549712 2 6 0.000516794 -0.000864954 0.000738909 3 6 0.000378304 -0.000767973 -0.000498147 4 6 -0.000259239 0.000459866 -0.001199158 5 6 -0.000190211 0.000424541 -0.000591054 6 6 0.000057258 0.000358350 0.000082509 7 1 0.000033972 -0.000069877 -0.000028559 8 1 0.000002071 -0.000020614 0.000116433 9 1 0.000085972 -0.000137006 0.000107893 10 1 0.000060754 -0.000080772 0.000014262 11 1 0.000015363 -0.000049558 0.000104037 12 1 -0.000046080 0.000131220 -0.000072442 13 1 -0.000038825 0.000022128 -0.000206283 14 1 -0.000003461 0.000085491 0.000043798 15 1 0.000071083 -0.000129038 -0.000088861 16 6 0.000758591 0.000498380 -0.001010913 17 6 0.000037364 0.000099445 -0.000214669 18 6 -0.000243750 0.000191688 0.000213384 19 6 -0.000938206 -0.000112982 0.001488787 20 6 -0.000714693 0.000541040 0.000980158 21 6 0.000189284 -0.000102716 -0.000646625 22 1 -0.000029781 -0.000028827 -0.000050917 23 1 0.000098624 0.000147270 -0.000056577 24 1 0.000116684 0.000018942 -0.000179021 25 1 -0.000070817 -0.000141455 0.000137524 26 1 -0.000149732 0.000030838 0.000218902 27 1 -0.000091886 0.000006082 0.000154131 28 1 -0.000076516 0.000166641 0.000094992 29 1 -0.000014956 -0.000119469 -0.000097456 30 1 0.000076490 0.000022947 -0.000104752 ------------------------------------------------------------------- Cartesian Forces: Max 0.001488787 RMS 0.000389129 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 = 0.000000004 at pt 23 Maximum DWI gradient std dev = 0.007265215 at pt 71 Point Number: 64 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17519 NET REACTION COORDINATE UP TO THIS POINT = 11.21039 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.331997 -1.454600 -0.661147 2 6 0 2.700021 -0.764203 -0.841464 3 6 0 2.646303 0.770236 -0.711186 4 6 0 2.025858 1.227771 0.628523 5 6 0 0.773914 0.473050 0.787126 6 6 0 0.715692 -1.060403 0.681624 7 1 0 3.663981 1.187614 -0.812447 8 1 0 3.410170 -1.167445 -0.094056 9 1 0 3.111532 -1.028729 -1.833554 10 1 0 0.653772 -1.160550 -1.488206 11 1 0 1.447945 -2.550049 -0.731250 12 1 0 2.718202 1.014069 1.467946 13 1 0 1.861188 2.321180 0.630178 14 1 0 1.153527 -1.625166 1.515475 15 1 0 2.050193 1.189912 -1.544471 16 6 0 -1.792222 -1.331420 -0.317193 17 6 0 -0.851607 -0.883500 0.791828 18 6 0 -0.559889 0.626457 0.743942 19 6 0 -1.571893 1.648435 0.429962 20 6 0 -2.447380 1.103968 -0.723172 21 6 0 -2.950977 -0.322960 -0.442139 22 1 0 -1.223888 -1.223176 1.775035 23 1 0 -1.249941 -1.401303 -1.281224 24 1 0 -2.184933 -2.343129 -0.111735 25 1 0 -2.199610 1.869289 1.316480 26 1 0 -1.102145 2.606817 0.135088 27 1 0 -3.304464 1.780284 -0.889515 28 1 0 -1.857986 1.108919 -1.660452 29 1 0 -3.548281 -0.327486 0.489811 30 1 0 -3.635210 -0.641947 -1.249384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542937 0.000000 3 C 2.584531 1.540897 0.000000 4 C 3.056109 2.565798 1.545674 0.000000 5 C 2.474831 2.809447 2.416423 1.470415 0.000000 6 C 1.529136 2.518947 3.003068 2.637251 1.538180 7 H 3.527370 2.177074 1.104594 2.182075 3.379604 8 H 2.173212 1.107038 2.172314 2.859282 3.227623 9 H 2.173166 1.106145 2.170812 3.511738 3.819393 10 H 1.109270 2.182316 2.881297 3.473793 2.803608 11 H 1.103797 2.183825 3.529980 4.056463 3.449480 12 H 3.542447 2.914783 2.193910 1.108892 2.129900 13 H 4.025429 3.519796 2.195698 1.105741 2.149973 14 H 2.190577 2.947552 3.595045 3.112377 2.253244 15 H 2.879151 2.176019 1.107176 2.173460 2.753021 16 C 3.145508 4.558162 4.926732 4.692714 3.325761 17 C 2.684291 3.911003 4.150815 3.572665 2.117208 18 C 3.143932 3.882585 3.523881 2.657252 1.343290 19 C 4.387701 5.068195 4.457199 3.627698 2.648000 20 C 4.564407 5.477207 5.104618 4.674640 3.613279 21 C 4.435363 5.682248 5.709379 5.321651 4.002441 22 H 3.538515 4.738543 5.013319 4.228768 2.800779 23 H 2.655887 4.025107 4.496803 4.614110 3.447790 24 H 3.668805 5.185392 5.778687 5.570464 4.182534 25 H 5.237508 5.966439 5.366769 4.328904 3.327393 26 H 4.801473 5.174350 4.259116 3.453932 2.915083 27 H 5.658038 6.521546 6.038511 5.569743 4.599255 28 H 4.212628 4.995474 4.615672 4.509742 3.649913 29 H 5.139281 6.403460 6.404706 5.788703 4.405749 30 H 5.067502 6.349528 6.460753 6.250605 4.983068 6 7 8 9 10 6 C 0.000000 7 H 3.997279 0.000000 8 H 2.805948 2.475239 0.000000 9 H 3.473784 2.502006 1.770390 0.000000 10 H 2.173022 3.877097 3.088920 2.485402 0.000000 11 H 2.179783 4.345980 2.483533 2.509385 1.770423 12 H 2.988608 2.474835 2.770861 3.902260 4.210662 13 H 3.570702 2.572197 3.885146 4.342260 4.250630 14 H 1.098164 4.430952 2.809366 3.924987 3.080214 15 H 3.435158 1.772054 3.083888 2.476363 2.734562 16 C 2.713065 6.030005 5.209756 5.141768 2.717233 17 C 1.581097 5.220512 4.362128 4.756069 2.746175 18 C 2.115771 4.536334 4.436405 4.781471 3.106260 19 C 3.554459 5.400955 5.746714 5.850229 4.064892 20 C 4.082031 6.112585 6.313952 6.056636 3.915414 21 C 3.905270 6.795339 6.426391 6.260045 3.845781 22 H 2.232491 6.033095 4.997109 5.644076 3.765404 23 H 2.798696 5.573945 4.814632 4.412066 1.930007 24 H 3.269317 6.867819 5.717318 5.722312 3.369186 25 H 4.181522 6.275245 6.533069 6.821250 5.018763 26 H 4.129375 5.062402 5.887150 5.903204 4.462217 27 H 5.167169 6.994027 7.376189 7.067302 4.967350 28 H 4.100622 5.587255 5.948856 5.412542 3.389556 29 H 4.330754 7.483858 7.033240 7.088221 4.718453 30 H 4.778520 7.537665 7.158792 6.783022 4.326818 11 12 13 14 15 11 H 0.000000 12 H 4.376409 0.000000 13 H 5.074755 1.773377 0.000000 14 H 2.447420 3.068554 4.105871 0.000000 15 H 3.874447 3.090601 2.458575 4.253462 0.000000 16 C 3.486428 5.388132 5.252276 3.481723 4.756835 17 C 3.222591 4.098956 4.201829 2.257055 4.263540 18 C 4.037051 3.379395 2.957473 2.932723 3.516653 19 C 5.300481 4.459232 3.504101 4.395761 4.150679 20 C 5.340923 5.611801 4.677277 5.042444 4.572754 21 C 4.939031 6.129899 5.594486 4.730216 5.340002 22 H 3.896248 4.543088 4.836409 2.425092 5.249926 23 H 2.983400 5.397973 5.214351 3.694360 4.204114 24 H 3.691127 6.148732 6.219109 3.782671 5.698368 25 H 6.085097 4.993918 4.143102 4.847096 5.167922 26 H 5.817798 4.348380 3.017954 4.990311 3.842626 27 H 6.431347 6.512850 5.411654 6.103667 5.426772 28 H 5.018032 5.544129 4.533081 5.160518 3.910738 29 H 5.602950 6.482695 6.024740 4.984271 6.146846 30 H 5.454153 7.105781 6.520987 5.616331 5.980518 16 17 18 19 20 16 C 0.000000 17 C 1.521616 0.000000 18 C 2.545178 1.538623 0.000000 19 C 3.079987 2.657151 1.472133 0.000000 20 C 2.554440 2.965087 2.437839 1.546815 0.000000 21 C 1.541206 2.498846 2.832928 2.559068 1.539062 22 H 2.170746 1.104839 2.219276 3.190059 3.626785 23 H 1.108290 2.173553 2.947758 3.511796 2.832254 24 H 1.104531 2.173638 3.491617 4.074535 3.510728 25 H 3.616544 3.109698 2.135677 1.108476 2.192552 26 H 4.023739 3.560392 2.141628 1.107299 2.191990 27 H 3.506726 3.992388 3.395908 2.181789 1.104385 28 H 2.786382 3.316053 2.774696 2.177787 1.107206 29 H 2.177816 2.769913 3.147233 2.795345 2.175401 30 H 2.177375 3.460251 3.878118 3.510460 2.176249 21 22 23 24 25 21 C 0.000000 22 H 2.951116 0.000000 23 H 2.181837 3.061556 0.000000 24 H 2.185652 2.395371 1.768884 0.000000 25 H 2.909166 3.275003 4.283306 4.447975 0.000000 26 H 3.512117 4.168104 4.253564 5.072999 1.773151 27 H 2.179159 4.522100 3.807492 4.342905 2.468813 28 H 2.174671 4.200395 2.610507 3.797638 3.091439 29 H 1.106943 2.803010 3.093867 2.506670 2.707049 30 H 1.105248 3.911446 2.503427 2.508300 3.866641 26 27 28 29 30 26 H 0.000000 27 H 2.565770 0.000000 28 H 2.457429 1.771263 0.000000 29 H 3.836606 2.530747 3.089335 0.000000 30 H 4.345992 2.471052 2.528445 1.769531 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7250504 0.7145916 0.6087844 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.2913408234 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_bis_cyclohexane\bis_cyclohexene_IRC_attempt1.chk" B after Tr= 0.000020 -0.000100 0.000081 Rot= 1.000000 -0.000036 0.000034 -0.000030 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.785179829620E-02 A.U. after 11 cycles NFock= 10 Conv=0.52D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.06D-03 Max=6.97D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.60D-04 Max=1.30D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.43D-04 Max=2.39D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.09D-05 Max=5.29D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.14D-06 Max=9.33D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.02D-06 Max=1.23D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=1.92D-07 Max=1.83D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 30 RMS=2.84D-08 Max=2.57D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.08D-09 Max=2.51D-08 NDo= 93 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 0.000385462 -0.000568602 0.000535690 2 6 0.000513596 -0.000807260 0.000729814 3 6 0.000342818 -0.000720671 -0.000477703 4 6 -0.000262774 0.000440920 -0.001153135 5 6 -0.000182643 0.000387791 -0.000568538 6 6 0.000055371 0.000326673 0.000069257 7 1 0.000029674 -0.000063171 -0.000028926 8 1 0.000002631 -0.000014807 0.000113645 9 1 0.000085198 -0.000129234 0.000107343 10 1 0.000061944 -0.000081171 0.000013877 11 1 0.000019805 -0.000047817 0.000101780 12 1 -0.000045225 0.000127302 -0.000071612 13 1 -0.000040050 0.000019304 -0.000197858 14 1 -0.000004735 0.000080749 0.000041222 15 1 0.000064980 -0.000125143 -0.000083829 16 6 0.000700763 0.000487160 -0.000968233 17 6 0.000033634 0.000082434 -0.000223320 18 6 -0.000230167 0.000168139 0.000191381 19 6 -0.000869729 -0.000114638 0.001404278 20 6 -0.000690539 0.000519987 0.000944361 21 6 0.000167839 -0.000072980 -0.000593685 22 1 -0.000028093 -0.000028755 -0.000050441 23 1 0.000089847 0.000141343 -0.000053752 24 1 0.000108984 0.000020700 -0.000171157 25 1 -0.000063129 -0.000132926 0.000129140 26 1 -0.000138871 0.000026346 0.000206091 27 1 -0.000087481 0.000005637 0.000149109 28 1 -0.000076399 0.000158350 0.000091785 29 1 -0.000012274 -0.000110971 -0.000090682 30 1 0.000069564 0.000025308 -0.000095900 ------------------------------------------------------------------- Cartesian Forces: Max 0.001404278 RMS 0.000370504 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 = 0.000000004 at pt 23 Maximum DWI gradient std dev = 0.007562610 at pt 71 Point Number: 65 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17519 NET REACTION COORDINATE UP TO THIS POINT = 11.38558 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.334584 -1.458299 -0.657679 2 6 0 2.703361 -0.769364 -0.836683 3 6 0 2.648484 0.765644 -0.714292 4 6 0 2.024083 1.230593 0.621092 5 6 0 0.772765 0.475484 0.783457 6 6 0 0.716029 -1.058337 0.682055 7 1 0 3.666298 1.182941 -0.814770 8 1 0 3.410845 -1.168783 -0.084713 9 1 0 3.118468 -1.038838 -1.825927 10 1 0 0.658482 -1.166817 -1.487437 11 1 0 1.449752 -2.554103 -0.723410 12 1 0 2.715225 1.023668 1.463245 13 1 0 1.857815 2.323784 0.615046 14 1 0 1.153274 -1.619252 1.518999 15 1 0 2.054692 1.180631 -1.551576 16 6 0 -1.787786 -1.328224 -0.323425 17 6 0 -0.851369 -0.882983 0.790359 18 6 0 -0.561333 0.627415 0.745149 19 6 0 -1.577430 1.647660 0.438909 20 6 0 -2.451829 1.107386 -0.717043 21 6 0 -2.949932 -0.323425 -0.445890 22 1 0 -1.226119 -1.225506 1.771446 23 1 0 -1.242593 -1.390543 -1.286441 24 1 0 -2.177141 -2.342535 -0.124680 25 1 0 -2.205203 1.859554 1.327615 26 1 0 -1.112126 2.610041 0.150285 27 1 0 -3.311722 1.781454 -0.878044 28 1 0 -1.863180 1.121141 -1.654709 29 1 0 -3.550023 -0.335973 0.484188 30 1 0 -3.630434 -0.640347 -1.257134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542797 0.000000 3 C 2.583692 1.540857 0.000000 4 C 3.056272 2.566389 1.545737 0.000000 5 C 2.476294 2.810997 2.417803 1.470493 0.000000 6 C 1.528877 2.517848 3.001846 2.637029 1.538217 7 H 3.526715 2.176976 1.104617 2.181935 3.380438 8 H 2.173240 1.107036 2.172458 2.859769 3.227508 9 H 2.173245 1.106135 2.170892 3.512250 3.821568 10 H 1.109312 2.182424 2.879630 3.472511 2.804848 11 H 1.103799 2.183955 3.529556 4.057273 3.450705 12 H 3.544665 2.916295 2.193787 1.108926 2.129735 13 H 4.024642 3.519947 2.195472 1.105780 2.149862 14 H 2.190138 2.945219 3.593184 3.112259 2.252494 15 H 2.877769 2.175850 1.107180 2.173458 2.755531 16 C 3.142903 4.554795 4.921134 4.687217 3.321893 17 C 2.684435 3.911046 4.151015 3.572685 2.117379 18 C 3.148433 3.887340 3.528739 2.657741 1.343267 19 C 4.396511 5.078810 4.468353 3.630156 2.648797 20 C 4.574186 5.487484 5.111750 4.673283 3.612313 21 C 4.437326 5.684302 5.709674 5.319233 4.001002 22 H 3.537236 4.738271 5.015588 4.233149 2.804465 23 H 2.653633 4.019788 4.485196 4.602196 3.439215 24 H 3.660351 5.176979 5.770189 5.565402 4.179460 25 H 5.242102 5.974060 5.378132 4.333777 3.328671 26 H 4.815660 5.191572 4.276854 3.458373 2.917199 27 H 5.668572 6.533728 6.048367 5.569710 4.598823 28 H 4.227679 5.009637 4.622323 4.505781 3.648250 29 H 5.140317 6.406039 6.408698 5.791678 4.408460 30 H 5.067523 6.349045 6.457267 6.245134 4.979683 6 7 8 9 10 6 C 0.000000 7 H 3.995986 0.000000 8 H 2.803955 2.475651 0.000000 9 H 3.473048 2.501772 1.770366 0.000000 10 H 2.172964 3.875668 3.089197 2.486460 0.000000 11 H 2.179678 4.345909 2.484538 2.509220 1.770426 12 H 2.990282 2.473714 2.772527 3.903228 4.211287 13 H 3.570281 2.572257 3.885819 4.342214 4.247720 14 H 1.098309 4.428775 2.805609 3.922677 3.080288 15 H 3.434255 1.772051 3.083924 2.476476 2.732037 16 C 2.711627 6.024484 5.206551 5.139318 2.713891 17 C 1.580891 5.220517 4.360494 4.756979 2.747465 18 C 2.115986 4.540355 4.437702 4.788295 3.113143 19 C 3.555489 5.411503 5.752341 5.864999 4.078161 20 C 4.084502 6.119374 6.320739 6.071582 3.929318 21 C 3.905333 6.795565 6.426862 6.264327 3.849257 22 H 2.233082 6.035302 4.994996 5.643702 3.765034 23 H 2.796701 5.562599 4.811217 4.408355 1.924718 24 H 3.266561 6.859372 5.710068 5.712910 3.358598 25 H 4.179048 6.286664 6.534944 6.832787 5.028333 26 H 4.133029 5.079496 5.898475 5.926015 4.481277 27 H 5.169246 7.003926 7.384185 7.085187 4.982588 28 H 4.106447 5.593250 5.960199 5.432462 3.409034 29 H 4.331301 7.487970 7.033556 7.092209 4.721136 30 H 4.777751 7.534080 7.157753 6.784541 4.327241 11 12 13 14 15 11 H 0.000000 12 H 4.379878 0.000000 13 H 5.074619 1.773386 0.000000 14 H 2.447498 3.070476 4.106220 0.000000 15 H 3.872990 3.090322 2.457603 4.252097 0.000000 16 C 3.484885 5.385230 5.244835 3.482680 4.750510 17 C 3.221692 4.099840 4.201639 2.256458 4.264781 18 C 4.040197 3.377649 2.957511 2.930228 3.524852 19 C 5.307507 4.457075 3.505578 4.392727 4.168028 20 C 5.350596 5.608842 4.671950 5.042936 4.583726 21 C 4.940664 6.128088 5.589967 4.730355 5.341440 22 H 3.892270 4.548402 4.842042 2.424928 5.253160 23 H 2.986570 5.390131 5.198500 3.696347 4.189668 24 H 3.682064 6.147200 6.213098 3.783713 5.688333 25 H 6.086524 4.992766 4.151069 4.839224 5.186269 26 H 5.830519 4.346155 3.019685 4.989222 3.868886 27 H 6.441475 6.509989 5.408100 6.103016 5.441785 28 H 5.034904 5.540120 4.521497 5.165382 3.919680 29 H 5.601442 6.485408 6.027947 4.983839 6.152825 30 H 5.454871 7.101886 6.512449 5.616852 5.976898 16 17 18 19 20 16 C 0.000000 17 C 1.521720 0.000000 18 C 2.543730 1.538658 0.000000 19 C 3.079170 2.656094 1.472119 0.000000 20 C 2.555011 2.965687 2.437694 1.546834 0.000000 21 C 1.541169 2.499076 2.833386 2.559650 1.539107 22 H 2.171291 1.104667 2.220032 3.186559 3.624545 23 H 1.108386 2.173424 2.943404 3.509933 2.833040 24 H 1.104501 2.173766 3.491138 4.074180 3.511167 25 H 3.614153 3.105322 2.135355 1.108511 2.192535 26 H 4.023785 3.560745 2.141971 1.107244 2.192039 27 H 3.507147 3.992008 3.395762 2.181750 1.104403 28 H 2.788797 3.319432 2.774507 2.177639 1.107210 29 H 2.177678 2.770505 3.150950 2.797852 2.175378 30 H 2.177231 3.460390 3.877594 3.510892 2.176092 21 22 23 24 25 21 C 0.000000 22 H 2.949891 0.000000 23 H 2.181805 3.062381 0.000000 24 H 2.185677 2.397392 1.768999 0.000000 25 H 2.909526 3.266985 4.280542 4.446066 0.000000 26 H 3.512574 4.165642 4.252749 5.073250 1.773176 27 H 2.179029 4.517891 3.809153 4.343053 2.468889 28 H 2.174637 4.201325 2.613294 3.799554 3.091358 29 H 1.106938 2.801577 3.093781 2.506355 2.709290 30 H 1.105278 3.910937 2.503086 2.508377 3.868038 26 27 28 29 30 26 H 0.000000 27 H 2.565587 0.000000 28 H 2.457419 1.771298 0.000000 29 H 3.838468 2.529024 3.089256 0.000000 30 H 4.346000 2.471924 2.526676 1.769551 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7259042 0.7141604 0.6080704 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.2506886991 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_bis_cyclohexane\bis_cyclohexene_IRC_attempt1.chk" B after Tr= 0.000020 -0.000092 0.000087 Rot= 1.000000 -0.000033 0.000033 -0.000031 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.764646500471E-02 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.06D-03 Max=6.95D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.60D-04 Max=1.30D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.43D-04 Max=2.37D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.09D-05 Max=5.29D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.14D-06 Max=9.27D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.02D-06 Max=1.23D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=1.92D-07 Max=1.83D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 30 RMS=2.84D-08 Max=2.58D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.07D-09 Max=2.50D-08 NDo= 93 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 0.000396082 -0.000554750 0.000520296 2 6 0.000507289 -0.000751892 0.000718157 3 6 0.000309966 -0.000675661 -0.000456785 4 6 -0.000263788 0.000421068 -0.001105947 5 6 -0.000174737 0.000353509 -0.000545152 6 6 0.000053207 0.000297178 0.000057348 7 1 0.000025746 -0.000057034 -0.000029124 8 1 0.000002879 -0.000009574 0.000110468 9 1 0.000083963 -0.000121596 0.000106466 10 1 0.000062617 -0.000080871 0.000013587 11 1 0.000023359 -0.000045874 0.000099128 12 1 -0.000044243 0.000123029 -0.000070591 13 1 -0.000040766 0.000016527 -0.000189279 14 1 -0.000005859 0.000076129 0.000038658 15 1 0.000059325 -0.000121081 -0.000078779 16 6 0.000647208 0.000474922 -0.000926346 17 6 0.000030218 0.000067386 -0.000229842 18 6 -0.000216739 0.000146907 0.000170770 19 6 -0.000804153 -0.000115075 0.001321133 20 6 -0.000666362 0.000497813 0.000908068 21 6 0.000148105 -0.000047396 -0.000543304 22 1 -0.000026493 -0.000028481 -0.000049816 23 1 0.000081693 0.000135545 -0.000050915 24 1 0.000101844 0.000022230 -0.000163533 25 1 -0.000055942 -0.000124493 0.000120990 26 1 -0.000128424 0.000022274 0.000193435 27 1 -0.000083161 0.000004995 0.000144023 28 1 -0.000076115 0.000150143 0.000088538 29 1 -0.000009731 -0.000102998 -0.000084170 30 1 0.000063012 0.000027118 -0.000087482 ------------------------------------------------------------------- Cartesian Forces: Max 0.001321133 RMS 0.000352257 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 = 0.000000004 at pt 15 Maximum DWI gradient std dev = 0.007888759 at pt 36 Point Number: 66 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17519 NET REACTION COORDINATE UP TO THIS POINT = 11.56077 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.337365 -1.462087 -0.654140 2 6 0 2.706820 -0.774422 -0.831740 3 6 0 2.650562 0.761118 -0.717414 4 6 0 2.022216 1.233424 0.613601 5 6 0 0.771609 0.477817 0.779760 6 6 0 0.716368 -1.056360 0.682432 7 1 0 3.668427 1.178511 -0.817216 8 1 0 3.411599 -1.169804 -0.075114 9 1 0 3.125664 -1.048878 -1.818022 10 1 0 0.663453 -1.173355 -1.486681 11 1 0 1.451922 -2.558218 -0.715393 12 1 0 2.712195 1.033409 1.458416 13 1 0 1.854220 2.326320 0.599822 14 1 0 1.152926 -1.613406 1.522509 15 1 0 2.058969 1.171212 -1.558662 16 6 0 -1.783476 -1.324949 -0.329696 17 6 0 -0.851142 -0.882538 0.788775 18 6 0 -0.562760 0.628287 0.746280 19 6 0 -1.582814 1.646850 0.447758 20 6 0 -2.456344 1.110826 -0.710844 21 6 0 -2.948964 -0.323751 -0.449498 22 1 0 -1.228341 -1.227931 1.767727 23 1 0 -1.235506 -1.379680 -1.291698 24 1 0 -2.169497 -2.341796 -0.137690 25 1 0 -2.210479 1.849974 1.338629 26 1 0 -1.121825 2.613060 0.165272 27 1 0 -3.319025 1.782638 -0.866391 28 1 0 -1.868622 1.133342 -1.648927 29 1 0 -3.551636 -0.344282 0.478762 30 1 0 -3.625903 -0.638517 -1.264592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542670 0.000000 3 C 2.582854 1.540818 0.000000 4 C 3.056463 2.566931 1.545798 0.000000 5 C 2.477776 2.812485 2.419144 1.470568 0.000000 6 C 1.528620 2.516765 3.000651 2.636871 1.538253 7 H 3.526074 2.176889 1.104638 2.181802 3.381251 8 H 2.173280 1.107034 2.172599 2.860108 3.227230 9 H 2.173332 1.106123 2.170978 3.512732 3.823721 10 H 1.109346 2.182531 2.877944 3.471311 2.806210 11 H 1.103802 2.184087 3.529127 4.058079 3.451929 12 H 3.546907 2.917721 2.193668 1.108959 2.129585 13 H 4.023877 3.520071 2.195252 1.105819 2.149742 14 H 2.189684 2.942953 3.591454 3.112270 2.251731 15 H 2.876306 2.175688 1.107185 2.173464 2.757954 16 C 3.140656 4.551690 4.915556 4.681706 3.318028 17 C 2.684668 3.911119 4.151162 3.572698 2.117538 18 C 3.152986 3.892030 3.533481 2.658176 1.343244 19 C 4.405350 5.089266 4.479243 3.632447 2.649560 20 C 4.584247 5.497912 5.118870 4.671904 3.611410 21 C 4.439629 5.686572 5.709940 5.316729 3.999531 22 H 3.535975 4.737973 5.017782 4.237499 2.808105 23 H 2.651969 4.014951 4.473740 4.590341 3.430706 24 H 3.652217 5.168833 5.761695 5.560314 4.176366 25 H 5.246720 5.981453 5.389123 4.338377 3.329865 26 H 4.829687 5.208415 4.294151 3.462570 2.919238 27 H 5.679371 6.546034 6.058190 5.569638 4.598441 28 H 4.243136 5.024144 4.629178 4.501963 3.646787 29 H 5.141526 6.408643 6.412489 5.794408 4.410997 30 H 5.068032 6.348953 6.453867 6.239633 4.976312 6 7 8 9 10 6 C 0.000000 7 H 3.994777 0.000000 8 H 2.801967 2.476138 0.000000 9 H 3.472324 2.501493 1.770341 0.000000 10 H 2.172910 3.874186 3.089472 2.487521 0.000000 11 H 2.179572 4.345849 2.485555 2.509045 1.770427 12 H 2.992092 2.472637 2.773992 3.904090 4.211976 13 H 3.569882 2.572316 3.886368 4.342177 4.244896 14 H 1.098460 4.426835 2.801926 3.920400 3.080333 15 H 3.433243 1.772047 3.083972 2.476672 2.729402 16 C 2.710306 6.018989 5.203622 5.137215 2.710914 17 C 1.580699 5.220501 4.358875 4.757945 2.748867 18 C 2.116195 4.544250 4.438846 4.795102 3.120197 19 C 3.556494 5.421718 5.757699 5.879666 4.091616 20 C 4.087054 6.126068 6.327573 6.086787 3.943670 21 C 3.905463 6.795724 6.427498 6.268953 3.853198 22 H 2.233650 6.037485 4.992843 5.643315 3.764709 23 H 2.794913 5.551399 4.808296 4.405253 1.920061 24 H 3.263918 6.850961 5.703167 5.703848 3.348229 25 H 4.176578 6.297624 6.536474 6.844137 5.038093 26 H 4.136550 5.096050 5.909296 5.948479 4.500345 27 H 5.171378 7.013691 7.392180 7.103316 4.998278 28 H 4.112445 5.599347 5.971775 5.452849 3.429078 29 H 4.331788 7.491847 7.033840 7.096337 4.724119 30 H 4.777113 7.530536 7.157064 6.786629 4.328273 11 12 13 14 15 11 H 0.000000 12 H 4.383323 0.000000 13 H 5.074480 1.773393 0.000000 14 H 2.447504 3.072631 4.106654 0.000000 15 H 3.871467 3.090057 2.456675 4.250721 0.000000 16 C 3.483893 5.382402 5.237232 3.483723 4.744002 17 C 3.220951 4.100810 4.201364 2.255842 4.265805 18 C 4.043420 3.375884 2.957458 2.927679 3.532845 19 C 5.314615 4.454755 3.506851 4.389605 4.185037 20 C 5.360638 5.605843 4.666502 5.043425 4.594616 21 C 4.942807 6.126234 5.585206 4.730489 5.342710 22 H 3.888362 4.553807 4.847565 2.424697 5.256154 23 H 2.990543 5.382422 5.182537 3.698513 4.175151 24 H 3.673589 6.145770 6.206894 3.784879 5.678055 25 H 6.088049 4.991377 4.158668 4.831284 5.204152 26 H 5.843104 4.343642 3.021241 4.987946 3.894654 27 H 6.451958 6.507049 5.404427 6.102319 5.456729 28 H 5.052238 5.536194 4.509947 5.170337 3.928810 29 H 5.600277 6.487938 6.030759 4.983271 6.158466 30 H 5.456297 7.097999 6.503695 5.617432 5.973220 16 17 18 19 20 16 C 0.000000 17 C 1.521825 0.000000 18 C 2.542244 1.538689 0.000000 19 C 3.078358 2.655078 1.472105 0.000000 20 C 2.555587 2.966316 2.437563 1.546847 0.000000 21 C 1.541140 2.499284 2.833766 2.560215 1.539151 22 H 2.171813 1.104501 2.220788 3.183133 3.622305 23 H 1.108473 2.173305 2.939026 3.508021 2.833806 24 H 1.104471 2.173898 3.490616 4.073848 3.511607 25 H 3.611893 3.101090 2.135035 1.108546 2.192517 26 H 4.023765 3.561071 2.142299 1.107191 2.192083 27 H 3.507570 3.991639 3.395619 2.181709 1.104420 28 H 2.791203 3.322865 2.774414 2.177490 1.107215 29 H 2.177545 2.771010 3.154495 2.800326 2.175355 30 H 2.177098 3.460514 3.877015 3.511304 2.175937 21 22 23 24 25 21 C 0.000000 22 H 2.948588 0.000000 23 H 2.181794 3.063194 0.000000 24 H 2.185703 2.399393 1.769107 0.000000 25 H 2.909954 3.259175 4.277833 4.444337 0.000000 26 H 3.513009 4.163222 4.251783 5.073460 1.773199 27 H 2.178903 4.513653 3.810799 4.343198 2.468911 28 H 2.174601 4.202273 2.616052 3.801441 3.091265 29 H 1.106934 2.799994 3.093709 2.506069 2.711610 30 H 1.105306 3.910329 2.502809 2.508423 3.869466 26 27 28 29 30 26 H 0.000000 27 H 2.565466 0.000000 28 H 2.457354 1.771332 0.000000 29 H 3.840329 2.527318 3.089171 0.000000 30 H 4.345994 2.472797 2.524923 1.769569 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7268155 0.7137108 0.6073473 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.2092079514 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_bis_cyclohexane\bis_cyclohexene_IRC_attempt1.chk" B after Tr= 0.000020 -0.000085 0.000092 Rot= 1.000000 -0.000031 0.000032 -0.000031 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.745140807174E-02 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.05D-03 Max=6.94D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.59D-04 Max=1.30D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.43D-04 Max=2.35D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.09D-05 Max=5.29D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.14D-06 Max=9.21D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.02D-06 Max=1.23D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=1.92D-07 Max=1.83D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 30 RMS=2.84D-08 Max=2.52D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.07D-09 Max=2.50D-08 NDo= 93 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 0.000401882 -0.000538372 0.000503616 2 6 0.000498119 -0.000698768 0.000703894 3 6 0.000279773 -0.000632799 -0.000435374 4 6 -0.000262449 0.000400454 -0.001057701 5 6 -0.000166553 0.000321608 -0.000521098 6 6 0.000050822 0.000269783 0.000046663 7 1 0.000022188 -0.000051444 -0.000029127 8 1 0.000002866 -0.000004904 0.000106897 9 1 0.000082281 -0.000114082 0.000105240 10 1 0.000062809 -0.000079951 0.000013370 11 1 0.000026112 -0.000043757 0.000096127 12 1 -0.000043147 0.000118434 -0.000069373 13 1 -0.000041009 0.000013809 -0.000180568 14 1 -0.000006837 0.000071636 0.000036111 15 1 0.000054124 -0.000116844 -0.000073723 16 6 0.000597474 0.000461671 -0.000884945 17 6 0.000027087 0.000054197 -0.000234318 18 6 -0.000203512 0.000127878 0.000151487 19 6 -0.000741556 -0.000114432 0.001239547 20 6 -0.000642061 0.000474649 0.000871252 21 6 0.000129971 -0.000025642 -0.000495536 22 1 -0.000024965 -0.000028014 -0.000049037 23 1 0.000074103 0.000129829 -0.000048052 24 1 0.000095196 0.000023554 -0.000156080 25 1 -0.000049251 -0.000116206 0.000113077 26 1 -0.000118419 0.000018603 0.000180989 27 1 -0.000078903 0.000004180 0.000138851 28 1 -0.000075646 0.000142021 0.000085265 29 1 -0.000007344 -0.000095511 -0.000077948 30 1 0.000056843 0.000028423 -0.000079505 ------------------------------------------------------------------- Cartesian Forces: Max 0.001239547 RMS 0.000334332 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 = 0.000000004 at pt 15 Maximum DWI gradient std dev = 0.008254209 at pt 36 Point Number: 67 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17519 NET REACTION COORDINATE UP TO THIS POINT = 11.73596 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.340326 -1.465955 -0.650535 2 6 0 2.710388 -0.779378 -0.826641 3 6 0 2.652543 0.756655 -0.720548 4 6 0 2.020266 1.236257 0.606056 5 6 0 0.770449 0.480050 0.776039 6 6 0 0.716706 -1.054466 0.682758 7 1 0 3.670377 1.174309 -0.819781 8 1 0 3.412418 -1.170519 -0.065274 9 1 0 3.133102 -1.058844 -1.809846 10 1 0 0.668668 -1.180137 -1.485933 11 1 0 1.454424 -2.562382 -0.707216 12 1 0 2.709116 1.043274 1.453463 13 1 0 1.850422 2.328783 0.584523 14 1 0 1.152483 -1.607631 1.526002 15 1 0 2.063035 1.161664 -1.565720 16 6 0 -1.779282 -1.321596 -0.336008 17 6 0 -0.850926 -0.882158 0.787079 18 6 0 -0.564170 0.629078 0.747337 19 6 0 -1.588045 1.646007 0.456502 20 6 0 -2.460927 1.114280 -0.704578 21 6 0 -2.948073 -0.323948 -0.452963 22 1 0 -1.230556 -1.230443 1.763883 23 1 0 -1.228669 -1.368708 -1.296993 24 1 0 -2.161986 -2.340918 -0.150772 25 1 0 -2.215442 1.840559 1.349516 26 1 0 -1.131242 2.615881 0.180031 27 1 0 -3.326377 1.783822 -0.854557 28 1 0 -1.874316 1.145517 -1.643111 29 1 0 -3.553119 -0.352425 0.473537 30 1 0 -3.621617 -0.636475 -1.271760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542554 0.000000 3 C 2.582016 1.540778 0.000000 4 C 3.056679 2.567426 1.545856 0.000000 5 C 2.479276 2.813913 2.420446 1.470641 0.000000 6 C 1.528363 2.515697 2.999482 2.636772 1.538288 7 H 3.525446 2.176813 1.104657 2.181678 3.382043 8 H 2.173333 1.107031 2.172739 2.860305 3.226792 9 H 2.173427 1.106110 2.171069 3.513186 3.825849 10 H 1.109372 2.182635 2.876236 3.470186 2.807685 11 H 1.103804 2.184220 3.528693 4.058882 3.453152 12 H 3.549172 2.919064 2.193553 1.108988 2.129450 13 H 4.023133 3.520169 2.195039 1.105859 2.149612 14 H 2.189216 2.940749 3.589848 3.112402 2.250957 15 H 2.874761 2.175533 1.107189 2.173478 2.760292 16 C 3.138745 4.548831 4.909997 4.676180 3.314167 17 C 2.684984 3.911217 4.151258 3.572701 2.117685 18 C 3.157580 3.896651 3.538107 2.658559 1.343220 19 C 4.414204 5.099557 4.489875 3.634579 2.650293 20 C 4.594569 5.508479 5.125985 4.670517 3.610576 21 C 4.442250 5.689045 5.710184 5.314146 3.998032 22 H 3.534729 4.737649 5.019901 4.241817 2.811697 23 H 2.650868 4.010575 4.462427 4.578539 3.422257 24 H 3.644382 5.160935 5.753199 5.555196 4.173250 25 H 5.251355 5.988617 5.399749 4.342711 3.330977 26 H 4.843539 5.224872 4.311008 3.466534 2.921202 27 H 5.690412 6.558453 6.067991 5.569543 4.598113 28 H 4.258981 5.038984 4.636247 4.498306 3.645533 29 H 5.142887 6.411261 6.416084 5.796903 4.413361 30 H 5.069008 6.349240 6.450560 6.234113 4.972962 6 7 8 9 10 6 C 0.000000 7 H 3.993649 0.000000 8 H 2.799979 2.476700 0.000000 9 H 3.471608 2.501172 1.770316 0.000000 10 H 2.172860 3.872651 3.089745 2.488587 0.000000 11 H 2.179464 4.345800 2.486587 2.508861 1.770428 12 H 2.994028 2.471605 2.775261 3.904849 4.212723 13 H 3.569501 2.572376 3.886796 4.342152 4.242151 14 H 1.098614 4.425119 2.798309 3.918150 3.080354 15 H 3.432126 1.772041 3.084031 2.476952 2.726656 16 C 2.709095 6.013514 5.200949 5.135441 2.708284 17 C 1.580520 5.220463 4.357265 4.758961 2.750371 18 C 2.116396 4.548024 4.439835 4.801883 3.127402 19 C 3.557475 5.431611 5.762786 5.894216 4.105228 20 C 4.089684 6.132680 6.334446 6.102233 3.958438 21 C 3.905653 6.795822 6.428284 6.273906 3.857577 22 H 2.234195 6.039643 4.990652 5.642915 3.764424 23 H 2.793321 5.540335 4.805840 4.402735 1.916023 24 H 3.261380 6.842577 5.696589 5.695104 3.338065 25 H 4.174114 6.308138 6.537663 6.855292 5.048016 26 H 4.139938 5.112073 5.919615 5.970581 4.519387 27 H 5.173561 7.023338 7.400166 7.121671 5.014387 28 H 4.118615 5.605561 5.983574 5.473687 3.449658 29 H 4.332209 7.495497 7.034081 7.100592 4.727379 30 H 4.776599 7.527044 7.156708 6.789269 4.329895 11 12 13 14 15 11 H 0.000000 12 H 4.386746 0.000000 13 H 5.074337 1.773399 0.000000 14 H 2.447443 3.075007 4.107171 0.000000 15 H 3.869878 3.089806 2.455793 4.249334 0.000000 16 C 3.483417 5.379641 5.229474 3.484844 4.737317 17 C 3.220358 4.101860 4.201006 2.255208 4.266620 18 C 4.046710 3.374104 2.957323 2.925078 3.540634 19 C 5.321785 4.452282 3.507938 4.386398 4.201709 20 C 5.371017 5.602814 4.660958 5.043909 4.605437 21 C 4.945423 6.124341 5.580225 4.730613 5.343826 22 H 3.884521 4.559294 4.852978 2.424403 5.258913 23 H 2.995276 5.374832 5.166463 3.700847 4.160566 24 H 3.665665 6.144426 6.200499 3.786157 5.667536 25 H 6.089660 4.989764 4.165913 4.823286 5.221578 26 H 5.855534 4.340860 3.022641 4.986490 3.919924 27 H 6.462759 6.504041 5.400665 6.101574 5.471618 28 H 5.070003 5.532366 4.498461 5.175385 3.938145 29 H 5.599426 6.490286 6.033195 4.982561 6.163783 30 H 5.458390 7.094123 6.494748 5.618064 5.969505 16 17 18 19 20 16 C 0.000000 17 C 1.521931 0.000000 18 C 2.540721 1.538715 0.000000 19 C 3.077550 2.654100 1.472091 0.000000 20 C 2.556165 2.966970 2.437451 1.546856 0.000000 21 C 1.541121 2.499466 2.834073 2.560767 1.539195 22 H 2.172314 1.104340 2.221543 3.179781 3.620060 23 H 1.108552 2.173195 2.934620 3.506053 2.834546 24 H 1.104442 2.174034 3.490056 4.073545 3.512046 25 H 3.609772 3.097004 2.134715 1.108581 2.192497 26 H 4.023677 3.561371 2.142613 1.107140 2.192122 27 H 3.507994 3.991275 3.395480 2.181666 1.104438 28 H 2.793600 3.326352 2.774425 2.177341 1.107219 29 H 2.177419 2.771421 3.157868 2.802773 2.175330 30 H 2.176976 3.460622 3.876385 3.511699 2.175785 21 22 23 24 25 21 C 0.000000 22 H 2.947203 0.000000 23 H 2.181802 3.063998 0.000000 24 H 2.185732 2.401379 1.769209 0.000000 25 H 2.910459 3.251577 4.275176 4.442801 0.000000 26 H 3.513424 4.160847 4.250652 5.073630 1.773220 27 H 2.178781 4.509377 3.812424 4.343340 2.468873 28 H 2.174565 4.203239 2.618776 3.803297 3.091160 29 H 1.106930 2.798251 3.093651 2.505816 2.714019 30 H 1.105334 3.909616 2.502600 2.508439 3.870932 26 27 28 29 30 26 H 0.000000 27 H 2.565407 0.000000 28 H 2.457229 1.771364 0.000000 29 H 3.842196 2.525628 3.089079 0.000000 30 H 4.345973 2.473674 2.523184 1.769586 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7277857 0.7132435 0.6066165 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.1670332959 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_bis_cyclohexane\bis_cyclohexene_IRC_attempt1.chk" B after Tr= 0.000020 -0.000078 0.000097 Rot= 1.000000 -0.000029 0.000032 -0.000031 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.726645355087E-02 A.U. after 11 cycles NFock= 10 Conv=0.47D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.05D-03 Max=6.93D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.58D-04 Max=1.30D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.43D-04 Max=2.34D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.09D-05 Max=5.29D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.13D-06 Max=9.16D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.02D-06 Max=1.23D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=1.92D-07 Max=1.83D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 30 RMS=2.84D-08 Max=2.45D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.07D-09 Max=2.49D-08 NDo= 93 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 0.000403310 -0.000519753 0.000485728 2 6 0.000486338 -0.000647812 0.000687017 3 6 0.000252219 -0.000591935 -0.000413466 4 6 -0.000258932 0.000379219 -0.001008501 5 6 -0.000158143 0.000291990 -0.000496541 6 6 0.000048265 0.000244408 0.000037076 7 1 0.000018992 -0.000046373 -0.000028920 8 1 0.000002635 -0.000000783 0.000102939 9 1 0.000080169 -0.000106688 0.000103648 10 1 0.000062554 -0.000078479 0.000013210 11 1 0.000028141 -0.000041493 0.000092815 12 1 -0.000041950 0.000113549 -0.000067958 13 1 -0.000040810 0.000011162 -0.000171743 14 1 -0.000007673 0.000067273 0.000033583 15 1 0.000049379 -0.000112429 -0.000068673 16 6 0.000551132 0.000447413 -0.000843775 17 6 0.000024220 0.000042757 -0.000236837 18 6 -0.000190530 0.000110925 0.000133469 19 6 -0.000681974 -0.000112837 0.001159685 20 6 -0.000617534 0.000450630 0.000833891 21 6 0.000113329 -0.000007399 -0.000450394 22 1 -0.000023493 -0.000027367 -0.000048104 23 1 0.000067021 0.000124146 -0.000045149 24 1 0.000088978 0.000024687 -0.000148732 25 1 -0.000043047 -0.000108108 0.000105395 26 1 -0.000108875 0.000015308 0.000168796 27 1 -0.000074685 0.000003214 0.000133571 28 1 -0.000074972 0.000133980 0.000081981 29 1 -0.000005123 -0.000088471 -0.000072036 30 1 0.000051061 0.000029267 -0.000071971 ------------------------------------------------------------------- Cartesian Forces: Max 0.001159685 RMS 0.000316682 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 = 0.000000004 at pt 15 Maximum DWI gradient std dev = 0.008664558 at pt 36 Point Number: 68 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17519 NET REACTION COORDINATE UP TO THIS POINT = 11.91115 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.343453 -1.469891 -0.646868 2 6 0 2.714058 -0.784232 -0.821394 3 6 0 2.654433 0.752249 -0.723688 4 6 0 2.018240 1.239086 0.598467 5 6 0 0.769286 0.482190 0.772297 6 6 0 0.717042 -1.052653 0.683034 7 1 0 3.672161 1.170318 -0.822456 8 1 0 3.413290 -1.170941 -0.055208 9 1 0 3.140768 -1.068728 -1.801407 10 1 0 0.674114 -1.187138 -1.485190 11 1 0 1.457231 -2.566585 -0.698892 12 1 0 2.705994 1.053244 1.448392 13 1 0 1.846441 2.331166 0.569162 14 1 0 1.151948 -1.601926 1.529472 15 1 0 2.066906 1.151995 -1.572741 16 6 0 -1.775197 -1.318168 -0.342360 17 6 0 -0.850719 -0.881840 0.785274 18 6 0 -0.565560 0.629792 0.748318 19 6 0 -1.593124 1.645137 0.465135 20 6 0 -2.465579 1.117743 -0.698245 21 6 0 -2.947256 -0.324027 -0.456287 22 1 0 -1.232766 -1.233033 1.759915 23 1 0 -1.222067 -1.357623 -1.302326 24 1 0 -2.154594 -2.339907 -0.163930 25 1 0 -2.220095 1.831321 1.360273 26 1 0 -1.140376 2.618510 0.194549 27 1 0 -3.333782 1.784994 -0.842541 28 1 0 -1.880266 1.157660 -1.637264 29 1 0 -3.554472 -0.360414 0.468511 30 1 0 -3.617575 -0.634239 -1.278639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542448 0.000000 3 C 2.581178 1.540738 0.000000 4 C 3.056919 2.567875 1.545913 0.000000 5 C 2.480790 2.815281 2.421710 1.470712 0.000000 6 C 1.528108 2.514642 2.998336 2.636728 1.538324 7 H 3.524829 2.176747 1.104675 2.181561 3.382815 8 H 2.173398 1.107028 2.172876 2.860364 3.226199 9 H 2.173531 1.106095 2.171165 3.513612 3.827953 10 H 1.109391 2.182734 2.874504 3.469130 2.809263 11 H 1.103807 2.184354 3.528253 4.059681 3.454374 12 H 3.551456 2.920327 2.193442 1.109016 2.129329 13 H 4.022407 3.520242 2.194833 1.105899 2.149474 14 H 2.188735 2.938602 3.588360 3.112648 2.250174 15 H 2.873136 2.175385 1.107193 2.173499 2.762546 16 C 3.137152 4.546203 4.904453 4.670639 3.310309 17 C 2.685373 3.911336 4.151302 3.572695 2.117821 18 C 3.162206 3.901199 3.542620 2.658894 1.343197 19 C 4.423057 5.109677 4.500255 3.636565 2.650996 20 C 4.605129 5.519176 5.133104 4.669135 3.609817 21 C 4.445167 5.691710 5.710412 5.311495 3.996510 22 H 3.533498 4.737298 5.021946 4.246101 2.815243 23 H 2.650306 4.006639 4.451251 4.566783 3.413864 24 H 3.636824 5.153267 5.744694 5.550044 4.170112 25 H 5.255996 5.995552 5.410020 4.346789 3.332007 26 H 4.857202 5.240940 4.327432 3.470276 2.923092 27 H 5.701675 6.570977 6.077781 5.569440 4.597844 28 H 4.275193 5.054146 4.643542 4.494827 3.644499 29 H 5.144383 6.413886 6.419491 5.799173 4.415558 30 H 5.070428 6.349893 6.447356 6.228585 4.969638 6 7 8 9 10 6 C 0.000000 7 H 3.992597 0.000000 8 H 2.797989 2.477333 0.000000 9 H 3.470901 2.500810 1.770291 0.000000 10 H 2.172814 3.871060 3.090016 2.489658 0.000000 11 H 2.179355 4.345760 2.487633 2.508668 1.770427 12 H 2.996081 2.470615 2.776343 3.905508 4.213520 13 H 3.569137 2.572435 3.887108 4.342137 4.239478 14 H 1.098773 4.423616 2.794750 3.915924 3.080351 15 H 3.430907 1.772035 3.084102 2.477312 2.723798 16 C 2.707985 6.008058 5.198512 5.133980 2.705984 17 C 1.580350 5.220402 4.355659 4.760023 2.751968 18 C 2.116590 4.551679 4.440669 4.808632 3.134738 19 C 3.558429 5.441192 5.767602 5.908638 4.118970 20 C 4.092387 6.139222 6.341346 6.117904 3.973591 21 C 3.905897 6.795869 6.429205 6.279169 3.862372 22 H 2.234718 6.041775 4.988423 5.642501 3.764174 23 H 2.791918 5.529397 4.803821 4.400781 1.912591 24 H 3.258936 6.834209 5.690311 5.686659 3.328092 25 H 4.171658 6.318221 6.538516 6.866248 5.058082 26 H 4.143194 5.127580 5.929435 5.992308 4.538376 27 H 5.175790 7.032885 7.408133 7.140235 5.030884 28 H 4.124958 5.611909 5.995584 5.494955 3.470743 29 H 4.332557 7.498930 7.034269 7.104961 4.730894 30 H 4.776205 7.523614 7.156668 6.792441 4.332084 11 12 13 14 15 11 H 0.000000 12 H 4.390148 0.000000 13 H 5.074191 1.773404 0.000000 14 H 2.447320 3.077589 4.107764 0.000000 15 H 3.868224 3.089569 2.454954 4.247935 0.000000 16 C 3.483425 5.376937 5.221568 3.486036 4.730465 17 C 3.219900 4.102985 4.200570 2.254558 4.267231 18 C 4.050053 3.372311 2.957114 2.922431 3.548224 19 C 5.328999 4.449668 3.508855 4.383110 4.218051 20 C 5.381702 5.599766 4.655345 5.044385 4.616204 21 C 4.948478 6.122411 5.575045 4.730723 5.344805 22 H 3.880745 4.564859 4.858284 2.424056 5.261444 23 H 3.000727 5.367345 5.150279 3.703339 4.145920 24 H 3.658258 6.143156 6.193919 3.787539 5.656783 25 H 6.091344 4.987938 4.172819 4.815235 5.238553 26 H 5.867795 4.337827 3.023901 4.984862 3.944698 27 H 6.473847 6.500979 5.396844 6.100775 5.486467 28 H 5.088166 5.528649 4.487068 5.180526 3.947704 29 H 5.598856 6.492459 6.035279 4.981704 6.168791 30 H 5.461110 7.090262 6.485635 5.618741 5.965773 16 17 18 19 20 16 C 0.000000 17 C 1.522038 0.000000 18 C 2.539163 1.538737 0.000000 19 C 3.076748 2.653162 1.472075 0.000000 20 C 2.556745 2.967648 2.437358 1.546860 0.000000 21 C 1.541110 2.499619 2.834311 2.561308 1.539239 22 H 2.172795 1.104183 2.222298 3.176504 3.617807 23 H 1.108623 2.173096 2.930182 3.504022 2.835255 24 H 1.104414 2.174175 3.489461 4.073272 3.512484 25 H 3.607794 3.093066 2.134396 1.108616 2.192477 26 H 4.023519 3.561644 2.142912 1.107092 2.192156 27 H 3.508417 3.990913 3.395347 2.181620 1.104456 28 H 2.795987 3.329898 2.774545 2.177192 1.107222 29 H 2.177298 2.771732 3.161074 2.805197 2.175305 30 H 2.176863 3.460712 3.875709 3.512079 2.175635 21 22 23 24 25 21 C 0.000000 22 H 2.945729 0.000000 23 H 2.181830 3.064794 0.000000 24 H 2.185762 2.403356 1.769304 0.000000 25 H 2.911045 3.244194 4.272571 4.441467 0.000000 26 H 3.513820 4.158520 4.249347 5.073761 1.773238 27 H 2.178662 4.505057 3.814025 4.343479 2.468773 28 H 2.174528 4.204223 2.621461 3.805121 3.091041 29 H 1.106926 2.796338 3.093607 2.505600 2.716524 30 H 1.105360 3.908795 2.502459 2.508424 3.872440 26 27 28 29 30 26 H 0.000000 27 H 2.565412 0.000000 28 H 2.457043 1.771396 0.000000 29 H 3.844074 2.523953 3.088981 0.000000 30 H 4.345937 2.474552 2.521459 1.769603 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7288163 0.7127588 0.6058789 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.1242704862 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_bis_cyclohexane\bis_cyclohexene_IRC_attempt1.chk" B after Tr= 0.000019 -0.000072 0.000101 Rot= 1.000000 -0.000026 0.000031 -0.000031 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.709145468863E-02 A.U. after 11 cycles NFock= 10 Conv=0.47D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.05D-03 Max=6.92D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.58D-04 Max=1.30D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.43D-04 Max=2.32D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.08D-05 Max=5.29D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.13D-06 Max=9.10D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.01D-06 Max=1.23D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=1.92D-07 Max=1.83D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 29 RMS=2.84D-08 Max=2.42D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.06D-09 Max=2.49D-08 NDo= 93 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 0.000400785 -0.000499153 0.000466697 2 6 0.000472189 -0.000598951 0.000667562 3 6 0.000227245 -0.000552916 -0.000391070 4 6 -0.000253408 0.000357502 -0.000958452 5 6 -0.000149565 0.000264553 -0.000471632 6 6 0.000045581 0.000220952 0.000028471 7 1 0.000016150 -0.000041788 -0.000028493 8 1 0.000002230 0.000002807 0.000098608 9 1 0.000077649 -0.000099411 0.000101681 10 1 0.000061885 -0.000076519 0.000013087 11 1 0.000029518 -0.000039106 0.000089229 12 1 -0.000040665 0.000108408 -0.000066348 13 1 -0.000040207 0.000008598 -0.000162820 14 1 -0.000008370 0.000063041 0.000031077 15 1 0.000045082 -0.000107836 -0.000063643 16 6 0.000507788 0.000432148 -0.000802615 17 6 0.000021591 0.000032949 -0.000237484 18 6 -0.000177820 0.000095923 0.000116654 19 6 -0.000625409 -0.000110414 0.001081662 20 6 -0.000592687 0.000425882 0.000795960 21 6 0.000098073 0.000007648 -0.000407855 22 1 -0.000022064 -0.000026550 -0.000047016 23 1 0.000060396 0.000118458 -0.000042197 24 1 0.000083129 0.000025642 -0.000141440 25 1 -0.000037317 -0.000100231 0.000097941 26 1 -0.000099802 0.000012363 0.000156895 27 1 -0.000070487 0.000002122 0.000128166 28 1 -0.000074078 0.000126020 0.000078696 29 1 -0.000003076 -0.000081837 -0.000066446 30 1 0.000045662 0.000029695 -0.000064875 ------------------------------------------------------------------- Cartesian Forces: Max 0.001081662 RMS 0.000299264 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 = 0.000000004 at pt 15 Maximum DWI gradient std dev = 0.009127486 at pt 36 Point Number: 69 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17519 NET REACTION COORDINATE UP TO THIS POINT = 12.08634 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.346732 -1.473887 -0.643143 2 6 0 2.717818 -0.788985 -0.816004 3 6 0 2.656242 0.747897 -0.726829 4 6 0 2.016147 1.241905 0.590838 5 6 0 0.768123 0.484241 0.768537 6 6 0 0.717376 -1.050916 0.683261 7 1 0 3.673793 1.166523 -0.825231 8 1 0 3.414205 -1.171083 -0.044933 9 1 0 3.148644 -1.078525 -1.792716 10 1 0 0.679775 -1.194336 -1.484447 11 1 0 1.460318 -2.570818 -0.690437 12 1 0 2.702831 1.063301 1.443211 13 1 0 1.842295 2.333465 0.553750 14 1 0 1.151323 -1.596289 1.532917 15 1 0 2.070598 1.142215 -1.579718 16 6 0 -1.771213 -1.314667 -0.348751 17 6 0 -0.850522 -0.881577 0.783365 18 6 0 -0.566931 0.630436 0.749225 19 6 0 -1.598055 1.644242 0.473653 20 6 0 -2.470303 1.121205 -0.691848 21 6 0 -2.946513 -0.324000 -0.459470 22 1 0 -1.234972 -1.235692 1.755829 23 1 0 -1.215691 -1.346423 -1.307694 24 1 0 -2.147308 -2.338765 -0.177166 25 1 0 -2.224444 1.822265 1.370900 26 1 0 -1.149233 2.620957 0.208815 27 1 0 -3.341245 1.786142 -0.830344 28 1 0 -1.886475 1.169764 -1.631388 29 1 0 -3.555697 -0.368261 0.463685 30 1 0 -3.613772 -0.631827 -1.285232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542352 0.000000 3 C 2.580338 1.540698 0.000000 4 C 3.057181 2.568280 1.545966 0.000000 5 C 2.482316 2.816591 2.422937 1.470780 0.000000 6 C 1.527855 2.513598 2.997213 2.636736 1.538360 7 H 3.524222 2.176692 1.104691 2.181451 3.383567 8 H 2.173474 1.107025 2.173011 2.860294 3.225458 9 H 2.173641 1.106079 2.171265 3.514011 3.830030 10 H 1.109403 2.182830 2.872747 3.468136 2.810936 11 H 1.103810 2.184491 3.527808 4.060476 3.455593 12 H 3.553758 2.921513 2.193336 1.109041 2.129222 13 H 4.021699 3.520292 2.194633 1.105939 2.149327 14 H 2.188242 2.936508 3.586982 3.113002 2.249383 15 H 2.871436 2.175244 1.107197 2.173526 2.764719 16 C 3.135857 4.543794 4.898925 4.665081 3.306453 17 C 2.685830 3.911472 4.151297 3.572679 2.117945 18 C 3.166855 3.905672 3.547023 2.659186 1.343174 19 C 4.431899 5.119626 4.510391 3.638414 2.651671 20 C 4.615910 5.529995 5.140238 4.667771 3.609134 21 C 4.448362 5.694557 5.710631 5.308785 3.994969 22 H 3.532279 4.736922 5.023919 4.250349 2.818742 23 H 2.650262 4.003123 4.440208 4.555068 3.405523 24 H 3.629527 5.145813 5.736175 5.544852 4.166948 25 H 5.260635 6.002261 5.419947 4.350624 3.332958 26 H 4.870669 5.256619 4.343434 3.473810 2.924911 27 H 5.713139 6.583596 6.087571 5.569345 4.597638 28 H 4.291753 5.069622 4.651073 4.491542 3.643690 29 H 5.145997 6.416511 6.422719 5.801229 4.417592 30 H 5.072271 6.350898 6.444263 6.223061 4.966345 6 7 8 9 10 6 C 0.000000 7 H 3.991615 0.000000 8 H 2.795996 2.478035 0.000000 9 H 3.470201 2.500410 1.770265 0.000000 10 H 2.172773 3.869415 3.090283 2.490734 0.000000 11 H 2.179246 4.345729 2.488695 2.508466 1.770425 12 H 2.998244 2.469667 2.777246 3.906071 4.214364 13 H 3.568788 2.572494 3.887309 4.342133 4.236871 14 H 1.098935 4.422313 2.791244 3.913721 3.080327 15 H 3.429593 1.772027 3.084184 2.477748 2.720833 16 C 2.706970 6.002619 5.196295 5.132815 2.704002 17 C 1.580190 5.220319 4.354054 4.761125 2.753652 18 C 2.116775 4.555222 4.441351 4.815341 3.142190 19 C 3.559358 5.450477 5.772151 5.922924 4.132818 20 C 4.095159 6.145711 6.348268 6.133782 3.989101 21 C 3.906190 6.795874 6.430250 6.284726 3.867560 22 H 2.235220 6.043881 4.986157 5.642071 3.763955 23 H 2.790695 5.518581 4.802213 4.399368 1.909755 24 H 3.256579 6.825852 5.684311 5.678496 3.318298 25 H 4.169210 6.327890 6.539042 6.876999 5.068271 26 H 4.146321 5.142588 5.938764 6.013654 4.557287 27 H 5.178059 7.042352 7.416074 7.158989 5.047742 28 H 4.131472 5.618406 6.007796 5.516634 3.492305 29 H 4.332826 7.502160 7.034398 7.109431 4.734643 30 H 4.775923 7.520257 7.156926 6.796127 4.334817 11 12 13 14 15 11 H 0.000000 12 H 4.393531 0.000000 13 H 5.074041 1.773408 0.000000 14 H 2.447139 3.080364 4.108427 0.000000 15 H 3.866506 3.089344 2.454156 4.246524 0.000000 16 C 3.483886 5.374284 5.213522 3.487292 4.723458 17 C 3.219567 4.104176 4.200057 2.253892 4.267650 18 C 4.053442 3.370509 2.956837 2.919739 3.555622 19 C 5.336242 4.446926 3.509623 4.379745 4.234073 20 C 5.392663 5.596708 4.649687 5.044852 4.626936 21 C 4.951939 6.120448 5.569687 4.730813 5.345665 22 H 3.877031 4.570492 4.863481 2.423660 5.263754 23 H 3.006855 5.359950 5.133988 3.705977 4.131224 24 H 3.651337 6.141948 6.187156 3.789014 5.645804 25 H 6.093091 4.985909 4.179405 4.807137 5.255093 26 H 5.879876 4.334561 3.025041 4.983069 3.968984 27 H 6.485190 6.497876 5.392992 6.099919 5.501295 28 H 5.106698 5.525054 4.475797 5.185759 3.957506 29 H 5.598541 6.494460 6.037032 4.980698 6.173510 30 H 5.464417 7.086418 6.476378 5.619456 5.962046 16 17 18 19 20 16 C 0.000000 17 C 1.522145 0.000000 18 C 2.537572 1.538757 0.000000 19 C 3.075951 2.652261 1.472059 0.000000 20 C 2.557325 2.968346 2.437287 1.546860 0.000000 21 C 1.541106 2.499742 2.834485 2.561843 1.539283 22 H 2.173257 1.104031 2.223053 3.173299 3.615539 23 H 1.108686 2.173007 2.925710 3.501925 2.835931 24 H 1.104385 2.174321 3.488832 4.073032 3.512921 25 H 3.605962 3.089275 2.134077 1.108651 2.192455 26 H 4.023292 3.561893 2.143197 1.107047 2.192185 27 H 3.508839 3.990549 3.395219 2.181572 1.104474 28 H 2.798364 3.333501 2.774777 2.177043 1.107226 29 H 2.177182 2.771942 3.164120 2.807603 2.175281 30 H 2.176761 3.460783 3.874992 3.512447 2.175488 21 22 23 24 25 21 C 0.000000 22 H 2.944164 0.000000 23 H 2.181874 3.065584 0.000000 24 H 2.185795 2.405326 1.769392 0.000000 25 H 2.911716 3.237024 4.270015 4.440341 0.000000 26 H 3.514199 4.156242 4.247861 5.073853 1.773254 27 H 2.178546 4.500684 3.815600 4.343615 2.468608 28 H 2.174489 4.205225 2.624105 3.806911 3.090908 29 H 1.106924 2.794251 3.093576 2.505421 2.719132 30 H 1.105384 3.907863 2.502387 2.508379 3.873995 26 27 28 29 30 26 H 0.000000 27 H 2.565479 0.000000 28 H 2.456793 1.771426 0.000000 29 H 3.845967 2.522292 3.088876 0.000000 30 H 4.345887 2.475433 2.519743 1.769619 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7299086 0.7122569 0.6051354 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.0809972436 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_bis_cyclohexane\bis_cyclohexene_IRC_attempt1.chk" B after Tr= 0.000019 -0.000065 0.000106 Rot= 1.000000 -0.000024 0.000030 -0.000032 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.692628927504E-02 A.U. after 11 cycles NFock= 10 Conv=0.50D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.05D-03 Max=6.91D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.57D-04 Max=1.30D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.43D-04 Max=2.31D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.08D-05 Max=5.29D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.13D-06 Max=9.05D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.01D-06 Max=1.23D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=1.92D-07 Max=1.83D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 29 RMS=2.83D-08 Max=2.43D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.06D-09 Max=2.48D-08 NDo= 93 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 0.000394698 -0.000476814 0.000446582 2 6 0.000455915 -0.000552117 0.000645598 3 6 0.000204763 -0.000515580 -0.000368213 4 6 -0.000246057 0.000335445 -0.000907648 5 6 -0.000140860 0.000239184 -0.000446500 6 6 0.000042806 0.000199317 0.000020742 7 1 0.000013650 -0.000037654 -0.000027836 8 1 0.000001688 0.000005884 0.000093925 9 1 0.000074749 -0.000092251 0.000099337 10 1 0.000060834 -0.000074125 0.000012989 11 1 0.000030309 -0.000036617 0.000085395 12 1 -0.000039298 0.000103038 -0.000064545 13 1 -0.000039229 0.000006124 -0.000153816 14 1 -0.000008932 0.000058939 0.000028596 15 1 0.000041216 -0.000103066 -0.000058642 16 6 0.000467074 0.000415876 -0.000761288 17 6 0.000019185 0.000024653 -0.000236350 18 6 -0.000165410 0.000082733 0.000100994 19 6 -0.000571825 -0.000107274 0.001005567 20 6 -0.000567432 0.000400535 0.000757436 21 6 0.000084105 0.000019803 -0.000367868 22 1 -0.000020666 -0.000025574 -0.000045772 23 1 0.000054182 0.000112730 -0.000039193 24 1 0.000077597 0.000026430 -0.000134156 25 1 -0.000032048 -0.000092603 0.000090705 26 1 -0.000091205 0.000009743 0.000145314 27 1 -0.000066292 0.000000929 0.000122617 28 1 -0.000072949 0.000118135 0.000075420 29 1 -0.000001206 -0.000075570 -0.000061183 30 1 0.000040643 0.000029748 -0.000058207 ------------------------------------------------------------------- Cartesian Forces: Max 0.001005567 RMS 0.000282040 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 = 0.000000004 at pt 15 Maximum DWI gradient std dev = 0.009652781 at pt 36 Point Number: 70 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17519 NET REACTION COORDINATE UP TO THIS POINT = 12.26153 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.350150 -1.477933 -0.639365 2 6 0 2.721662 -0.793639 -0.810480 3 6 0 2.657978 0.743595 -0.729965 4 6 0 2.013995 1.244709 0.583177 5 6 0 0.766961 0.486206 0.764762 6 6 0 0.717705 -1.049249 0.683442 7 1 0 3.675290 1.162906 -0.828094 8 1 0 3.415152 -1.170961 -0.034466 9 1 0 3.156713 -1.088229 -1.783783 10 1 0 0.685638 -1.201708 -1.483703 11 1 0 1.463660 -2.575070 -0.681864 12 1 0 2.699630 1.073429 1.437925 13 1 0 1.838004 2.335674 0.538298 14 1 0 1.150611 -1.590720 1.536334 15 1 0 2.074129 1.132333 -1.586643 16 6 0 -1.767324 -1.311094 -0.355182 17 6 0 -0.850334 -0.881363 0.781354 18 6 0 -0.568281 0.631016 0.750056 19 6 0 -1.602840 1.643326 0.482054 20 6 0 -2.475100 1.124661 -0.685386 21 6 0 -2.945842 -0.323877 -0.462516 22 1 0 -1.237176 -1.238413 1.751626 23 1 0 -1.209532 -1.335107 -1.313094 24 1 0 -2.140116 -2.337497 -0.190481 25 1 0 -2.228496 1.813395 1.381396 26 1 0 -1.157819 2.623230 0.222819 27 1 0 -3.348768 1.787254 -0.817966 28 1 0 -1.892945 1.181826 -1.625485 29 1 0 -3.556799 -0.375980 0.459054 30 1 0 -3.610204 -0.629256 -1.291547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542266 0.000000 3 C 2.579498 1.540658 0.000000 4 C 3.057462 2.568645 1.546018 0.000000 5 C 2.483852 2.817844 2.424129 1.470847 0.000000 6 C 1.527604 2.512565 2.996109 2.636791 1.538396 7 H 3.523624 2.176646 1.104705 2.181348 3.384300 8 H 2.173561 1.107022 2.173144 2.860103 3.224575 9 H 2.173759 1.106061 2.171370 3.514386 3.832080 10 H 1.109407 2.182921 2.870967 3.467201 2.812696 11 H 1.103812 2.184630 3.527357 4.061270 3.456809 12 H 3.556076 2.922628 2.193233 1.109065 2.129128 13 H 4.021006 3.520321 2.194440 1.105980 2.149174 14 H 2.187739 2.934463 3.585707 3.113454 2.248585 15 H 2.869663 2.175108 1.107201 2.173560 2.766816 16 C 3.134843 4.541592 4.893415 4.659508 3.302600 17 C 2.686348 3.911622 4.151244 3.572651 2.118057 18 C 3.171519 3.910069 3.551321 2.659439 1.343152 19 C 4.440719 5.129401 4.520296 3.640139 2.652321 20 C 4.626894 5.540926 5.147396 4.666437 3.608533 21 C 4.451816 5.697575 5.710851 5.306026 3.993413 22 H 3.531071 4.736519 5.025821 4.254560 2.822194 23 H 2.650714 4.000012 4.429298 4.543393 3.397233 24 H 3.622473 5.138559 5.727642 5.539620 4.163759 25 H 5.265266 6.008745 5.429544 4.354226 3.333832 26 H 4.883933 5.271914 4.359029 3.477151 2.926662 27 H 5.724786 6.596302 6.097374 5.569272 4.597497 28 H 4.308644 5.085400 4.658852 4.488465 3.643112 29 H 5.147716 6.419130 6.425782 5.803084 4.419471 30 H 5.074516 6.352242 6.441289 6.217552 4.963087 6 7 8 9 10 6 C 0.000000 7 H 3.990699 0.000000 8 H 2.793998 2.478801 0.000000 9 H 3.469507 2.499975 1.770239 0.000000 10 H 2.172738 3.867718 3.090547 2.491814 0.000000 11 H 2.179137 4.345706 2.489772 2.508256 1.770420 12 H 3.000506 2.468757 2.777984 3.906545 4.215249 13 H 3.568451 2.572554 3.887409 4.342139 4.234325 14 H 1.099101 4.421197 2.787787 3.911536 3.080284 15 H 3.428188 1.772017 3.084276 2.478255 2.717766 16 C 2.706044 5.997197 5.194281 5.131931 2.702323 17 C 1.580037 5.220214 4.352447 4.762262 2.755415 18 C 2.116952 4.558657 4.441884 4.822004 3.149741 19 C 3.560259 5.459482 5.776438 5.937066 4.146751 20 C 4.097997 6.152164 6.355206 6.149851 4.004942 21 C 3.906528 6.795848 6.431408 6.290560 3.873119 22 H 2.235701 6.045958 4.983857 5.641625 3.763763 23 H 2.789643 5.507883 4.800993 4.398476 1.907504 24 H 3.254299 6.817501 5.678569 5.670598 3.308674 25 H 4.166770 6.337166 6.539252 6.887544 5.078564 26 H 4.149321 5.157122 5.947617 6.034614 4.576101 27 H 5.180365 7.051759 7.423983 7.177917 5.064932 28 H 4.138156 5.625071 6.020203 5.538705 3.514317 29 H 4.333016 7.505200 7.034462 7.113990 4.738608 30 H 4.775748 7.516984 7.157466 6.800303 4.338074 11 12 13 14 15 11 H 0.000000 12 H 4.396893 0.000000 13 H 5.073888 1.773411 0.000000 14 H 2.446905 3.083315 4.109155 0.000000 15 H 3.864730 3.089131 2.453398 4.245101 0.000000 16 C 3.484770 5.371672 5.205345 3.488606 4.716312 17 C 3.219350 4.105428 4.199472 2.253211 4.267888 18 C 4.056866 3.368699 2.956502 2.917007 3.562837 19 C 5.343500 4.444065 3.510258 4.376305 4.249791 20 C 5.403874 5.593648 4.644009 5.045306 4.637651 21 C 4.955774 6.118454 5.564173 4.730879 5.346430 22 H 3.873376 4.576185 4.868572 2.423221 5.265854 23 H 3.013622 5.352634 5.117593 3.708753 4.116494 24 H 3.644873 6.140787 6.180217 3.790574 5.634612 25 H 6.094890 4.983690 4.185691 4.798997 5.271213 26 H 5.891768 4.331082 3.026082 4.981119 3.992795 27 H 6.496758 6.494744 5.389140 6.099004 5.516122 28 H 5.125572 5.521591 4.464673 5.191083 3.967573 29 H 5.598455 6.496297 6.038481 4.979542 6.177964 30 H 5.468273 7.082595 6.467002 5.620203 5.958349 16 17 18 19 20 16 C 0.000000 17 C 1.522253 0.000000 18 C 2.535951 1.538774 0.000000 19 C 3.075160 2.651396 1.472042 0.000000 20 C 2.557905 2.969061 2.437240 1.546857 0.000000 21 C 1.541110 2.499831 2.834598 2.562372 1.539328 22 H 2.173701 1.103884 2.223810 3.170164 3.613254 23 H 1.108740 2.172928 2.921203 3.499758 2.836571 24 H 1.104357 2.174472 3.488172 4.072827 3.513358 25 H 3.604277 3.085629 2.133759 1.108686 2.192431 26 H 4.022994 3.562118 2.143467 1.107004 2.192208 27 H 3.509258 3.990177 3.395098 2.181521 1.104492 28 H 2.800731 3.337163 2.775125 2.176893 1.107229 29 H 2.177071 2.772047 3.167012 2.809997 2.175256 30 H 2.176669 3.460832 3.874239 3.512805 2.175343 21 22 23 24 25 21 C 0.000000 22 H 2.942505 0.000000 23 H 2.181935 3.066369 0.000000 24 H 2.185832 2.407294 1.769472 0.000000 25 H 2.912478 3.230065 4.267508 4.439427 0.000000 26 H 3.514562 4.154014 4.246190 5.073907 1.773269 27 H 2.178432 4.496252 3.817148 4.343748 2.468377 28 H 2.174449 4.206241 2.626707 3.808669 3.090761 29 H 1.106922 2.791985 3.093557 2.505281 2.721850 30 H 1.105407 3.906819 2.502382 2.508305 3.875601 26 27 28 29 30 26 H 0.000000 27 H 2.565609 0.000000 28 H 2.456478 1.771455 0.000000 29 H 3.847879 2.520642 3.088765 0.000000 30 H 4.345821 2.476317 2.518037 1.769634 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7310641 0.7117375 0.6043864 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.0372643713 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_bis_cyclohexane\bis_cyclohexene_IRC_attempt1.chk" B after Tr= 0.000018 -0.000059 0.000110 Rot= 1.000000 -0.000022 0.000029 -0.000032 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.677085777141E-02 A.U. after 11 cycles NFock= 10 Conv=0.51D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.05D-03 Max=6.90D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.56D-04 Max=1.31D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.43D-04 Max=2.29D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.08D-05 Max=5.29D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.13D-06 Max=8.99D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.01D-06 Max=1.23D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=1.91D-07 Max=1.84D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 29 RMS=2.83D-08 Max=2.43D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.06D-09 Max=2.48D-08 NDo= 93 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 0.000385406 -0.000452949 0.000425432 2 6 0.000437740 -0.000507233 0.000621218 3 6 0.000184648 -0.000479777 -0.000344919 4 6 -0.000237031 0.000313162 -0.000856185 5 6 -0.000132081 0.000215762 -0.000421238 6 6 0.000039978 0.000179395 0.000013794 7 1 0.000011474 -0.000033936 -0.000026957 8 1 0.000001039 0.000008468 0.000088912 9 1 0.000071499 -0.000085211 0.000096620 10 1 0.000059431 -0.000071346 0.000012901 11 1 0.000030574 -0.000034047 0.000081339 12 1 -0.000037865 0.000097477 -0.000062555 13 1 -0.000037914 0.000003751 -0.000144748 14 1 -0.000009365 0.000054965 0.000026138 15 1 0.000037764 -0.000098123 -0.000053684 16 6 0.000428664 0.000398596 -0.000719651 17 6 0.000016979 0.000017746 -0.000233516 18 6 -0.000153322 0.000071228 0.000086431 19 6 -0.000521161 -0.000103523 0.000931452 20 6 -0.000541684 0.000374710 0.000718304 21 6 0.000071333 0.000029357 -0.000330354 22 1 -0.000019288 -0.000024457 -0.000044375 23 1 0.000048336 0.000106934 -0.000036136 24 1 0.000072331 0.000027057 -0.000126844 25 1 -0.000027220 -0.000085242 0.000083676 26 1 -0.000083081 0.000007421 0.000134074 27 1 -0.000062085 -0.000000342 0.000116913 28 1 -0.000071576 0.000110323 0.000072155 29 1 0.000000487 -0.000069632 -0.000056243 30 1 0.000035990 0.000029465 -0.000051955 ------------------------------------------------------------------- Cartesian Forces: Max 0.000931452 RMS 0.000264975 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 15 Maximum DWI gradient std dev = 0.010251695 at pt 36 Point Number: 71 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17519 NET REACTION COORDINATE UP TO THIS POINT = 12.43672 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.353696 -1.482020 -0.635539 2 6 0 2.725582 -0.798197 -0.804828 3 6 0 2.659653 0.739338 -0.733090 4 6 0 2.011792 1.247492 0.575490 5 6 0 0.765801 0.488092 0.760971 6 6 0 0.718029 -1.047649 0.683575 7 1 0 3.676667 1.159449 -0.831031 8 1 0 3.416123 -1.170591 -0.023825 9 1 0 3.164960 -1.097837 -1.774617 10 1 0 0.691691 -1.209235 -1.482955 11 1 0 1.467233 -2.579334 -0.673184 12 1 0 2.696393 1.083613 1.432542 13 1 0 1.833585 2.337790 0.522818 14 1 0 1.149813 -1.585215 1.539717 15 1 0 2.077523 1.122359 -1.593509 16 6 0 -1.763526 -1.307450 -0.361649 17 6 0 -0.850153 -0.881194 0.779244 18 6 0 -0.569609 0.631537 0.750811 19 6 0 -1.607484 1.642390 0.490335 20 6 0 -2.479972 1.128103 -0.678862 21 6 0 -2.945242 -0.323667 -0.465427 22 1 0 -1.239378 -1.241187 1.747310 23 1 0 -1.203581 -1.323674 -1.318521 24 1 0 -2.133009 -2.336105 -0.203873 25 1 0 -2.232260 1.804714 1.391762 26 1 0 -1.166143 2.625337 0.236557 27 1 0 -3.356357 1.788317 -0.805407 28 1 0 -1.899678 1.193840 -1.619555 29 1 0 -3.557781 -0.383582 0.454616 30 1 0 -3.606868 -0.626542 -1.297587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542188 0.000000 3 C 2.578656 1.540618 0.000000 4 C 3.057763 2.568972 1.546068 0.000000 5 C 2.485397 2.819043 2.425287 1.470912 0.000000 6 C 1.527355 2.511542 2.995024 2.636888 1.538433 7 H 3.523033 2.176609 1.104718 2.181252 3.385015 8 H 2.173657 1.107018 2.173276 2.859799 3.223560 9 H 2.173884 1.106042 2.171480 3.514736 3.834102 10 H 1.109403 2.183007 2.869165 3.466319 2.814536 11 H 1.103815 2.184770 3.526902 4.062060 3.458021 12 H 3.558407 2.923676 2.193134 1.109086 2.129046 13 H 4.020327 3.520329 2.194252 1.106021 2.149014 14 H 2.187225 2.932462 3.584524 3.113996 2.247780 15 H 2.867825 2.174979 1.107204 2.173599 2.768841 16 C 3.134097 4.539586 4.887926 4.653921 3.298749 17 C 2.686923 3.911784 4.151147 3.572611 2.118157 18 C 3.176191 3.914388 3.555519 2.659655 1.343131 19 C 4.449508 5.139005 4.529982 3.641751 2.652948 20 C 4.638063 5.551963 5.154593 4.665147 3.608016 21 C 4.455512 5.700756 5.711083 5.303228 3.991847 22 H 3.529873 4.736091 5.027654 4.258731 2.825600 23 H 2.651642 3.997291 4.418521 4.531754 3.388990 24 H 3.615648 5.131493 5.719093 5.534343 4.160543 25 H 5.269881 6.015010 5.438826 4.357610 3.334630 26 H 4.896991 5.286832 4.374234 3.480316 2.928350 27 H 5.736598 6.609087 6.107206 5.569235 4.597424 28 H 4.325848 5.101473 4.666894 4.485610 3.642769 29 H 5.149525 6.421741 6.428692 5.804753 4.421203 30 H 5.077140 6.353913 6.438445 6.212066 4.959870 6 7 8 9 10 6 C 0.000000 7 H 3.989844 0.000000 8 H 2.791996 2.479627 0.000000 9 H 3.468819 2.499507 1.770212 0.000000 10 H 2.172707 3.865973 3.090805 2.492896 0.000000 11 H 2.179027 4.345688 2.490862 2.508040 1.770414 12 H 3.002858 2.467883 2.778570 3.906936 4.216171 13 H 3.568125 2.572614 3.887413 4.342154 4.231836 14 H 1.099270 4.420251 2.784373 3.909369 3.080224 15 H 3.426700 1.772007 3.084376 2.478829 2.714606 16 C 2.705199 5.991795 5.192457 5.131314 2.700938 17 C 1.579891 5.220087 4.350837 4.763431 2.757252 18 C 2.117121 4.561992 4.442272 4.828616 3.157378 19 C 3.561133 5.468226 5.780471 5.951057 4.160751 20 C 4.100896 6.158599 6.362154 6.166097 4.021090 21 C 3.906905 6.795805 6.432670 6.296657 3.879031 22 H 2.236164 6.048007 4.981525 5.641162 3.763597 23 H 2.788757 5.497305 4.800139 4.398088 1.905832 24 H 3.252091 6.809152 5.673068 5.662951 3.299215 25 H 4.164337 6.346069 6.539155 6.897879 5.088946 26 H 4.152199 5.171206 5.956007 6.055188 4.594803 27 H 5.182701 7.061129 7.431856 7.197001 5.082429 28 H 4.145006 5.631925 6.032796 5.561150 3.536754 29 H 4.333123 7.508067 7.034459 7.118630 4.742773 30 H 4.775675 7.513809 7.158272 6.804949 4.341833 11 12 13 14 15 11 H 0.000000 12 H 4.400238 0.000000 13 H 5.073731 1.773413 0.000000 14 H 2.446622 3.086428 4.109939 0.000000 15 H 3.862899 3.088929 2.452675 4.243667 0.000000 16 C 3.486050 5.369095 5.197044 3.489970 4.709046 17 C 3.219240 4.106733 4.198818 2.252517 4.267959 18 C 4.060318 3.366882 2.956116 2.914237 3.569881 19 C 5.350759 4.441097 3.510783 4.372794 4.265222 20 C 5.415308 5.590596 4.638336 5.045744 4.648373 21 C 4.959953 6.116434 5.558522 4.730918 5.347123 22 H 3.869777 4.581928 4.873557 2.422743 5.267756 23 H 3.020992 5.345389 5.101101 3.711657 4.101749 24 H 3.638840 6.139662 6.173107 3.792211 5.623224 25 H 6.096731 4.981292 4.191698 4.790817 5.286934 26 H 5.903465 4.327410 3.027044 4.979019 4.016149 27 H 6.508524 6.491594 5.385313 6.098024 5.530972 28 H 5.144760 5.518271 4.453722 5.196494 3.977929 29 H 5.598574 6.497976 6.039648 4.978234 6.182178 30 H 5.472640 7.078795 6.457528 5.620976 5.954707 16 17 18 19 20 16 C 0.000000 17 C 1.522360 0.000000 18 C 2.534301 1.538789 0.000000 19 C 3.074376 2.650566 1.472025 0.000000 20 C 2.558484 2.969792 2.437219 1.546851 0.000000 21 C 1.541120 2.499887 2.834657 2.562900 1.539372 22 H 2.174128 1.103740 2.224567 3.167098 3.610945 23 H 1.108785 2.172860 2.916661 3.497519 2.837173 24 H 1.104329 2.174627 3.487484 4.072656 3.513793 25 H 3.602739 3.082126 2.133440 1.108722 2.192407 26 H 4.022628 3.562320 2.143723 1.106964 2.192225 27 H 3.509673 3.989795 3.394984 2.181467 1.104511 28 H 2.803091 3.340884 2.775591 2.176742 1.107233 29 H 2.176964 2.772048 3.169759 2.812383 2.175233 30 H 2.176586 3.460860 3.873454 3.513155 2.175200 21 22 23 24 25 21 C 0.000000 22 H 2.940751 0.000000 23 H 2.182010 3.067150 0.000000 24 H 2.185873 2.409261 1.769546 0.000000 25 H 2.913331 3.223312 4.265047 4.438725 0.000000 26 H 3.514911 4.151836 4.244333 5.073925 1.773281 27 H 2.178320 4.491755 3.818667 4.343879 2.468079 28 H 2.174406 4.207271 2.629268 3.810395 3.090599 29 H 1.106920 2.789541 3.093549 2.505181 2.724681 30 H 1.105429 3.905663 2.502443 2.508202 3.877260 26 27 28 29 30 26 H 0.000000 27 H 2.565800 0.000000 28 H 2.456096 1.771482 0.000000 29 H 3.849815 2.519003 3.088648 0.000000 30 H 4.345740 2.477204 2.516337 1.769648 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7322845 0.7112006 0.6036323 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.9930966897 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_bis_cyclohexane\bis_cyclohexene_IRC_attempt1.chk" B after Tr= 0.000018 -0.000054 0.000114 Rot= 1.000000 -0.000021 0.000028 -0.000032 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.662507797915E-02 A.U. after 11 cycles NFock= 10 Conv=0.55D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.05D-03 Max=6.89D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.56D-04 Max=1.31D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.43D-04 Max=2.27D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.08D-05 Max=5.29D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.12D-06 Max=8.94D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.01D-06 Max=1.23D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=1.91D-07 Max=1.84D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 29 RMS=2.83D-08 Max=2.44D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.05D-09 Max=2.47D-08 NDo= 93 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 0.000373237 -0.000427759 0.000403292 2 6 0.000417881 -0.000464233 0.000594543 3 6 0.000166756 -0.000445347 -0.000321236 4 6 -0.000226506 0.000290784 -0.000804152 5 6 -0.000123261 0.000194159 -0.000395927 6 6 0.000037126 0.000161071 0.000007537 7 1 0.000009606 -0.000030594 -0.000025857 8 1 0.000000312 0.000010584 0.000083601 9 1 0.000067929 -0.000078296 0.000093539 10 1 0.000057704 -0.000068225 0.000012809 11 1 0.000030369 -0.000031413 0.000077083 12 1 -0.000036371 0.000091750 -0.000060385 13 1 -0.000036295 0.000001485 -0.000135629 14 1 -0.000009671 0.000051115 0.000023705 15 1 0.000034699 -0.000093014 -0.000048778 16 6 0.000392263 0.000380310 -0.000677595 17 6 0.000014959 0.000012103 -0.000229069 18 6 -0.000141571 0.000061267 0.000072928 19 6 -0.000473319 -0.000099248 0.000859336 20 6 -0.000515373 0.000348530 0.000678544 21 6 0.000059672 0.000036587 -0.000295216 22 1 -0.000017923 -0.000023210 -0.000042825 23 1 0.000042823 0.000101047 -0.000033028 24 1 0.000067288 0.000027527 -0.000119476 25 1 -0.000022813 -0.000078159 0.000076844 26 1 -0.000075421 0.000005370 0.000123190 27 1 -0.000057848 -0.000001668 0.000111040 28 1 -0.000069949 0.000102580 0.000068907 29 1 0.000002004 -0.000063985 -0.000051621 30 1 0.000031693 0.000028883 -0.000046102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000859336 RMS 0.000248041 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 15 Maximum DWI gradient std dev = 0.010938032 at pt 36 Point Number: 72 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17519 NET REACTION COORDINATE UP TO THIS POINT = 12.61191 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.357359 -1.486139 -0.631668 2 6 0 2.729571 -0.802660 -0.799054 3 6 0 2.661278 0.735120 -0.736197 4 6 0 2.009545 1.250250 0.567781 5 6 0 0.764645 0.489905 0.757165 6 6 0 0.718346 -1.046111 0.683662 7 1 0 3.677942 1.156133 -0.834026 8 1 0 3.417110 -1.169988 -0.013025 9 1 0 3.173370 -1.107343 -1.765230 10 1 0 0.697925 -1.216897 -1.482202 11 1 0 1.471016 -2.583601 -0.664408 12 1 0 2.693122 1.093839 1.427069 13 1 0 1.829058 2.339810 0.507315 14 1 0 1.148933 -1.579772 1.543064 15 1 0 2.080803 1.112304 -1.600310 16 6 0 -1.759813 -1.303739 -0.368151 17 6 0 -0.849981 -0.881064 0.777038 18 6 0 -0.570915 0.632007 0.751491 19 6 0 -1.611994 1.641439 0.498495 20 6 0 -2.484923 1.131526 -0.672276 21 6 0 -2.944713 -0.323380 -0.468204 22 1 0 -1.241576 -1.244004 1.742886 23 1 0 -1.197833 -1.312126 -1.323974 24 1 0 -2.125978 -2.334593 -0.217340 25 1 0 -2.235743 1.796220 1.402001 26 1 0 -1.174215 2.627288 0.250025 27 1 0 -3.364013 1.789321 -0.792668 28 1 0 -1.906677 1.205803 -1.613597 29 1 0 -3.558648 -0.391079 0.450366 30 1 0 -3.603759 -0.623700 -1.303360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542118 0.000000 3 C 2.577814 1.540579 0.000000 4 C 3.058080 2.569264 1.546116 0.000000 5 C 2.486949 2.820191 2.426413 1.470975 0.000000 6 C 1.527107 2.510526 2.993955 2.637024 1.538470 7 H 3.522450 2.176580 1.104730 2.181163 3.385712 8 H 2.173762 1.107014 2.173406 2.859393 3.222422 9 H 2.174015 1.106022 2.171593 3.515064 3.836096 10 H 1.109393 2.183088 2.867343 3.465487 2.816449 11 H 1.103817 2.184913 3.526442 4.062847 3.459229 12 H 3.560751 2.924664 2.193038 1.109106 2.128975 13 H 4.019661 3.520319 2.194071 1.106062 2.148849 14 H 2.186703 2.930501 3.583427 3.114620 2.246971 15 H 2.865928 2.174855 1.107208 2.173643 2.770801 16 C 3.133604 4.537767 4.882464 4.648322 3.294902 17 C 2.687549 3.911957 4.151009 3.572559 2.118246 18 C 3.180867 3.918631 3.559624 2.659840 1.343110 19 C 4.458259 5.148441 4.539464 3.643264 2.653554 20 C 4.649404 5.563102 5.161842 4.663913 3.607585 21 C 4.459434 5.704093 5.711338 5.300401 3.990275 22 H 3.528683 4.735637 5.029419 4.262859 2.828959 23 H 2.653031 3.994947 4.407884 4.520153 3.380795 24 H 3.609041 5.124604 5.710532 5.529020 4.157300 25 H 5.274474 6.021060 5.447811 4.360789 3.335356 26 H 4.909840 5.301383 4.389071 3.483322 2.929979 27 H 5.748558 6.621947 6.117080 5.569250 4.597421 28 H 4.343348 5.117832 4.675210 4.482988 3.642662 29 H 5.151415 6.424341 6.431465 5.806249 4.422796 30 H 5.080125 6.355897 6.435741 6.206614 4.956696 6 7 8 9 10 6 C 0.000000 7 H 3.989043 0.000000 8 H 2.789990 2.480506 0.000000 9 H 3.468135 2.499011 1.770185 0.000000 10 H 2.172683 3.864183 3.091059 2.493980 0.000000 11 H 2.178918 4.345676 2.491964 2.507819 1.770406 12 H 3.005292 2.467043 2.779018 3.907251 4.217128 13 H 3.567806 2.572676 3.887332 4.342178 4.229398 14 H 1.099442 4.419459 2.781000 3.907217 3.080149 15 H 3.425137 1.771995 3.084484 2.479462 2.711361 16 C 2.704432 5.986417 5.190812 5.130954 2.699838 17 C 1.579749 5.219941 4.349222 4.764628 2.759159 18 C 2.117280 4.565234 4.442523 4.835172 3.165088 19 C 3.561979 5.476729 5.784259 5.964894 4.174802 20 C 4.103852 6.165037 6.369110 6.182504 4.037523 21 C 3.907318 6.795760 6.434028 6.303000 3.885276 22 H 2.236607 6.050024 4.979162 5.640683 3.763454 23 H 2.788029 5.486851 4.799634 4.398188 1.904732 24 H 3.249949 6.800805 5.667792 5.655545 3.289915 25 H 4.161910 6.354620 6.538764 6.908005 5.099402 26 H 4.154959 5.184872 5.963955 6.075378 4.613380 27 H 5.185063 7.070486 7.439689 7.216226 5.100210 28 H 4.152019 5.638987 6.045570 5.583952 3.559592 29 H 4.333148 7.510777 7.034389 7.123339 4.747126 30 H 4.775697 7.510743 7.159329 6.810045 4.346073 11 12 13 14 15 11 H 0.000000 12 H 4.403565 0.000000 13 H 5.073570 1.773415 0.000000 14 H 2.446292 3.089688 4.110775 0.000000 15 H 3.861018 3.088737 2.451985 4.242222 0.000000 16 C 3.487703 5.366547 5.188631 3.491381 4.701681 17 C 3.219227 4.108085 4.198098 2.251809 4.267879 18 C 4.063790 3.365061 2.955687 2.911431 3.576766 19 C 5.358009 4.438033 3.511215 4.369215 4.280387 20 C 5.426941 5.587560 4.632690 5.046165 4.659127 21 C 4.964450 6.114389 5.552757 4.730926 5.347772 22 H 3.866231 4.587712 4.878437 2.422231 5.269473 23 H 3.028932 5.338205 5.084518 3.714680 4.087013 24 H 3.633213 6.138562 6.165831 3.793918 5.611658 25 H 6.098602 4.978723 4.197446 4.782599 5.302280 26 H 5.914964 4.323563 3.027951 4.976778 4.039066 27 H 6.520461 6.488437 5.381540 6.096976 5.545868 28 H 5.164238 5.515101 4.442967 5.201989 3.988598 29 H 5.598875 6.499505 6.040561 4.976776 6.186181 30 H 5.477483 7.075020 6.447980 5.621769 5.951146 16 17 18 19 20 16 C 0.000000 17 C 1.522468 0.000000 18 C 2.532625 1.538803 0.000000 19 C 3.073597 2.649768 1.472007 0.000000 20 C 2.559061 2.970534 2.437224 1.546843 0.000000 21 C 1.541137 2.499909 2.834667 2.563428 1.539417 22 H 2.174538 1.103601 2.225324 3.164095 3.608610 23 H 1.108822 2.172801 2.912084 3.495206 2.837736 24 H 1.104301 2.174788 3.486770 4.072521 3.514227 25 H 3.601346 3.078761 2.133122 1.108757 2.192381 26 H 4.022194 3.562500 2.143965 1.106927 2.192236 27 H 3.510085 3.989398 3.394878 2.181409 1.104530 28 H 2.805443 3.344662 2.776174 2.176592 1.107236 29 H 2.176862 2.771945 3.172370 2.814766 2.175210 30 H 2.176513 3.460866 3.872642 3.513498 2.175059 21 22 23 24 25 21 C 0.000000 22 H 2.938902 0.000000 23 H 2.182097 3.067928 0.000000 24 H 2.185918 2.411231 1.769613 0.000000 25 H 2.914277 3.216758 4.262629 4.438234 0.000000 26 H 3.515247 4.149708 4.242289 5.073908 1.773292 27 H 2.178210 4.487186 3.820157 4.344007 2.467714 28 H 2.174361 4.208313 2.631789 3.812090 3.090422 29 H 1.106919 2.786918 3.093550 2.505119 2.727630 30 H 1.105450 3.904395 2.502566 2.508073 3.878977 26 27 28 29 30 26 H 0.000000 27 H 2.566050 0.000000 28 H 2.455648 1.771509 0.000000 29 H 3.851779 2.517372 3.088525 0.000000 30 H 4.345644 2.478096 2.514641 1.769662 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7335714 0.7106454 0.6028728 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.9484946738 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_bis_cyclohexane\bis_cyclohexene_IRC_attempt1.chk" B after Tr= 0.000017 -0.000048 0.000118 Rot= 1.000000 -0.000019 0.000027 -0.000032 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.648888503224E-02 A.U. after 11 cycles NFock= 10 Conv=0.53D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.05D-03 Max=6.89D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.55D-04 Max=1.31D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.42D-04 Max=2.26D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.08D-05 Max=5.29D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.12D-06 Max=8.88D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.01D-06 Max=1.23D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=1.91D-07 Max=1.84D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 29 RMS=2.83D-08 Max=2.44D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.05D-09 Max=2.47D-08 NDo= 93 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 0.000358490 -0.000401422 0.000380204 2 6 0.000396538 -0.000423047 0.000565705 3 6 0.000150920 -0.000412140 -0.000297221 4 6 -0.000214648 0.000268422 -0.000751632 5 6 -0.000114431 0.000174250 -0.000370622 6 6 0.000034278 0.000144228 0.000001901 7 1 0.000008023 -0.000027591 -0.000024547 8 1 -0.000000470 0.000012257 0.000078022 9 1 0.000064072 -0.000071511 0.000090106 10 1 0.000055681 -0.000064801 0.000012704 11 1 0.000029742 -0.000028730 0.000072642 12 1 -0.000034824 0.000085888 -0.000058043 13 1 -0.000034403 -0.000000668 -0.000126474 14 1 -0.000009855 0.000047381 0.000021298 15 1 0.000031993 -0.000087747 -0.000043934 16 6 0.000357610 0.000361022 -0.000635049 17 6 0.000013108 0.000007598 -0.000223085 18 6 -0.000130168 0.000052709 0.000060441 19 6 -0.000428182 -0.000094531 0.000789217 20 6 -0.000488430 0.000322112 0.000638140 21 6 0.000049043 0.000041749 -0.000262342 22 1 -0.000016563 -0.000021847 -0.000041125 23 1 0.000037612 0.000095050 -0.000029875 24 1 0.000062428 0.000027845 -0.000112030 25 1 -0.000018806 -0.000071358 0.000070195 26 1 -0.000068209 0.000003566 0.000112668 27 1 -0.000053574 -0.000003025 0.000104991 28 1 -0.000068061 0.000094902 0.000065675 29 1 0.000003350 -0.000058596 -0.000047305 30 1 0.000027736 0.000028035 -0.000040629 ------------------------------------------------------------------- Cartesian Forces: Max 0.000789217 RMS 0.000231213 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 15 Maximum DWI gradient std dev = 0.011728846 at pt 48 Point Number: 73 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17519 NET REACTION COORDINATE UP TO THIS POINT = 12.78711 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.361129 -1.490284 -0.627759 2 6 0 2.733625 -0.807031 -0.793166 3 6 0 2.662867 0.730938 -0.739280 4 6 0 2.007263 1.252979 0.560057 5 6 0 0.763493 0.491649 0.753342 6 6 0 0.718656 -1.044628 0.683700 7 1 0 3.679136 1.152940 -0.837062 8 1 0 3.418105 -1.169169 -0.002083 9 1 0 3.181929 -1.116745 -1.755631 10 1 0 0.704327 -1.224677 -1.481443 11 1 0 1.474987 -2.587864 -0.655550 12 1 0 2.689818 1.104094 1.421515 13 1 0 1.824439 2.341731 0.491799 14 1 0 1.147972 -1.574387 1.546369 15 1 0 2.083994 1.102175 -1.607040 16 6 0 -1.756182 -1.299962 -0.374685 17 6 0 -0.849814 -0.880967 0.774739 18 6 0 -0.572199 0.632430 0.752093 19 6 0 -1.616374 1.640473 0.506535 20 6 0 -2.489954 1.134923 -0.665628 21 6 0 -2.944256 -0.323026 -0.470851 22 1 0 -1.243770 -1.246856 1.738357 23 1 0 -1.192283 -1.300466 -1.329446 24 1 0 -2.119016 -2.332962 -0.230875 25 1 0 -2.238955 1.787912 1.412115 26 1 0 -1.182047 2.629092 0.263221 27 1 0 -3.371741 1.790255 -0.779750 28 1 0 -1.913943 1.217711 -1.607612 29 1 0 -3.559406 -0.398482 0.446299 30 1 0 -3.600873 -0.620746 -1.308872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542056 0.000000 3 C 2.576972 1.540539 0.000000 4 C 3.058413 2.569524 1.546163 0.000000 5 C 2.488506 2.821290 2.427509 1.471037 0.000000 6 C 1.526861 2.509518 2.992902 2.637194 1.538507 7 H 3.521874 2.176558 1.104740 2.181079 3.386394 8 H 2.173876 1.107009 2.173535 2.858895 3.221172 9 H 2.174152 1.106001 2.171710 3.515372 3.838060 10 H 1.109375 2.183163 2.865504 3.464700 2.818428 11 H 1.103820 2.185056 3.525977 4.063631 3.460433 12 H 3.563107 2.925599 2.192945 1.109125 2.128913 13 H 4.019005 3.520292 2.193894 1.106103 2.148678 14 H 2.186171 2.928575 3.582405 3.115316 2.246157 15 H 2.863978 2.174737 1.107211 2.173692 2.772701 16 C 3.133352 4.536130 4.877036 4.642712 3.291060 17 C 2.688222 3.912139 4.150834 3.572493 2.118323 18 C 3.185539 3.922798 3.563643 2.659998 1.343092 19 C 4.466965 5.157711 4.548759 3.644690 2.654143 20 C 4.660900 5.574337 5.169158 4.662747 3.607243 21 C 4.463569 5.707580 5.711630 5.297557 3.988702 22 H 3.527500 4.735158 5.031120 4.266942 2.832271 23 H 2.654865 3.992972 4.397394 4.508592 3.372646 24 H 3.602642 5.117885 5.701961 5.523651 4.154030 25 H 5.279040 6.026902 5.456515 4.363775 3.336012 26 H 4.922483 5.315579 4.403561 3.486186 2.931554 27 H 5.760650 6.634875 6.127012 5.569330 4.597489 28 H 4.361129 5.134471 4.683816 4.480613 3.642792 29 H 5.153377 6.426930 6.434118 5.807588 4.424259 30 H 5.083451 6.358185 6.433189 6.201205 4.953569 6 7 8 9 10 6 C 0.000000 7 H 3.988290 0.000000 8 H 2.787981 2.481434 0.000000 9 H 3.467455 2.498490 1.770157 0.000000 10 H 2.172664 3.862353 3.091307 2.495063 0.000000 11 H 2.178808 4.345668 2.493075 2.507593 1.770394 12 H 3.007799 2.466232 2.779345 3.907499 4.218117 13 H 3.567493 2.572741 3.887173 4.342208 4.227008 14 H 1.099616 4.418806 2.777663 3.905076 3.080060 15 H 3.423507 1.771982 3.084598 2.480150 2.708043 16 C 2.703738 5.981070 5.189334 5.130840 2.699016 17 C 1.579612 5.219777 4.347603 4.765849 2.761132 18 C 2.117429 4.568391 4.442643 4.841670 3.172861 19 C 3.562796 5.485013 5.787812 5.978574 4.188889 20 C 4.106861 6.171498 6.376073 6.199062 4.054220 21 C 3.907764 6.795727 6.435475 6.309579 3.891841 22 H 2.237033 6.052008 4.976771 5.640185 3.763335 23 H 2.787454 5.476529 4.799460 4.398763 1.904200 24 H 3.247866 6.792461 5.662726 5.648369 3.280775 25 H 4.159487 6.362844 6.538090 6.917921 5.109920 26 H 4.157606 5.198148 5.971480 6.095189 4.631824 27 H 5.187446 7.079853 7.447481 7.235577 5.118254 28 H 4.159191 5.646280 6.058520 5.607094 3.582809 29 H 4.333091 7.513349 7.034250 7.128113 4.751654 30 H 4.775809 7.507803 7.160623 6.815571 4.350777 11 12 13 14 15 11 H 0.000000 12 H 4.406877 0.000000 13 H 5.073404 1.773415 0.000000 14 H 2.445919 3.093079 4.111655 0.000000 15 H 3.859095 3.088555 2.451325 4.240768 0.000000 16 C 3.489703 5.364022 5.180113 3.492832 4.694243 17 C 3.219305 4.109475 4.197317 2.251088 4.267664 18 C 4.067274 3.363235 2.955222 2.908592 3.583509 19 C 5.365238 4.434882 3.511577 4.365568 4.295310 20 C 5.438750 5.584546 4.627095 5.046564 4.669940 21 C 4.969236 6.112324 5.546897 4.730900 5.348404 22 H 3.862736 4.593525 4.883213 2.421687 5.271019 23 H 3.037410 5.331079 5.067854 3.717814 4.072313 24 H 3.627972 6.137477 6.158396 3.795688 5.599936 25 H 6.100494 4.975992 4.202959 4.774344 5.317276 26 H 5.926263 4.319560 3.028824 4.974404 4.061573 27 H 6.532543 6.485282 5.377847 6.095856 5.560837 28 H 5.183982 5.512090 4.432431 5.207566 3.999607 29 H 5.599337 6.500891 6.041244 4.975170 6.190004 30 H 5.482767 7.071272 6.438377 5.622577 5.947695 16 17 18 19 20 16 C 0.000000 17 C 1.522575 0.000000 18 C 2.530925 1.538815 0.000000 19 C 3.072825 2.649001 1.471988 0.000000 20 C 2.559636 2.971284 2.437256 1.546832 0.000000 21 C 1.541159 2.499896 2.834632 2.563958 1.539462 22 H 2.174932 1.103465 2.226082 3.161153 3.606243 23 H 1.108851 2.172754 2.907472 3.492821 2.838261 24 H 1.104273 2.174953 3.486031 4.072420 3.514660 25 H 3.600096 3.075529 2.132802 1.108793 2.192353 26 H 4.021693 3.562659 2.144194 1.106892 2.192241 27 H 3.510491 3.988982 3.394780 2.181348 1.104550 28 H 2.807788 3.348495 2.776876 2.176441 1.107238 29 H 2.176763 2.771742 3.174854 2.817151 2.175188 30 H 2.176448 3.460849 3.871807 3.513838 2.174921 21 22 23 24 25 21 C 0.000000 22 H 2.936956 0.000000 23 H 2.182196 3.068703 0.000000 24 H 2.185967 2.413204 1.769672 0.000000 25 H 2.915317 3.210396 4.260254 4.437951 0.000000 26 H 3.515571 4.147626 4.240061 5.073856 1.773301 27 H 2.178100 4.482540 3.821617 4.344134 2.467282 28 H 2.174314 4.209362 2.634271 3.813756 3.090229 29 H 1.106919 2.784119 3.093561 2.505095 2.730699 30 H 1.105470 3.903018 2.502748 2.507919 3.880752 26 27 28 29 30 26 H 0.000000 27 H 2.566358 0.000000 28 H 2.455134 1.771535 0.000000 29 H 3.853772 2.515748 3.088395 0.000000 30 H 4.345532 2.478992 2.512947 1.769674 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7349269 0.7100712 0.6021078 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.9034354399 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_bis_cyclohexane\bis_cyclohexene_IRC_attempt1.chk" B after Tr= 0.000016 -0.000044 0.000122 Rot= 1.000000 -0.000018 0.000027 -0.000032 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.636222786733E-02 A.U. after 11 cycles NFock= 10 Conv=0.54D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.05D-03 Max=6.88D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.55D-04 Max=1.31D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.42D-04 Max=2.25D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.07D-05 Max=5.29D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.12D-06 Max=8.83D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.01D-06 Max=1.23D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=1.91D-07 Max=1.84D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 29 RMS=2.82D-08 Max=2.44D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.05D-09 Max=2.46D-08 NDo= 93 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 0.000341442 -0.000374104 0.000356208 2 6 0.000373896 -0.000383607 0.000534853 3 6 0.000136955 -0.000380007 -0.000272932 4 6 -0.000201614 0.000246182 -0.000698705 5 6 -0.000105626 0.000155902 -0.000345359 6 6 0.000031458 0.000128742 -0.000003175 7 1 0.000006702 -0.000024887 -0.000023037 8 1 -0.000001287 0.000013514 0.000072209 9 1 0.000059959 -0.000064861 0.000086338 10 1 0.000053386 -0.000061104 0.000012577 11 1 0.000028736 -0.000026012 0.000068032 12 1 -0.000033230 0.000079916 -0.000055541 13 1 -0.000032272 -0.000002704 -0.000117294 14 1 -0.000009922 0.000043758 0.000018918 15 1 0.000029611 -0.000082333 -0.000039162 16 6 0.000324484 0.000340739 -0.000591964 17 6 0.000011411 0.000004103 -0.000215648 18 6 -0.000119112 0.000045419 0.000048940 19 6 -0.000385616 -0.000089438 0.000721067 20 6 -0.000460802 0.000295569 0.000597084 21 6 0.000039379 0.000045088 -0.000231610 22 1 -0.000015206 -0.000020382 -0.000039277 23 1 0.000032675 0.000088931 -0.000026681 24 1 0.000057719 0.000028011 -0.000104492 25 1 -0.000015178 -0.000064839 0.000063717 26 1 -0.000061425 0.000001987 0.000102511 27 1 -0.000049248 -0.000004392 0.000098761 28 1 -0.000065909 0.000087287 0.000062457 29 1 0.000004531 -0.000053432 -0.000043278 30 1 0.000024102 0.000026952 -0.000035515 ------------------------------------------------------------------- Cartesian Forces: Max 0.000721067 RMS 0.000214470 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 15 Maximum DWI gradient std dev = 0.012646339 at pt 48 Point Number: 74 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17519 NET REACTION COORDINATE UP TO THIS POINT = 12.96230 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.364996 -1.494445 -0.623816 2 6 0 2.737737 -0.811315 -0.787169 3 6 0 2.664432 0.726787 -0.742332 4 6 0 2.004954 1.255676 0.552320 5 6 0 0.762347 0.493330 0.749501 6 6 0 0.718958 -1.043195 0.683689 7 1 0 3.680268 1.149851 -0.840118 8 1 0 3.419104 -1.168153 0.008988 9 1 0 3.190625 -1.126038 -1.745829 10 1 0 0.710891 -1.232555 -1.480680 11 1 0 1.479126 -2.592115 -0.646619 12 1 0 2.686480 1.114367 1.415887 13 1 0 1.819745 2.343550 0.476273 14 1 0 1.146934 -1.569056 1.549629 15 1 0 2.087126 1.091983 -1.613694 16 6 0 -1.752631 -1.296121 -0.381247 17 6 0 -0.849655 -0.880897 0.772348 18 6 0 -0.573462 0.632813 0.752616 19 6 0 -1.620631 1.639494 0.514454 20 6 0 -2.495070 1.138288 -0.658917 21 6 0 -2.943871 -0.322613 -0.473370 22 1 0 -1.245959 -1.249735 1.733725 23 1 0 -1.186929 -1.288696 -1.334935 24 1 0 -2.112118 -2.331214 -0.244474 25 1 0 -2.241905 1.779788 1.422110 26 1 0 -1.189651 2.630756 0.276144 27 1 0 -3.379545 1.791108 -0.766652 28 1 0 -1.921480 1.229560 -1.601598 29 1 0 -3.560062 -0.405803 0.442412 30 1 0 -3.598206 -0.617694 -1.314129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542002 0.000000 3 C 2.576131 1.540500 0.000000 4 C 3.058759 2.569757 1.546207 0.000000 5 C 2.490067 2.822343 2.428579 1.471096 0.000000 6 C 1.526617 2.508517 2.991862 2.637394 1.538545 7 H 3.521303 2.176543 1.104749 2.181000 3.387060 8 H 2.173998 1.107005 2.173662 2.858317 3.219821 9 H 2.174295 1.105978 2.171830 3.515660 3.839995 10 H 1.109349 2.183233 2.863651 3.463954 2.820467 11 H 1.103823 2.185202 3.525510 4.064412 3.461631 12 H 3.565474 2.926488 2.192855 1.109142 2.128861 13 H 4.018358 3.520251 2.193722 1.106145 2.148502 14 H 2.185631 2.926679 3.581449 3.116076 2.245339 15 H 2.861983 2.174622 1.107215 2.173744 2.774549 16 C 3.133333 4.534668 4.871651 4.637096 3.287224 17 C 2.688939 3.912329 4.150628 3.572415 2.118389 18 C 3.190205 3.926891 3.567584 2.660132 1.343074 19 C 4.475623 5.166823 4.557885 3.646041 2.654717 20 C 4.672540 5.585666 5.176558 4.661661 3.606990 21 C 4.467903 5.711214 5.711973 5.294705 3.987132 22 H 3.526326 4.734655 5.032758 4.270976 2.835536 23 H 2.657131 3.991359 4.387064 4.497074 3.364546 24 H 3.596443 5.111331 5.693387 5.518237 4.150733 25 H 5.283573 6.032541 5.464957 4.366581 3.336600 26 H 4.934920 5.329434 4.417731 3.488928 2.933080 27 H 5.772861 6.647869 6.137021 5.569488 4.597631 28 H 4.379176 5.151385 4.692729 4.478496 3.643162 29 H 5.155403 6.429508 6.436668 5.808785 4.425603 30 H 5.087102 6.360767 6.430802 6.195849 4.950491 6 7 8 9 10 6 C 0.000000 7 H 3.987580 0.000000 8 H 2.785969 2.482405 0.000000 9 H 3.466779 2.497947 1.770129 0.000000 10 H 2.172651 3.860490 3.091548 2.496143 0.000000 11 H 2.178698 4.345663 2.494194 2.507364 1.770380 12 H 3.010370 2.465447 2.779568 3.907688 4.219134 13 H 3.567183 2.572809 3.886948 4.342245 4.224660 14 H 1.099794 4.418272 2.774356 3.902945 3.079958 15 H 3.421818 1.771968 3.084717 2.480885 2.704662 16 C 2.703112 5.975763 5.188015 5.130965 2.698470 17 C 1.579477 5.219597 4.345979 4.767093 2.763169 18 C 2.117570 4.571471 4.442639 4.848106 3.180687 19 C 3.563585 5.493100 5.791141 5.992098 4.203002 20 C 4.109919 6.178007 6.383042 6.215761 4.071165 21 C 3.908240 6.795725 6.437006 6.316382 3.898712 22 H 2.237440 6.053958 4.974353 5.639670 3.763238 23 H 2.787027 5.466349 4.799604 4.399803 1.904236 24 H 3.245839 6.784125 5.657859 5.641418 3.271794 25 H 4.157067 6.370763 6.537147 6.927629 5.120488 26 H 4.160144 5.211069 5.978604 6.114630 4.650125 27 H 5.189844 7.089257 7.455231 7.255044 5.136540 28 H 4.166517 5.653830 6.071643 5.630565 3.606385 29 H 4.332954 7.515805 7.034045 7.132946 4.756348 30 H 4.776006 7.505005 7.162142 6.821511 4.355929 11 12 13 14 15 11 H 0.000000 12 H 4.410175 0.000000 13 H 5.073234 1.773414 0.000000 14 H 2.445507 3.096586 4.112573 0.000000 15 H 3.857134 3.088380 2.450689 4.239305 0.000000 16 C 3.492031 5.361516 5.171501 3.494318 4.686759 17 C 3.219465 4.110897 4.196477 2.250355 4.267334 18 C 4.070765 3.361405 2.954730 2.905721 3.590124 19 C 5.372439 4.431653 3.511886 4.361857 4.310017 20 C 5.450715 5.581563 4.621574 5.046938 4.680840 21 C 4.974289 6.110242 5.540965 4.730838 5.349052 22 H 3.859289 4.599356 4.887886 2.421115 5.272412 23 H 3.046396 5.324005 5.051117 3.721052 4.057681 24 H 3.623095 6.136397 6.150809 3.797514 5.588085 25 H 6.102396 4.973108 4.208258 4.766051 5.331950 26 H 5.937360 4.315420 3.029688 4.971903 4.083697 27 H 6.544748 6.482138 5.374260 6.094659 5.575908 28 H 5.203970 5.509245 4.422136 5.213218 4.010985 29 H 5.599943 6.502143 6.041723 4.973419 6.193680 30 H 5.488461 7.067553 6.428741 5.623394 5.944387 16 17 18 19 20 16 C 0.000000 17 C 1.522682 0.000000 18 C 2.529204 1.538828 0.000000 19 C 3.072058 2.648261 1.471969 0.000000 20 C 2.560208 2.972040 2.437316 1.546820 0.000000 21 C 1.541186 2.499847 2.834558 2.564493 1.539508 22 H 2.175311 1.103333 2.226840 3.158266 3.603841 23 H 1.108871 2.172717 2.902828 3.490363 2.838747 24 H 1.104244 2.175123 3.485270 4.072353 3.515091 25 H 3.598986 3.072425 2.132481 1.108829 2.192325 26 H 4.021129 3.562798 2.144410 1.106859 2.192240 27 H 3.510892 3.988543 3.394690 2.181283 1.104570 28 H 2.810130 3.352381 2.777694 2.176289 1.107241 29 H 2.176668 2.771440 3.177221 2.819543 2.175167 30 H 2.176391 3.460809 3.870954 3.514174 2.174784 21 22 23 24 25 21 C 0.000000 22 H 2.934915 0.000000 23 H 2.182305 3.069476 0.000000 24 H 2.186020 2.415181 1.769724 0.000000 25 H 2.916451 3.204219 4.257918 4.437869 0.000000 26 H 3.515885 4.145591 4.237651 5.073770 1.773309 27 H 2.177991 4.477812 3.823049 4.344259 2.466785 28 H 2.174264 4.210417 2.636719 3.815395 3.090021 29 H 1.106918 2.781148 3.093578 2.505108 2.733889 30 H 1.105488 3.901533 2.502985 2.507743 3.882586 26 27 28 29 30 26 H 0.000000 27 H 2.566722 0.000000 28 H 2.454555 1.771560 0.000000 29 H 3.855799 2.514128 3.088258 0.000000 30 H 4.345404 2.479893 2.511254 1.769686 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7363534 0.7094772 0.6013366 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.8578731296 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_bis_cyclohexane\bis_cyclohexene_IRC_attempt1.chk" B after Tr= 0.000016 -0.000039 0.000127 Rot= 1.000000 -0.000016 0.000026 -0.000032 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.624506667748E-02 A.U. after 11 cycles NFock= 10 Conv=0.52D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.05D-03 Max=6.88D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.54D-04 Max=1.31D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.42D-04 Max=2.23D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.07D-05 Max=5.29D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.12D-06 Max=8.78D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.01D-06 Max=1.23D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=1.91D-07 Max=1.84D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 29 RMS=2.82D-08 Max=2.45D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.05D-09 Max=2.46D-08 NDo= 93 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 0.000322338 -0.000345955 0.000331346 2 6 0.000350124 -0.000345837 0.000502139 3 6 0.000124658 -0.000348811 -0.000248445 4 6 -0.000187560 0.000224164 -0.000645448 5 6 -0.000096866 0.000138980 -0.000320155 6 6 0.000028686 0.000114493 -0.000007736 7 1 0.000005620 -0.000022443 -0.000021346 8 1 -0.000002124 0.000014381 0.000066194 9 1 0.000055621 -0.000058352 0.000082254 10 1 0.000050841 -0.000057167 0.000012421 11 1 0.000027394 -0.000023273 0.000063266 12 1 -0.000031594 0.000073861 -0.000052887 13 1 -0.000029932 -0.000004620 -0.000108101 14 1 -0.000009876 0.000040238 0.000016565 15 1 0.000027520 -0.000076781 -0.000034468 16 6 0.000292694 0.000319471 -0.000548328 17 6 0.000009853 0.000001497 -0.000206827 18 6 -0.000108407 0.000039261 0.000038395 19 6 -0.000345469 -0.000084022 0.000654839 20 6 -0.000432436 0.000269009 0.000555365 21 6 0.000030620 0.000046827 -0.000202891 22 1 -0.000013846 -0.000018829 -0.000037286 23 1 0.000027990 0.000082683 -0.000023456 24 1 0.000053131 0.000028027 -0.000096854 25 1 -0.000011904 -0.000058596 0.000057398 26 1 -0.000055048 0.000000611 0.000092714 27 1 -0.000044863 -0.000005749 0.000092345 28 1 -0.000063490 0.000079731 0.000059252 29 1 0.000005555 -0.000048465 -0.000039525 30 1 0.000020771 0.000025664 -0.000030741 ------------------------------------------------------------------- Cartesian Forces: Max 0.000654839 RMS 0.000197796 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.013720135 at pt 48 Point Number: 75 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17519 NET REACTION COORDINATE UP TO THIS POINT = 13.13749 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.368952 -1.498616 -0.619845 2 6 0 2.741905 -0.815513 -0.781068 3 6 0 2.665990 0.722661 -0.745343 4 6 0 2.002623 1.258337 0.544575 5 6 0 0.761206 0.494954 0.745639 6 6 0 0.719251 -1.041807 0.683625 7 1 0 3.681362 1.146850 -0.843173 8 1 0 3.420099 -1.166957 0.020175 9 1 0 3.199448 -1.135222 -1.735833 10 1 0 0.717610 -1.240514 -1.479914 11 1 0 1.483413 -2.596347 -0.637628 12 1 0 2.683109 1.124647 1.410195 13 1 0 1.814995 2.345266 0.460744 14 1 0 1.145822 -1.563774 1.552838 15 1 0 2.090229 1.081739 -1.620268 16 6 0 -1.749160 -1.292219 -0.387834 17 6 0 -0.849501 -0.880850 0.769868 18 6 0 -0.574701 0.633161 0.753058 19 6 0 -1.624773 1.638504 0.522252 20 6 0 -2.500274 1.141616 -0.652144 21 6 0 -2.943560 -0.322151 -0.475761 22 1 0 -1.248140 -1.252631 1.728996 23 1 0 -1.181770 -1.276821 -1.340437 24 1 0 -2.105280 -2.329353 -0.258129 25 1 0 -2.244601 1.771842 1.431987 26 1 0 -1.197042 2.632291 0.288792 27 1 0 -3.387428 1.791870 -0.753373 28 1 0 -1.929291 1.241345 -1.595553 29 1 0 -3.560621 -0.413051 0.438701 30 1 0 -3.595756 -0.614556 -1.319136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541954 0.000000 3 C 2.575292 1.540460 0.000000 4 C 3.059118 2.569965 1.546251 0.000000 5 C 2.491631 2.823354 2.429625 1.471154 0.000000 6 C 1.526375 2.507521 2.990834 2.637620 1.538584 7 H 3.520739 2.176534 1.104757 2.180926 3.387713 8 H 2.174126 1.107000 2.173788 2.857671 3.218378 9 H 2.174442 1.105955 2.171953 3.515932 3.841901 10 H 1.109316 2.183297 2.861789 3.463246 2.822559 11 H 1.103825 2.185348 3.525039 4.065190 3.462824 12 H 3.567853 2.927338 2.192767 1.109158 2.128815 13 H 4.017718 3.520196 2.193555 1.106186 2.148323 14 H 2.185082 2.924806 3.580548 3.116891 2.244517 15 H 2.859950 2.174512 1.107218 2.173800 2.776353 16 C 3.133537 4.533381 4.866323 4.631478 3.283396 17 C 2.689698 3.912527 4.150396 3.572323 2.118443 18 C 3.194860 3.930913 3.571455 2.660246 1.343059 19 C 4.484228 5.175782 4.566859 3.647331 2.655279 20 C 4.684312 5.597090 5.184061 4.660669 3.606830 21 C 4.472426 5.714992 5.712385 5.291857 3.985570 22 H 3.525158 4.734127 5.034336 4.274959 2.838753 23 H 2.659818 3.990103 4.376907 4.485605 3.356495 24 H 3.590439 5.104937 5.684820 5.512777 4.147409 25 H 5.288069 6.037984 5.473156 4.369221 3.337123 26 H 4.947155 5.342963 4.431606 3.491566 2.934562 27 H 5.785178 6.660926 6.147124 5.569738 4.597847 28 H 4.397477 5.168571 4.701967 4.476649 3.643770 29 H 5.157486 6.432080 6.439137 5.809857 4.426836 30 H 5.091061 6.363635 6.428596 6.190557 4.947467 6 7 8 9 10 6 C 0.000000 7 H 3.986907 0.000000 8 H 2.783955 2.483411 0.000000 9 H 3.466104 2.497385 1.770101 0.000000 10 H 2.172645 3.858597 3.091783 2.497219 0.000000 11 H 2.178588 4.345658 2.495318 2.507133 1.770363 12 H 3.012999 2.464684 2.779705 3.907826 4.220178 13 H 3.566875 2.572883 3.886666 4.342287 4.222348 14 H 1.099974 4.417840 2.771075 3.900819 3.079845 15 H 3.420080 1.771953 3.084840 2.481660 2.701229 16 C 2.702551 5.970507 5.186848 5.131323 2.698197 17 C 1.579344 5.219404 4.344351 4.768358 2.765269 18 C 2.117700 4.574484 4.442519 4.854479 3.188557 19 C 3.564345 5.501015 5.794258 6.005465 4.217128 20 C 4.113022 6.184588 6.390018 6.232592 4.088339 21 C 3.908742 6.795773 6.438618 6.323402 3.905877 22 H 2.237828 6.055869 4.971908 5.639137 3.763167 23 H 2.786743 5.456326 4.800055 4.401302 1.904840 24 H 3.243863 6.775801 5.653178 5.634687 3.262979 25 H 4.154646 6.378401 6.535945 6.937130 5.131096 26 H 4.162579 5.223667 5.985351 6.133709 4.668280 27 H 5.192254 7.098725 7.462939 7.274616 5.155051 28 H 4.173992 5.661663 6.084938 5.654354 3.630300 29 H 4.332739 7.518165 7.033775 7.137834 4.761201 30 H 4.776283 7.502369 7.163876 6.827850 4.361514 11 12 13 14 15 11 H 0.000000 12 H 4.413461 0.000000 13 H 5.073057 1.773412 0.000000 14 H 2.445059 3.100194 4.113521 0.000000 15 H 3.855142 3.088211 2.450074 4.237834 0.000000 16 C 3.494664 5.359025 5.162807 3.495835 4.679260 17 C 3.219699 4.112343 4.195583 2.249609 4.266909 18 C 4.074257 3.359571 2.954217 2.902821 3.596631 19 C 5.379601 4.428355 3.512164 4.358082 4.324537 20 C 5.462814 5.578618 4.616149 5.047285 4.691861 21 C 4.979584 6.108146 5.534979 4.730738 5.349750 22 H 3.855887 4.605193 4.892456 2.420515 5.273667 23 H 3.055862 5.316983 5.034319 3.724388 4.043153 24 H 3.618566 6.135314 6.143077 3.799391 5.576133 25 H 6.104299 4.970076 4.213365 4.757720 5.346330 26 H 5.948256 4.311160 3.030564 4.969284 4.105469 27 H 6.557053 6.479015 5.370804 6.093382 5.591111 28 H 5.224179 5.506575 4.412106 5.218944 4.022764 29 H 5.600674 6.503267 6.042023 4.971526 6.197246 30 H 5.494535 7.063867 6.419092 5.624216 5.941256 16 17 18 19 20 16 C 0.000000 17 C 1.522788 0.000000 18 C 2.527464 1.538840 0.000000 19 C 3.071297 2.647547 1.471949 0.000000 20 C 2.560777 2.972799 2.437406 1.546805 0.000000 21 C 1.541218 2.499763 2.834450 2.565034 1.539553 22 H 2.175674 1.103205 2.227597 3.155431 3.601400 23 H 1.108883 2.172690 2.898152 3.487834 2.839196 24 H 1.104216 2.175297 3.484489 4.072318 3.515522 25 H 3.598010 3.069443 2.132159 1.108865 2.192294 26 H 4.020502 3.562917 2.144614 1.106829 2.192234 27 H 3.511288 3.988078 3.394609 2.181214 1.104591 28 H 2.812468 3.356318 2.778628 2.176136 1.107244 29 H 2.176577 2.771043 3.179481 2.821944 2.175148 30 H 2.176343 3.460746 3.870085 3.514508 2.174650 21 22 23 24 25 21 C 0.000000 22 H 2.932780 0.000000 23 H 2.182422 3.070246 0.000000 24 H 2.186079 2.417164 1.769770 0.000000 25 H 2.917679 3.198216 4.255619 4.437984 0.000000 26 H 3.516190 4.143600 4.235066 5.073651 1.773315 27 H 2.177882 4.472996 3.824452 4.344381 2.466222 28 H 2.174211 4.211474 2.639134 3.817009 3.089797 29 H 1.106919 2.778007 3.093601 2.505155 2.737204 30 H 1.105505 3.899942 2.503274 2.507546 3.884481 26 27 28 29 30 26 H 0.000000 27 H 2.567140 0.000000 28 H 2.453911 1.771584 0.000000 29 H 3.857861 2.512511 3.088115 0.000000 30 H 4.345260 2.480801 2.509558 1.769697 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7378539 0.7088621 0.6005584 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.8117390112 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_bis_cyclohexane\bis_cyclohexene_IRC_attempt1.chk" B after Tr= 0.000015 -0.000035 0.000131 Rot= 1.000000 -0.000015 0.000025 -0.000032 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.613737042733E-02 A.U. after 11 cycles NFock= 10 Conv=0.50D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.05D-03 Max=6.87D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.54D-04 Max=1.31D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.42D-04 Max=2.22D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.07D-05 Max=5.29D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.12D-06 Max=8.72D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.01D-06 Max=1.22D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=1.91D-07 Max=1.84D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 29 RMS=2.82D-08 Max=2.45D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.05D-09 Max=2.46D-08 NDo= 93 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 0.000301411 -0.000317114 0.000305669 2 6 0.000325371 -0.000309672 0.000467715 3 6 0.000113816 -0.000318414 -0.000223839 4 6 -0.000172634 0.000202450 -0.000591925 5 6 -0.000088168 0.000123352 -0.000295011 6 6 0.000025980 0.000101355 -0.000011814 7 1 0.000004748 -0.000020222 -0.000019492 8 1 -0.000002969 0.000014890 0.000060009 9 1 0.000051085 -0.000051988 0.000077876 10 1 0.000048066 -0.000053015 0.000012228 11 1 0.000025752 -0.000020527 0.000058354 12 1 -0.000029922 0.000067747 -0.000050096 13 1 -0.000027413 -0.000006413 -0.000098905 14 1 -0.000009722 0.000036811 0.000014244 15 1 0.000025681 -0.000071104 -0.000029860 16 6 0.000262081 0.000297243 -0.000504146 17 6 0.000008422 -0.000000340 -0.000196694 18 6 -0.000098052 0.000034100 0.000028784 19 6 -0.000307585 -0.000078327 0.000590476 20 6 -0.000403293 0.000242543 0.000512974 21 6 0.000022714 0.000047167 -0.000176056 22 1 -0.000012484 -0.000017202 -0.000035155 23 1 0.000023539 0.000076303 -0.000020208 24 1 0.000048643 0.000027890 -0.000089115 25 1 -0.000008962 -0.000052619 0.000051226 26 1 -0.000049049 -0.000000582 0.000083271 27 1 -0.000040413 -0.000007076 0.000085743 28 1 -0.000060803 0.000072235 0.000056055 29 1 0.000006433 -0.000043666 -0.000036024 30 1 0.000017727 0.000024193 -0.000026283 ------------------------------------------------------------------- Cartesian Forces: Max 0.000591925 RMS 0.000181179 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.014990068 at pt 48 Point Number: 76 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17519 NET REACTION COORDINATE UP TO THIS POINT = 13.31269 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.372990 -1.502789 -0.615853 2 6 0 2.746127 -0.819631 -0.774867 3 6 0 2.667556 0.718556 -0.748305 4 6 0 2.000279 1.260959 0.536826 5 6 0 0.760073 0.496527 0.741753 6 6 0 0.719534 -1.040459 0.683505 7 1 0 3.682439 1.143916 -0.846202 8 1 0 3.421084 -1.165600 0.031468 9 1 0 3.208390 -1.144296 -1.725650 10 1 0 0.724477 -1.248535 -1.479148 11 1 0 1.487830 -2.600553 -0.628590 12 1 0 2.679701 1.134926 1.404447 13 1 0 1.810204 2.346877 0.445213 14 1 0 1.144637 -1.558537 1.555988 15 1 0 2.093336 1.071450 -1.626755 16 6 0 -1.745768 -1.288257 -0.394441 17 6 0 -0.849353 -0.880819 0.767299 18 6 0 -0.575919 0.633482 0.753416 19 6 0 -1.628804 1.637505 0.529930 20 6 0 -2.505570 1.144898 -0.645306 21 6 0 -2.943325 -0.321646 -0.478024 22 1 0 -1.250310 -1.255536 1.724172 23 1 0 -1.176808 -1.264846 -1.345948 24 1 0 -2.098500 -2.327380 -0.271830 25 1 0 -2.247050 1.764072 1.441751 26 1 0 -1.204232 2.633704 0.301166 27 1 0 -3.395396 1.792530 -0.739913 28 1 0 -1.937382 1.253061 -1.589476 29 1 0 -3.561091 -0.420236 0.435165 30 1 0 -3.593523 -0.611347 -1.323894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541913 0.000000 3 C 2.574455 1.540422 0.000000 4 C 3.059487 2.570152 1.546292 0.000000 5 C 2.493196 2.824326 2.430650 1.471211 0.000000 6 C 1.526134 2.506529 2.989816 2.637868 1.538623 7 H 3.520179 2.176531 1.104764 2.180855 3.388353 8 H 2.174261 1.106995 2.173912 2.856967 3.216854 9 H 2.174594 1.105931 2.172078 3.516188 3.843778 10 H 1.109276 2.183355 2.859919 3.462569 2.824697 11 H 1.103829 2.185496 3.524567 4.065966 3.464012 12 H 3.570245 2.928159 2.192681 1.109173 2.128777 13 H 4.017081 3.520130 2.193391 1.106228 2.148139 14 H 2.184525 2.922950 3.579693 3.117751 2.243693 15 H 2.857889 2.174405 1.107221 2.173858 2.778121 16 C 3.133959 4.532268 4.861064 4.625865 3.279578 17 C 2.690495 3.912735 4.150145 3.572217 2.118487 18 C 3.199500 3.934866 3.575267 2.660345 1.343045 19 C 4.492775 5.184596 4.575703 3.648573 2.655830 20 C 4.696205 5.608608 5.191687 4.659784 3.606764 21 C 4.477128 5.718913 5.712886 5.289025 3.984021 22 H 3.523997 4.733573 5.035857 4.278887 2.841921 23 H 2.662917 3.989206 4.366944 4.474194 3.348498 24 H 3.584626 5.098702 5.676270 5.507276 4.144061 25 H 5.292523 6.043238 5.481131 4.371707 3.337583 26 H 4.959190 5.356183 4.445213 3.494117 2.936007 27 H 5.797588 6.674048 6.157344 5.570094 4.598139 28 H 4.416018 5.186029 4.711552 4.475087 3.644618 29 H 5.159623 6.434648 6.441544 5.810817 4.427969 30 H 5.095316 6.366787 6.426590 6.185340 4.944500 6 7 8 9 10 6 C 0.000000 7 H 3.986264 0.000000 8 H 2.781939 2.484447 0.000000 9 H 3.465431 2.496810 1.770072 0.000000 10 H 2.172646 3.856680 3.092011 2.498290 0.000000 11 H 2.178478 4.345655 2.496445 2.506901 1.770342 12 H 3.015678 2.463937 2.779774 3.907924 4.221246 13 H 3.566565 2.572963 3.886337 4.342333 4.220066 14 H 1.100157 4.417490 2.767811 3.898695 3.079723 15 H 3.418303 1.771937 3.084965 2.482469 2.697758 16 C 2.702052 5.965315 5.185827 5.131912 2.698199 17 C 1.579213 5.219203 4.342716 4.769643 2.767432 18 C 2.117821 4.577438 4.442290 4.860788 3.196461 19 C 3.565076 5.508782 5.797175 6.018679 4.231259 20 C 4.116166 6.191270 6.397004 6.249551 4.105730 21 C 3.909269 6.795895 6.440307 6.330634 3.913329 22 H 2.238199 6.057740 4.969433 5.638586 3.763123 23 H 2.786601 5.446482 4.800806 4.403257 1.906015 24 H 3.241936 6.767500 5.648675 5.628176 3.254339 25 H 4.152223 6.385778 6.534495 6.946427 5.141734 26 H 4.164916 5.235979 5.991744 6.152438 4.686280 27 H 5.194670 7.108288 7.470607 7.294286 5.173771 28 H 4.181612 5.669812 6.098405 5.678453 3.654538 29 H 4.332447 7.520453 7.033442 7.142777 4.766211 30 H 4.776636 7.499918 7.165816 6.834579 4.367521 11 12 13 14 15 11 H 0.000000 12 H 4.416742 0.000000 13 H 5.072873 1.773409 0.000000 14 H 2.444578 3.103890 4.114494 0.000000 15 H 3.853126 3.088048 2.449475 4.236357 0.000000 16 C 3.497585 5.356547 5.154042 3.497380 4.671781 17 C 3.220002 4.113808 4.194639 2.248851 4.266412 18 C 4.077743 3.357730 2.953692 2.899894 3.603048 19 C 5.386716 4.424995 3.512429 4.354246 4.338898 20 C 5.475028 5.575718 4.610844 5.047601 4.703039 21 C 4.985100 6.106041 5.528962 4.730597 5.350538 22 H 3.852528 4.611022 4.896924 2.419890 5.274804 23 H 3.065781 5.310014 5.017473 3.727814 4.028768 24 H 3.614369 6.134222 6.135209 3.801312 5.564114 25 H 6.106193 4.966900 4.218300 4.749350 5.360448 26 H 5.958950 4.306797 3.031475 4.966553 4.126920 27 H 6.569435 6.475920 5.367504 6.092021 5.606481 28 H 5.244590 5.504089 4.402362 5.224737 4.034980 29 H 5.601514 6.504270 6.042170 4.969492 6.200741 30 H 5.500958 7.060217 6.409453 5.625038 5.938342 16 17 18 19 20 16 C 0.000000 17 C 1.522893 0.000000 18 C 2.525708 1.538852 0.000000 19 C 3.070541 2.646855 1.471929 0.000000 20 C 2.561343 2.973556 2.437524 1.546790 0.000000 21 C 1.541255 2.499645 2.834313 2.565582 1.539599 22 H 2.176022 1.103081 2.228354 3.152643 3.598916 23 H 1.108887 2.172675 2.893449 3.485235 2.839608 24 H 1.104188 2.175476 3.483688 4.072315 3.515951 25 H 3.597165 3.066577 2.131834 1.108902 2.192263 26 H 4.019814 3.563017 2.144807 1.106800 2.192221 27 H 3.511677 3.987583 3.394536 2.181142 1.104612 28 H 2.814804 3.360303 2.779677 2.175983 1.107246 29 H 2.176489 2.770554 3.181644 2.824360 2.175130 30 H 2.176302 3.460660 3.869205 3.514843 2.174517 21 22 23 24 25 21 C 0.000000 22 H 2.930550 0.000000 23 H 2.182545 3.071015 0.000000 24 H 2.186142 2.419153 1.769809 0.000000 25 H 2.918999 3.192380 4.253355 4.438289 0.000000 26 H 3.516487 4.141649 4.232308 5.073499 1.773319 27 H 2.177773 4.468089 3.825828 4.344502 2.465596 28 H 2.174155 4.212529 2.641521 3.818600 3.089557 29 H 1.106919 2.774703 3.093628 2.505237 2.740643 30 H 1.105522 3.898248 2.503609 2.507330 3.886438 26 27 28 29 30 26 H 0.000000 27 H 2.567610 0.000000 28 H 2.453205 1.771607 0.000000 29 H 3.859960 2.510896 3.087965 0.000000 30 H 4.345099 2.481716 2.507858 1.769707 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7394317 0.7082243 0.5997717 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.7649406664 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_bis_cyclohexane\bis_cyclohexene_IRC_attempt1.chk" B after Tr= 0.000015 -0.000032 0.000135 Rot= 1.000000 -0.000014 0.000024 -0.000032 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.603911454976E-02 A.U. after 11 cycles NFock= 10 Conv=0.48D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.05D-03 Max=6.87D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.53D-04 Max=1.31D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.42D-04 Max=2.20D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.07D-05 Max=5.29D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.11D-06 Max=8.67D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.01D-06 Max=1.22D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=1.91D-07 Max=1.84D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 29 RMS=2.82D-08 Max=2.45D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.04D-09 Max=2.45D-08 NDo= 93 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 0.000278868 -0.000287717 0.000279225 2 6 0.000299769 -0.000275033 0.000431733 3 6 0.000104198 -0.000288692 -0.000199200 4 6 -0.000156980 0.000181119 -0.000538206 5 6 -0.000079553 0.000108888 -0.000269910 6 6 0.000023357 0.000089211 -0.000015419 7 1 0.000004058 -0.000018190 -0.000017496 8 1 -0.000003810 0.000015068 0.000053683 9 1 0.000046378 -0.000045775 0.000073226 10 1 0.000045078 -0.000048672 0.000011993 11 1 0.000023845 -0.000017787 0.000053308 12 1 -0.000028215 0.000061594 -0.000047179 13 1 -0.000024742 -0.000008084 -0.000089714 14 1 -0.000009463 0.000033468 0.000011955 15 1 0.000024056 -0.000065314 -0.000025345 16 6 0.000232521 0.000274073 -0.000459454 17 6 0.000007108 -0.000001523 -0.000185312 18 6 -0.000088040 0.000029810 0.000020087 19 6 -0.000271793 -0.000072389 0.000527908 20 6 -0.000373334 0.000216274 0.000469906 21 6 0.000015625 0.000046301 -0.000150978 22 1 -0.000011121 -0.000015515 -0.000032888 23 1 0.000019309 0.000069791 -0.000016948 24 1 0.000044234 0.000027603 -0.000081278 25 1 -0.000006331 -0.000046895 0.000045191 26 1 -0.000043402 -0.000001607 0.000074172 27 1 -0.000035889 -0.000008356 0.000078955 28 1 -0.000057851 0.000064796 0.000052861 29 1 0.000007172 -0.000039013 -0.000032754 30 1 0.000014949 0.000022565 -0.000022123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000538206 RMS 0.000164609 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 11 Maximum DWI gradient std dev = 0.016511720 at pt 48 Point Number: 77 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17519 NET REACTION COORDINATE UP TO THIS POINT = 13.48788 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.377102 -1.506955 -0.611848 2 6 0 2.750401 -0.823673 -0.768568 3 6 0 2.669150 0.714468 -0.751207 4 6 0 1.997930 1.263540 0.529078 5 6 0 0.758948 0.498055 0.737836 6 6 0 0.719807 -1.039145 0.683325 7 1 0 3.683528 1.141031 -0.849178 8 1 0 3.422055 -1.164102 0.042858 9 1 0 3.217445 -1.153257 -1.715285 10 1 0 0.731489 -1.256599 -1.478388 11 1 0 1.492357 -2.604727 -0.619521 12 1 0 2.676256 1.145197 1.398655 13 1 0 1.805388 2.348381 0.429684 14 1 0 1.143383 -1.553342 1.559074 15 1 0 2.096485 1.061128 -1.633151 16 6 0 -1.742457 -1.284239 -0.401064 17 6 0 -0.849210 -0.880800 0.764640 18 6 0 -0.577115 0.633779 0.753687 19 6 0 -1.632733 1.636497 0.537487 20 6 0 -2.510965 1.148131 -0.638403 21 6 0 -2.943172 -0.321109 -0.480158 22 1 0 -1.252466 -1.258441 1.719257 23 1 0 -1.172048 -1.252776 -1.351465 24 1 0 -2.091777 -2.325298 -0.285569 25 1 0 -2.249259 1.756475 1.451405 26 1 0 -1.211235 2.635002 0.313262 27 1 0 -3.403455 1.793078 -0.726268 28 1 0 -1.945761 1.264703 -1.583366 29 1 0 -3.561478 -0.427368 0.431805 30 1 0 -3.591508 -0.608080 -1.328404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541878 0.000000 3 C 2.573622 1.540383 0.000000 4 C 3.059867 2.570322 1.546333 0.000000 5 C 2.494760 2.825261 2.431657 1.471266 0.000000 6 C 1.525895 2.505540 2.988809 2.638133 1.538663 7 H 3.519625 2.176531 1.104770 2.180788 3.388982 8 H 2.174402 1.106989 2.174035 2.856219 3.215260 9 H 2.174750 1.105906 2.172204 3.516431 3.845626 10 H 1.109228 2.183409 2.858046 3.461920 2.826873 11 H 1.103832 2.185644 3.524094 4.066739 3.465192 12 H 3.572651 2.928960 2.192598 1.109187 2.128743 13 H 4.016446 3.520055 2.193231 1.106269 2.147953 14 H 2.183960 2.921103 3.578872 3.118648 2.242867 15 H 2.855806 2.174301 1.107224 2.173918 2.779863 16 C 3.134594 4.531330 4.855894 4.620264 3.275774 17 C 2.691330 3.912951 4.149883 3.572098 2.118520 18 C 3.204121 3.938754 3.579029 2.660433 1.343032 19 C 4.501263 5.193272 4.584437 3.649778 2.656375 20 C 4.708211 5.620224 5.199460 4.659019 3.606794 21 C 4.482002 5.722982 5.713497 5.286223 3.982491 22 H 3.522845 4.732995 5.037324 4.282755 2.845040 23 H 2.666422 3.988672 4.357197 4.462852 3.340559 24 H 3.579004 5.092628 5.667753 5.501737 4.140690 25 H 5.296932 6.048309 5.488901 4.374047 3.337980 26 H 4.971029 5.369110 4.458580 3.496601 2.937418 27 H 5.810081 6.687235 6.167703 5.570571 4.598509 28 H 4.434789 5.203762 4.721510 4.473826 3.645707 29 H 5.161811 6.437217 6.443915 5.811682 4.429011 30 H 5.099855 6.370220 6.424806 6.180212 4.941594 6 7 8 9 10 6 C 0.000000 7 H 3.985646 0.000000 8 H 2.779920 2.485505 0.000000 9 H 3.464758 2.496224 1.770042 0.000000 10 H 2.172654 3.854746 3.092231 2.499355 0.000000 11 H 2.178368 4.345650 2.497575 2.506669 1.770317 12 H 3.018400 2.463203 2.779796 3.907992 4.222336 13 H 3.566251 2.573051 3.885973 4.342380 4.217805 14 H 1.100342 4.417201 2.764555 3.896566 3.079593 15 H 3.416497 1.771921 3.085092 2.483304 2.694258 16 C 2.701613 5.960206 5.184948 5.132734 2.698481 17 C 1.579082 5.218996 4.341075 4.770948 2.769659 18 C 2.117931 4.580344 4.441961 4.867032 3.204392 19 C 3.565778 5.516425 5.799904 6.031744 4.245385 20 C 4.119348 6.198082 6.404004 6.266637 4.123325 21 C 3.909819 6.796115 6.442073 6.338076 3.921063 22 H 2.238550 6.059568 4.966927 5.638018 3.763112 23 H 2.786597 5.436840 4.801853 4.405669 1.907768 24 H 3.240054 6.759234 5.644342 5.621887 3.245885 25 H 4.149794 6.392919 6.532808 6.955524 5.152394 26 H 4.167160 5.248039 5.997807 6.170828 4.704120 27 H 5.197088 7.117977 7.478239 7.314052 5.192685 28 H 4.189374 5.678311 6.112049 5.702862 3.679083 29 H 4.332082 7.522692 7.033050 7.147776 4.771376 30 H 4.777061 7.497680 7.167956 6.841691 4.373943 11 12 13 14 15 11 H 0.000000 12 H 4.420020 0.000000 13 H 5.072681 1.773406 0.000000 14 H 2.444068 3.107660 4.115485 0.000000 15 H 3.851092 3.087888 2.448887 4.234875 0.000000 16 C 3.500776 5.354080 5.145219 3.498947 4.664361 17 C 3.220367 4.115282 4.193649 2.248080 4.265866 18 C 4.081217 3.355883 2.953160 2.896940 3.609399 19 C 5.393777 4.421580 3.512701 4.350349 4.353135 20 C 5.487339 5.572869 4.605682 5.047883 4.714413 21 C 4.990817 6.103930 5.522935 4.730413 5.351460 22 H 3.849210 4.616830 4.901289 2.419239 5.275843 23 H 3.076129 5.303101 5.000595 3.731327 4.014575 24 H 3.610488 6.133114 6.127215 3.803274 5.552063 25 H 6.108069 4.963582 4.223083 4.740939 5.374336 26 H 5.969443 4.302346 3.032444 4.963718 4.148086 27 H 6.581873 6.472861 5.364385 6.090571 5.622058 28 H 5.265182 5.501797 4.392931 5.230594 4.047675 29 H 5.602448 6.505158 6.042188 4.967320 6.204210 30 H 5.507704 7.056607 6.399845 5.625856 5.935689 16 17 18 19 20 16 C 0.000000 17 C 1.522997 0.000000 18 C 2.523939 1.538865 0.000000 19 C 3.069791 2.646184 1.471908 0.000000 20 C 2.561906 2.974310 2.437673 1.546774 0.000000 21 C 1.541296 2.499491 2.834151 2.566140 1.539646 22 H 2.176355 1.102961 2.229108 3.149897 3.596383 23 H 1.108882 2.172670 2.888719 3.482566 2.839984 24 H 1.104159 2.175659 3.482871 4.072341 3.516379 25 H 3.596447 3.063821 2.131508 1.108939 2.192229 26 H 4.019069 3.563098 2.144988 1.106774 2.192202 27 H 3.512059 3.987054 3.394472 2.181067 1.104634 28 H 2.817140 3.364333 2.780840 2.175829 1.107248 29 H 2.176405 2.769978 3.183719 2.826794 2.175114 30 H 2.176268 3.460551 3.868318 3.515178 2.174385 21 22 23 24 25 21 C 0.000000 22 H 2.928226 0.000000 23 H 2.182672 3.071781 0.000000 24 H 2.186210 2.421148 1.769842 0.000000 25 H 2.920412 3.186701 4.251124 4.438778 0.000000 26 H 3.516776 4.139737 4.229382 5.073316 1.773323 27 H 2.177663 4.463084 3.827175 4.344621 2.464907 28 H 2.174096 4.213577 2.643881 3.820170 3.089301 29 H 1.106920 2.771237 3.093659 2.505351 2.744207 30 H 1.105538 3.896451 2.503987 2.507098 3.888456 26 27 28 29 30 26 H 0.000000 27 H 2.568130 0.000000 28 H 2.452437 1.771629 0.000000 29 H 3.862099 2.509280 3.087808 0.000000 30 H 4.344922 2.482638 2.506153 1.769717 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7410913 0.7075620 0.5989752 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.7173589771 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_bis_cyclohexane\bis_cyclohexene_IRC_attempt1.chk" B after Tr= 0.000014 -0.000029 0.000140 Rot= 1.000000 -0.000013 0.000024 -0.000032 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.595027864824E-02 A.U. after 11 cycles NFock= 10 Conv=0.43D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.04D-03 Max=6.87D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.53D-04 Max=1.31D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.42D-04 Max=2.19D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.07D-05 Max=5.28D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.11D-06 Max=8.62D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.01D-06 Max=1.22D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=1.91D-07 Max=1.84D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 29 RMS=2.82D-08 Max=2.45D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.04D-09 Max=2.45D-08 NDo= 93 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 0.000254899 -0.000257890 0.000252083 2 6 0.000273434 -0.000241851 0.000394334 3 6 0.000095565 -0.000259527 -0.000174629 4 6 -0.000140727 0.000160238 -0.000484348 5 6 -0.000071031 0.000095461 -0.000244825 6 6 0.000020831 0.000077938 -0.000018556 7 1 0.000003523 -0.000016310 -0.000015385 8 1 -0.000004640 0.000014946 0.000047243 9 1 0.000041523 -0.000039715 0.000068325 10 1 0.000041895 -0.000044162 0.000011713 11 1 0.000021707 -0.000015065 0.000048140 12 1 -0.000026480 0.000055422 -0.000044152 13 1 -0.000021948 -0.000009632 -0.000080534 14 1 -0.000009106 0.000030199 0.000009706 15 1 0.000022601 -0.000059425 -0.000020926 16 6 0.000203921 0.000249998 -0.000414300 17 6 0.000005896 -0.000002167 -0.000172744 18 6 -0.000078367 0.000026269 0.000012297 19 6 -0.000237936 -0.000066231 0.000467065 20 6 -0.000342528 0.000190303 0.000426159 21 6 0.000009327 0.000044398 -0.000127543 22 1 -0.000009757 -0.000013782 -0.000030489 23 1 0.000015289 0.000063151 -0.000013685 24 1 0.000039891 0.000027164 -0.000073350 25 1 -0.000003989 -0.000041410 0.000039283 26 1 -0.000038076 -0.000002480 0.000065405 27 1 -0.000031287 -0.000009572 0.000071983 28 1 -0.000054633 0.000057417 0.000049664 29 1 0.000007786 -0.000034484 -0.000029696 30 1 0.000012421 0.000020797 -0.000018240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000484348 RMS 0.000148083 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 11 Maximum DWI gradient std dev = 0.018365828 at pt 48 Point Number: 78 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17520 NET REACTION COORDINATE UP TO THIS POINT = 13.66308 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.381281 -1.511107 -0.607838 2 6 0 2.754727 -0.827643 -0.762174 3 6 0 2.670793 0.710392 -0.754037 4 6 0 1.995582 1.266078 0.521333 5 6 0 0.757831 0.499542 0.733884 6 6 0 0.720068 -1.037859 0.683078 7 1 0 3.684656 1.138178 -0.852067 8 1 0 3.423006 -1.162483 0.054342 9 1 0 3.226610 -1.162108 -1.704741 10 1 0 0.738644 -1.264682 -1.477639 11 1 0 1.496975 -2.608860 -0.610437 12 1 0 2.672769 1.155454 1.392830 13 1 0 1.800564 2.349778 0.414158 14 1 0 1.142063 -1.548184 1.562087 15 1 0 2.099718 1.050784 -1.639451 16 6 0 -1.739231 -1.280169 -0.407698 17 6 0 -0.849071 -0.880786 0.761893 18 6 0 -0.578288 0.634060 0.753863 19 6 0 -1.636564 1.635483 0.544920 20 6 0 -2.516466 1.151306 -0.631432 21 6 0 -2.943105 -0.320547 -0.482159 22 1 0 -1.254603 -1.261336 1.714254 23 1 0 -1.167499 -1.240617 -1.356985 24 1 0 -2.085114 -2.323109 -0.299334 25 1 0 -2.251233 1.749049 1.460952 26 1 0 -1.218064 2.636193 0.325075 27 1 0 -3.411611 1.793504 -0.712435 28 1 0 -1.954439 1.276263 -1.577220 29 1 0 -3.561788 -0.434454 0.428626 30 1 0 -3.589718 -0.604767 -1.332663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541848 0.000000 3 C 2.572794 1.540345 0.000000 4 C 3.060253 2.570479 1.546372 0.000000 5 C 2.496321 2.826165 2.432651 1.471320 0.000000 6 C 1.525657 2.504552 2.987810 2.638413 1.538704 7 H 3.519076 2.176535 1.104776 2.180724 3.389602 8 H 2.174548 1.106983 2.174157 2.855438 3.213605 9 H 2.174910 1.105881 2.172332 3.516664 3.847446 10 H 1.109172 2.183457 2.856172 3.461290 2.829080 11 H 1.103835 2.185794 3.523620 4.067512 3.466366 12 H 3.575075 2.929750 2.192516 1.109201 2.128712 13 H 4.015807 3.519971 2.193073 1.106311 2.147763 14 H 2.183386 2.919256 3.578073 3.119573 2.242038 15 H 2.853710 2.174199 1.107227 2.173979 2.781591 16 C 3.135441 4.530573 4.850834 4.614683 3.271987 17 C 2.692200 3.913179 4.149619 3.571967 2.118544 18 C 3.208720 3.942580 3.582753 2.660512 1.343022 19 C 4.509686 5.201819 4.593083 3.650959 2.656915 20 C 4.720322 5.631946 5.207408 4.658392 3.606925 21 C 4.487043 5.727203 5.714246 5.283466 3.980985 22 H 3.521702 4.732390 5.038740 4.286559 2.848106 23 H 2.670331 3.988509 4.347697 4.451593 3.332684 24 H 3.573573 5.086719 5.659288 5.496166 4.137299 25 H 5.301290 6.053203 5.496483 4.376252 3.338317 26 H 4.982672 5.381760 4.471734 3.499036 2.938803 27 H 5.822647 6.700494 6.178229 5.571185 4.598960 28 H 4.453781 5.221778 4.731872 4.472884 3.647040 29 H 5.164047 6.439796 6.446273 5.812467 4.429971 30 H 5.104670 6.373940 6.423274 6.175187 4.938755 6 7 8 9 10 6 C 0.000000 7 H 3.985045 0.000000 8 H 2.777896 2.486580 0.000000 9 H 3.464082 2.495631 1.770013 0.000000 10 H 2.172669 3.852800 3.092444 2.500415 0.000000 11 H 2.178258 4.345644 2.498705 2.506437 1.770288 12 H 3.021160 2.462474 2.779791 3.908040 4.223445 13 H 3.565933 2.573151 3.885584 4.342429 4.215554 14 H 1.100530 4.416951 2.761296 3.894426 3.079457 15 H 3.414675 1.771903 3.085219 2.484158 2.690741 16 C 2.701233 5.955201 5.184208 5.133794 2.699051 17 C 1.578950 5.218790 4.339426 4.772275 2.771953 18 C 2.118031 4.583213 4.441537 4.873213 3.212341 19 C 3.566449 5.523972 5.802458 6.044663 4.259497 20 C 4.122564 6.205060 6.411024 6.283853 4.141112 21 C 3.910391 6.796464 6.443916 6.345733 3.929077 22 H 2.238882 6.061349 4.964383 5.637432 3.763140 23 H 2.786733 5.427432 4.803195 4.408548 1.910109 24 H 3.238217 6.751020 5.640170 5.615827 3.237635 25 H 4.147358 6.399843 6.530892 6.964425 5.163067 26 H 4.169315 5.259883 6.003562 6.188891 4.721791 27 H 5.199505 7.127830 7.485840 7.333915 5.211781 28 H 4.197272 5.687205 6.125878 5.727581 3.703918 29 H 4.331644 7.524912 7.032600 7.152838 4.776698 30 H 4.777555 7.495688 7.170294 6.849190 4.380778 11 12 13 14 15 11 H 0.000000 12 H 4.423305 0.000000 13 H 5.072480 1.773401 0.000000 14 H 2.443533 3.111489 4.116488 0.000000 15 H 3.849047 3.087729 2.448304 4.233389 0.000000 16 C 3.504219 5.351626 5.136352 3.500534 4.657047 17 C 3.220786 4.116760 4.192616 2.247297 4.265299 18 C 4.084674 3.354027 2.952630 2.893963 3.615706 19 C 5.400774 4.418114 3.512999 4.346392 4.367282 20 C 5.499727 5.570082 4.600689 5.048129 4.726030 21 C 4.996714 6.101820 5.516921 4.730183 5.352564 22 H 3.845932 4.622600 4.905552 2.418562 5.276808 23 H 3.086883 5.296253 4.983702 3.734924 4.000626 24 H 3.606910 6.131987 6.119105 3.805268 5.540026 25 H 6.109917 4.960120 4.227731 4.732486 5.388028 26 H 5.979732 4.297821 3.033493 4.960787 4.169000 27 H 6.594349 6.469848 5.361476 6.089029 5.637885 28 H 5.285935 5.499713 4.383841 5.236513 4.060899 29 H 5.603461 6.505936 6.042101 4.965012 6.207699 30 H 5.514748 7.053044 6.390294 5.626665 5.933350 16 17 18 19 20 16 C 0.000000 17 C 1.523100 0.000000 18 C 2.522159 1.538879 0.000000 19 C 3.069046 2.645530 1.471887 0.000000 20 C 2.562464 2.975056 2.437852 1.546757 0.000000 21 C 1.541341 2.499302 2.833970 2.566708 1.539693 22 H 2.176671 1.102844 2.229861 3.147188 3.593798 23 H 1.108868 2.172676 2.883967 3.479829 2.840323 24 H 1.104130 2.175845 3.482040 4.072396 3.516805 25 H 3.595853 3.061172 2.131178 1.108977 2.192194 26 H 4.018266 3.563160 2.145160 1.106751 2.192178 27 H 3.512433 3.986488 3.394417 2.180987 1.104656 28 H 2.819475 3.368404 2.782115 2.175674 1.107251 29 H 2.176324 2.769316 3.185715 2.829249 2.175100 30 H 2.176242 3.460418 3.867427 3.515515 2.174256 21 22 23 24 25 21 C 0.000000 22 H 2.925808 0.000000 23 H 2.182803 3.072544 0.000000 24 H 2.186283 2.423148 1.769869 0.000000 25 H 2.921916 3.181171 4.248924 4.439445 0.000000 26 H 3.517060 4.137860 4.226292 5.073100 1.773325 27 H 2.177553 4.457976 3.828495 4.344739 2.464157 28 H 2.174034 4.214615 2.646217 3.821721 3.089029 29 H 1.106920 2.767612 3.093692 2.505496 2.747897 30 H 1.105552 3.894553 2.504404 2.506851 3.890537 26 27 28 29 30 26 H 0.000000 27 H 2.568697 0.000000 28 H 2.451608 1.771650 0.000000 29 H 3.864278 2.507663 3.087644 0.000000 30 H 4.344728 2.483568 2.504440 1.769725 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7428382 0.7068731 0.5981665 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.6688436538 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_bis_cyclohexane\bis_cyclohexene_IRC_attempt1.chk" B after Tr= 0.000014 -0.000026 0.000145 Rot= 1.000000 -0.000012 0.000023 -0.000032 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.587084434909E-02 A.U. after 11 cycles NFock= 10 Conv=0.44D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.04D-03 Max=6.87D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.52D-04 Max=1.31D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.42D-04 Max=2.17D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.07D-05 Max=5.28D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.11D-06 Max=8.57D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.01D-06 Max=1.22D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=1.91D-07 Max=1.84D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 29 RMS=2.82D-08 Max=2.45D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.04D-09 Max=2.44D-08 NDo= 93 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 0.000229683 -0.000227761 0.000224316 2 6 0.000246455 -0.000210053 0.000355646 3 6 0.000087666 -0.000230809 -0.000150228 4 6 -0.000124009 0.000139862 -0.000430409 5 6 -0.000062609 0.000082944 -0.000219714 6 6 0.000018415 0.000067424 -0.000021202 7 1 0.000003108 -0.000014548 -0.000013185 8 1 -0.000005450 0.000014566 0.000040715 9 1 0.000036539 -0.000033812 0.000063198 10 1 0.000038528 -0.000039509 0.000011386 11 1 0.000019367 -0.000012377 0.000042861 12 1 -0.000024716 0.000049249 -0.000041030 13 1 -0.000019054 -0.000011059 -0.000071372 14 1 -0.000008655 0.000026996 0.000007502 15 1 0.000021275 -0.000053451 -0.000016610 16 6 0.000176214 0.000225054 -0.000368756 17 6 0.000004777 -0.000002373 -0.000159041 18 6 -0.000069027 0.000023354 0.000005413 19 6 -0.000205846 -0.000059874 0.000407879 20 6 -0.000310844 0.000164741 0.000381732 21 6 0.000003807 0.000041611 -0.000105652 22 1 -0.000008396 -0.000012018 -0.000027963 23 1 0.000011473 0.000056393 -0.000010430 24 1 0.000035604 0.000026574 -0.000065345 25 1 -0.000001917 -0.000036147 0.000033492 26 1 -0.000033044 -0.000003211 0.000056957 27 1 -0.000026599 -0.000010708 0.000064830 28 1 -0.000051154 0.000050099 0.000046461 29 1 0.000008283 -0.000030063 -0.000026830 30 1 0.000010126 0.000018908 -0.000014619 ------------------------------------------------------------------- Cartesian Forces: Max 0.000430409 RMS 0.000131599 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 38 Maximum DWI gradient std dev = 0.020671093 at pt 72 Point Number: 79 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17520 NET REACTION COORDINATE UP TO THIS POINT = 13.83827 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.385523 -1.515234 -0.603836 2 6 0 2.759109 -0.831548 -0.755685 3 6 0 2.672509 0.706323 -0.756782 4 6 0 1.993244 1.268571 0.513597 5 6 0 0.756724 0.500996 0.729889 6 6 0 0.720318 -1.036597 0.682755 7 1 0 3.685857 1.135337 -0.854831 8 1 0 3.423929 -1.160766 0.065917 9 1 0 3.235886 -1.170849 -1.694020 10 1 0 0.745941 -1.272759 -1.476912 11 1 0 1.501664 -2.612944 -0.601361 12 1 0 2.669235 1.165690 1.386986 13 1 0 1.795749 2.351067 0.398637 14 1 0 1.140680 -1.543059 1.565014 15 1 0 2.103082 1.040430 -1.645648 16 6 0 -1.736096 -1.276048 -0.414337 17 6 0 -0.848937 -0.880773 0.759054 18 6 0 -0.579439 0.634331 0.753940 19 6 0 -1.640304 1.634464 0.552227 20 6 0 -2.522084 1.154417 -0.624389 21 6 0 -2.943134 -0.319969 -0.484018 22 1 0 -1.256716 -1.264210 1.709165 23 1 0 -1.163173 -1.228375 -1.362507 24 1 0 -2.078513 -2.320818 -0.313112 25 1 0 -2.252972 1.741794 1.470395 26 1 0 -1.224731 2.637285 0.336595 27 1 0 -3.419875 1.793797 -0.698407 28 1 0 -1.963431 1.287734 -1.571037 29 1 0 -3.562028 -0.441504 0.425638 30 1 0 -3.588162 -0.601424 -1.336660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541824 0.000000 3 C 2.571972 1.540308 0.000000 4 C 3.060646 2.570628 1.546411 0.000000 5 C 2.497878 2.827039 2.433635 1.471372 0.000000 6 C 1.525421 2.503562 2.986819 2.638704 1.538746 7 H 3.518531 2.176541 1.104781 2.180661 3.390213 8 H 2.174699 1.106978 2.174278 2.854638 3.211899 9 H 2.175074 1.105855 2.172460 3.516888 3.849239 10 H 1.109109 2.183502 2.854298 3.460672 2.831306 11 H 1.103839 2.185945 3.523147 4.068285 3.467533 12 H 3.577519 2.930542 2.192435 1.109215 2.128683 13 H 4.015162 3.519881 2.192917 1.106353 2.147571 14 H 2.182803 2.917396 3.577283 3.120514 2.241209 15 H 2.851610 2.174099 1.107230 2.174040 2.783315 16 C 3.136499 4.530007 4.845912 4.609136 3.268225 17 C 2.693107 3.913419 4.149363 3.571824 2.118557 18 C 3.213294 3.946348 3.586450 2.660587 1.343014 19 C 4.518042 5.210248 4.601663 3.652129 2.657453 20 C 4.732531 5.643783 5.215564 4.657921 3.607161 21 C 4.492247 5.731587 5.715165 5.280769 3.979510 22 H 3.520570 4.731757 5.040109 4.290292 2.851118 23 H 2.674644 3.988734 4.338480 4.440437 3.324883 24 H 3.568337 5.080982 5.650897 5.490571 4.133891 25 H 5.305593 6.057927 5.503897 4.378328 3.338593 26 H 4.994122 5.394150 4.484704 3.501438 2.940165 27 H 5.835280 6.713834 6.188954 5.571955 4.599494 28 H 4.472986 5.240090 4.742678 4.472287 3.648624 29 H 5.166331 6.442393 6.448649 5.813188 4.430857 30 H 5.109757 6.377957 6.422029 6.170286 4.935989 6 7 8 9 10 6 C 0.000000 7 H 3.984456 0.000000 8 H 2.775864 2.487664 0.000000 9 H 3.463404 2.495036 1.769982 0.000000 10 H 2.172693 3.850846 3.092650 2.501469 0.000000 11 H 2.178147 4.345636 2.499836 2.506206 1.770255 12 H 3.023952 2.461745 2.779782 3.908082 4.224572 13 H 3.565606 2.573264 3.885183 4.342476 4.213300 14 H 1.100721 4.416716 2.758019 3.892265 3.079317 15 H 3.412849 1.771885 3.085345 2.485023 2.687218 16 C 2.700911 5.950327 5.183608 5.135101 2.699924 17 C 1.578817 5.218590 4.337767 4.773625 2.774317 18 C 2.118120 4.586054 4.441025 4.879332 3.220299 19 C 3.567091 5.531449 5.804848 6.057444 4.273583 20 C 4.125813 6.212245 6.418073 6.301205 4.159082 21 C 3.910983 6.796979 6.445840 6.353612 3.937375 22 H 2.239193 6.063079 4.961794 5.636830 3.763216 23 H 2.787008 5.418298 4.804838 4.411907 1.913054 24 H 3.236422 6.742879 5.636156 5.610006 3.229613 25 H 4.144911 6.406571 6.528754 6.973132 5.173745 26 H 4.171384 5.271547 6.009034 6.206640 4.739283 27 H 5.201917 7.137889 7.493417 7.353879 5.231048 28 H 4.205306 5.696545 6.139904 5.752621 3.729032 29 H 4.331135 7.527142 7.032093 7.157970 4.782184 30 H 4.778118 7.493987 7.172831 6.857082 4.388030 11 12 13 14 15 11 H 0.000000 12 H 4.426604 0.000000 13 H 5.072266 1.773396 0.000000 14 H 2.442978 3.115364 4.117495 0.000000 15 H 3.846995 3.087570 2.447718 4.231900 0.000000 16 C 3.507899 5.349186 5.127458 3.502137 4.649891 17 C 3.221253 4.118233 4.191545 2.246501 4.264742 18 C 4.088107 3.352159 2.952108 2.890964 3.621996 19 C 5.407698 4.414601 3.513342 4.342379 4.381377 20 C 5.512176 5.567365 4.595893 5.048336 4.737944 21 C 5.002772 6.099715 5.510945 4.729906 5.353910 22 H 3.842691 4.628315 4.909710 2.417859 5.277724 23 H 3.098020 5.289481 4.966815 3.738601 3.986986 24 H 3.603622 6.130838 6.110892 3.807291 5.528053 25 H 6.111727 4.956509 4.232260 4.723990 5.401559 26 H 5.989815 4.293237 3.034645 4.957767 4.189698 27 H 6.606840 6.466889 5.358805 6.087392 5.654015 28 H 5.306830 5.497854 4.375126 5.242490 4.074709 29 H 5.604539 6.506605 6.041933 4.962566 6.211266 30 H 5.522065 7.049536 6.380827 5.627462 5.931392 16 17 18 19 20 16 C 0.000000 17 C 1.523201 0.000000 18 C 2.520372 1.538894 0.000000 19 C 3.068306 2.644892 1.471866 0.000000 20 C 2.563018 2.975791 2.438063 1.546740 0.000000 21 C 1.541390 2.499078 2.833775 2.567289 1.539740 22 H 2.176972 1.102732 2.230609 3.144512 3.591154 23 H 1.108847 2.172693 2.879195 3.477025 2.840626 24 H 1.104101 2.176035 3.481196 4.072479 3.517230 25 H 3.595379 3.058623 2.130845 1.109016 2.192158 26 H 4.017408 3.563203 2.145321 1.106729 2.192148 27 H 3.512799 3.985880 3.394371 2.180904 1.104679 28 H 2.821811 3.372513 2.783503 2.175519 1.107253 29 H 2.176247 2.768572 3.187639 2.831729 2.175087 30 H 2.176222 3.460261 3.866537 3.515855 2.174127 21 22 23 24 25 21 C 0.000000 22 H 2.923294 0.000000 23 H 2.182935 3.073305 0.000000 24 H 2.186361 2.425155 1.769890 0.000000 25 H 2.923512 3.175783 4.246752 4.440287 0.000000 26 H 3.517337 4.136016 4.223040 5.072853 1.773326 27 H 2.177442 4.452760 3.829786 4.344855 2.463345 28 H 2.173968 4.215637 2.648529 3.823253 3.088740 29 H 1.106921 2.763830 3.093726 2.505672 2.751715 30 H 1.105566 3.892554 2.504857 2.506592 3.892681 26 27 28 29 30 26 H 0.000000 27 H 2.569311 0.000000 28 H 2.450720 1.771670 0.000000 29 H 3.866500 2.506044 3.087473 0.000000 30 H 4.344516 2.484507 2.502719 1.769732 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7446792 0.7061546 0.5973431 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.6192049455 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_bis_cyclohexane\bis_cyclohexene_IRC_attempt1.chk" B after Tr= 0.000013 -0.000024 0.000151 Rot= 1.000000 -0.000011 0.000022 -0.000032 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.580079306701E-02 A.U. after 11 cycles NFock= 10 Conv=0.45D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.04D-03 Max=6.87D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.52D-04 Max=1.32D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.42D-04 Max=2.16D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.06D-05 Max=5.28D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.11D-06 Max=8.57D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.01D-06 Max=1.22D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 88 RMS=1.91D-07 Max=1.84D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 29 RMS=2.81D-08 Max=2.45D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.04D-09 Max=2.44D-08 NDo= 93 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 0.000203391 -0.000197457 0.000196018 2 6 0.000218910 -0.000179556 0.000315789 3 6 0.000080215 -0.000202431 -0.000126125 4 6 -0.000106931 0.000120039 -0.000376451 5 6 -0.000054299 0.000071221 -0.000194516 6 6 0.000016123 0.000057565 -0.000023320 7 1 0.000002781 -0.000012875 -0.000010933 8 1 -0.000006237 0.000013934 0.000034116 9 1 0.000031442 -0.000028068 0.000057865 10 1 0.000034989 -0.000034737 0.000011009 11 1 0.000016860 -0.000009738 0.000037489 12 1 -0.000022929 0.000043090 -0.000037830 13 1 -0.000016086 -0.000012367 -0.000062234 14 1 -0.000008115 0.000023848 0.000005351 15 1 0.000020032 -0.000047408 -0.000012400 16 6 0.000149371 0.000199293 -0.000322910 17 6 0.000003742 -0.000002244 -0.000144251 18 6 -0.000060015 0.000020954 -0.000000563 19 6 -0.000175377 -0.000053331 0.000350288 20 6 -0.000278245 0.000139688 0.000336626 21 6 -0.000000923 0.000038087 -0.000085227 22 1 -0.000007044 -0.000010236 -0.000025315 23 1 0.000007861 0.000049524 -0.000007193 24 1 0.000031364 0.000025832 -0.000057277 25 1 -0.000000097 -0.000031093 0.000027812 26 1 -0.000028276 -0.000003810 0.000048818 27 1 -0.000021819 -0.000011751 0.000057504 28 1 -0.000047413 0.000042849 0.000043246 29 1 0.000008676 -0.000025733 -0.000024138 30 1 0.000008051 0.000016912 -0.000011248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000376451 RMS 0.000115160 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 39 Maximum DWI gradient std dev = 0.023609931 at pt 72 Point Number: 80 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17520 NET REACTION COORDINATE UP TO THIS POINT = 14.01347 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.389822 -1.519326 -0.599854 2 6 0 2.763549 -0.835392 -0.749097 3 6 0 2.674327 0.702257 -0.759421 4 6 0 1.990926 1.271018 0.505876 5 6 0 0.755627 0.502422 0.725841 6 6 0 0.720553 -1.035352 0.682347 7 1 0 3.687169 1.132488 -0.857423 8 1 0 3.424819 -1.158977 0.077584 9 1 0 3.245278 -1.179481 -1.683118 10 1 0 0.753384 -1.280799 -1.476220 11 1 0 1.506401 -2.616970 -0.592320 12 1 0 2.665648 1.175901 1.381141 13 1 0 1.790962 2.352247 0.383121 14 1 0 1.139235 -1.537965 1.567841 15 1 0 2.106634 1.030078 -1.651734 16 6 0 -1.733062 -1.271882 -0.420975 17 6 0 -0.848807 -0.880753 0.756121 18 6 0 -0.580566 0.634597 0.753904 19 6 0 -1.643958 1.633443 0.559399 20 6 0 -2.527831 1.157455 -0.617272 21 6 0 -2.943268 -0.319385 -0.485724 22 1 0 -1.258798 -1.267051 1.703993 23 1 0 -1.159088 -1.216058 -1.368030 24 1 0 -2.071980 -2.318427 -0.326889 25 1 0 -2.254475 1.734716 1.479734 26 1 0 -1.231248 2.638282 0.347807 27 1 0 -3.428260 1.793946 -0.684173 28 1 0 -1.972761 1.299103 -1.564820 29 1 0 -3.562203 -0.448524 0.422857 30 1 0 -3.586858 -0.598068 -1.340378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541806 0.000000 3 C 2.571157 1.540271 0.000000 4 C 3.061043 2.570772 1.546448 0.000000 5 C 2.499427 2.827886 2.434614 1.471424 0.000000 6 C 1.525186 2.502568 2.985836 2.639002 1.538789 7 H 3.517992 2.176548 1.104786 2.180600 3.390818 8 H 2.174854 1.106971 2.174398 2.853832 3.210150 9 H 2.175241 1.105828 2.172588 3.517107 3.851005 10 H 1.109038 2.183543 2.852426 3.460055 2.833541 11 H 1.103843 2.186097 3.522675 4.069060 3.468690 12 H 3.579989 2.931347 2.192354 1.109228 2.128655 13 H 4.014503 3.519785 2.192762 1.106395 2.147377 14 H 2.182211 2.915511 3.576486 3.121463 2.240378 15 H 2.849515 2.173999 1.107233 2.174102 2.785050 16 C 3.137774 4.529646 4.841162 4.603637 3.264493 17 C 2.694049 3.913675 4.149128 3.571670 2.118561 18 C 3.217837 3.950062 3.590134 2.660662 1.343008 19 C 4.526327 5.218566 4.610204 3.653300 2.657992 20 C 4.744835 5.655751 5.223970 4.657630 3.607509 21 C 4.497616 5.736148 5.716296 5.278155 3.978075 22 H 3.519452 4.731094 5.041434 4.293947 2.854072 23 H 2.679366 3.989369 4.329597 4.429408 3.317168 24 H 3.563305 5.075430 5.642610 5.484963 4.130471 25 H 5.309838 6.062484 5.511160 4.380279 3.338806 26 H 5.005374 5.406294 4.497517 3.503827 2.941510 27 H 5.847973 6.727268 6.199920 5.572902 4.600118 28 H 4.492401 5.258718 4.753980 4.472067 3.650470 29 H 5.168666 6.445021 6.451077 5.813859 4.431677 30 H 5.115118 6.382288 6.421121 6.165533 4.933307 6 7 8 9 10 6 C 0.000000 7 H 3.983872 0.000000 8 H 2.773819 2.488751 0.000000 9 H 3.462720 2.494442 1.769952 0.000000 10 H 2.172725 3.848890 3.092849 2.502520 0.000000 11 H 2.178037 4.345626 2.500968 2.505974 1.770217 12 H 3.026772 2.461008 2.779794 3.908130 4.225712 13 H 3.565269 2.573396 3.884783 4.342521 4.211026 14 H 1.100915 4.416468 2.754703 3.890073 3.079176 15 H 3.411035 1.771865 3.085468 2.485890 2.683700 16 C 2.700647 5.945619 5.183150 5.136673 2.701117 17 C 1.578681 5.218404 4.336092 4.775003 2.776760 18 C 2.118198 4.588882 4.440431 4.885391 3.228254 19 C 3.567702 5.538886 5.807086 6.070095 4.287633 20 C 4.129094 6.219688 6.425163 6.318709 4.177229 21 C 3.911597 6.797705 6.447850 6.361731 3.945965 22 H 2.239481 6.064753 4.959148 5.636212 3.763352 23 H 2.787427 5.409491 4.806793 4.415773 1.916623 24 H 3.234669 6.734841 5.632293 5.604443 3.221850 25 H 4.142451 6.413121 6.526398 6.981652 5.184420 26 H 4.173372 5.283069 6.014246 6.224087 4.756578 27 H 5.204321 7.148207 7.500981 7.373958 5.250480 28 H 4.213476 5.706398 6.154146 5.778002 3.754412 29 H 4.330555 7.529417 7.031532 7.163186 4.787846 30 H 4.778747 7.492632 7.175573 6.865390 4.395711 11 12 13 14 15 11 H 0.000000 12 H 4.429929 0.000000 13 H 5.072039 1.773390 0.000000 14 H 2.442409 3.119272 4.118502 0.000000 15 H 3.844945 3.087408 2.447124 4.230410 0.000000 16 C 3.511800 5.346767 5.118557 3.503752 4.642958 17 C 3.221761 4.119693 4.190441 2.245691 4.264232 18 C 4.091509 3.350275 2.951601 2.887947 3.628298 19 C 5.414539 4.411044 3.513748 4.338311 4.395464 20 C 5.524666 5.564730 4.591327 5.048503 4.750222 21 C 5.008974 6.097623 5.505038 4.729578 5.355571 22 H 3.839487 4.633954 4.913762 2.417125 5.278621 23 H 3.109519 5.282804 4.949962 3.742359 3.973734 24 H 3.600610 6.129667 6.102592 3.809334 5.516205 25 H 6.113491 4.952738 4.236681 4.715451 5.414968 26 H 5.999686 4.288606 3.035921 4.954666 4.210218 27 H 6.619327 6.463994 5.356406 6.085656 5.670513 28 H 5.327847 5.496244 4.366829 5.248527 4.089180 29 H 5.605666 6.507165 6.041711 4.959979 6.214975 30 H 5.529633 7.046095 6.371479 5.628241 5.929895 16 17 18 19 20 16 C 0.000000 17 C 1.523300 0.000000 18 C 2.518581 1.538910 0.000000 19 C 3.067570 2.644267 1.471845 0.000000 20 C 2.563566 2.976512 2.438308 1.546723 0.000000 21 C 1.541442 2.498816 2.833570 2.567883 1.539788 22 H 2.177255 1.102625 2.231352 3.141864 3.588446 23 H 1.108817 2.172721 2.874407 3.474153 2.840891 24 H 1.104072 2.176228 3.480342 4.072590 3.517653 25 H 3.595025 3.056174 2.130507 1.109055 2.192119 26 H 4.016494 3.563228 2.145473 1.106708 2.192112 27 H 3.513157 3.985227 3.394335 2.180818 1.104703 28 H 2.824146 3.376657 2.785005 2.175362 1.107255 29 H 2.176173 2.767744 3.189499 2.834236 2.175077 30 H 2.176210 3.460078 3.865653 3.516198 2.174001 21 22 23 24 25 21 C 0.000000 22 H 2.920680 0.000000 23 H 2.183068 3.074063 0.000000 24 H 2.186446 2.427167 1.769905 0.000000 25 H 2.925199 3.170532 4.244608 4.441302 0.000000 26 H 3.517610 4.134202 4.219626 5.072574 1.773326 27 H 2.177329 4.447427 3.831047 4.344969 2.462472 28 H 2.173898 4.216637 2.650816 3.824767 3.088434 29 H 1.106922 2.759887 3.093759 2.505878 2.755663 30 H 1.105579 3.890450 2.505343 2.506323 3.894888 26 27 28 29 30 26 H 0.000000 27 H 2.569970 0.000000 28 H 2.449771 1.771689 0.000000 29 H 3.868767 2.504421 3.087294 0.000000 30 H 4.344286 2.485455 2.500987 1.769737 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7466239 0.7054030 0.5965012 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.5681993905 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_bis_cyclohexane\bis_cyclohexene_IRC_attempt1.chk" B after Tr= 0.000013 -0.000021 0.000158 Rot= 1.000000 -0.000011 0.000022 -0.000032 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.574010374709E-02 A.U. after 11 cycles NFock= 10 Conv=0.45D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.04D-03 Max=6.87D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.51D-04 Max=1.32D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.42D-04 Max=2.15D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.06D-05 Max=5.28D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.11D-06 Max=8.60D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.01D-06 Max=1.22D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 88 RMS=1.91D-07 Max=1.84D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 29 RMS=2.81D-08 Max=2.45D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.04D-09 Max=2.43D-08 NDo= 93 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 0.000176176 -0.000167116 0.000167310 2 6 0.000190852 -0.000150304 0.000274856 3 6 0.000072926 -0.000174296 -0.000102475 4 6 -0.000089633 0.000100817 -0.000322536 5 6 -0.000046107 0.000060175 -0.000169170 6 6 0.000013966 0.000048247 -0.000024850 7 1 0.000002503 -0.000011255 -0.000008654 8 1 -0.000006993 0.000013095 0.000027466 9 1 0.000026242 -0.000022484 0.000052346 10 1 0.000031285 -0.000029872 0.000010584 11 1 0.000014211 -0.000007166 0.000032041 12 1 -0.000021112 0.000036955 -0.000034571 13 1 -0.000013061 -0.000013558 -0.000053122 14 1 -0.000007489 0.000020747 0.000003266 15 1 0.000018819 -0.000041309 -0.000008298 16 6 0.000123382 0.000172779 -0.000276864 17 6 0.000002786 -0.000001870 -0.000128409 18 6 -0.000051326 0.000018967 -0.000005591 19 6 -0.000146384 -0.000046618 0.000294250 20 6 -0.000244685 0.000115272 0.000290833 21 6 -0.000004831 0.000033951 -0.000066226 22 1 -0.000005708 -0.000008451 -0.000022548 23 1 0.000004453 0.000042560 -0.000003985 24 1 0.000027170 0.000024940 -0.000049168 25 1 0.000001485 -0.000026233 0.000022241 26 1 -0.000023743 -0.000004280 0.000040977 27 1 -0.000016935 -0.000012692 0.000050007 28 1 -0.000043412 0.000035673 0.000040020 29 1 0.000008973 -0.000021499 -0.000021608 30 1 0.000006188 0.000014825 -0.000008122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000322536 RMS 0.000098776 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 45 Maximum DWI gradient std dev = 0.027481598 at pt 96 Point Number: 81 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17519 NET REACTION COORDINATE UP TO THIS POINT = 14.18866 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.394172 -1.523368 -0.595913 2 6 0 2.768056 -0.839184 -0.742405 3 6 0 2.676285 0.698190 -0.761931 4 6 0 1.988638 1.273415 0.498177 5 6 0 0.754543 0.503825 0.721729 6 6 0 0.720775 -1.034120 0.681838 7 1 0 3.688642 1.129608 -0.859783 8 1 0 3.425667 -1.157145 0.089352 9 1 0 3.254795 -1.188007 -1.672031 10 1 0 0.760978 -1.288762 -1.475580 11 1 0 1.511162 -2.620927 -0.583351 12 1 0 2.662000 1.186082 1.375316 13 1 0 1.786224 2.353317 0.367614 14 1 0 1.137734 -1.532899 1.570551 15 1 0 2.110447 1.019748 -1.657698 16 6 0 -1.730140 -1.267676 -0.427604 17 6 0 -0.848681 -0.880721 0.753086 18 6 0 -0.581670 0.634867 0.753743 19 6 0 -1.647530 1.632424 0.566427 20 6 0 -2.533727 1.160409 -0.610074 21 6 0 -2.943526 -0.318806 -0.487257 22 1 0 -1.260840 -1.269845 1.698740 23 1 0 -1.155272 -1.203674 -1.373553 24 1 0 -2.065524 -2.315944 -0.340647 25 1 0 -2.255734 1.727827 1.488966 26 1 0 -1.237624 2.639191 0.358680 27 1 0 -3.436783 1.793934 -0.669719 28 1 0 -1.982463 1.310354 -1.558568 29 1 0 -3.562318 -0.455523 0.420313 30 1 0 -3.585833 -0.594718 -1.343789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541793 0.000000 3 C 2.570350 1.540234 0.000000 4 C 3.061441 2.570917 1.546485 0.000000 5 C 2.500963 2.828709 2.435594 1.471474 0.000000 6 C 1.524951 2.501566 2.984860 2.639304 1.538833 7 H 3.517457 2.176556 1.104791 2.180539 3.391418 8 H 2.175013 1.106965 2.174517 2.853036 3.208368 9 H 2.175412 1.105801 2.172716 3.517323 3.852745 10 H 1.108959 2.183581 2.850557 3.459424 2.835767 11 H 1.103847 2.186250 3.522207 4.069839 3.469838 12 H 3.582493 2.932182 2.192274 1.109242 2.128625 13 H 4.013823 3.519687 2.192607 1.106438 2.147180 14 H 2.181609 2.913582 3.575664 3.122407 2.239549 15 H 2.847434 2.173900 1.107236 2.174162 2.786813 16 C 3.139272 4.529512 4.836630 4.598209 3.260803 17 C 2.695029 3.913950 4.148930 3.571507 2.118556 18 C 3.222344 3.953726 3.593821 2.660741 1.343005 19 C 4.534535 5.226785 4.618734 3.654485 2.658534 20 C 4.757231 5.667873 5.232680 4.657550 3.607980 21 C 4.503154 5.740911 5.717692 5.275650 3.976692 22 H 3.518352 4.730398 5.042720 4.297515 2.856961 23 H 2.684510 3.990452 4.321111 4.418542 3.309555 24 H 3.558487 5.070081 5.634469 5.479357 4.127047 25 H 5.314019 6.066880 5.518288 4.382105 3.338952 26 H 5.016423 5.418206 4.510204 3.506218 2.942842 27 H 5.860722 6.740817 6.211180 5.574056 4.600839 28 H 4.512023 5.277695 4.765848 4.472271 3.652594 29 H 5.171054 6.447693 6.453598 5.814499 4.432436 30 H 5.120758 6.386966 6.420615 6.160965 4.930722 6 7 8 9 10 6 C 0.000000 7 H 3.983284 0.000000 8 H 2.771753 2.489830 0.000000 9 H 3.462029 2.493855 1.769921 0.000000 10 H 2.172766 3.846938 3.093041 2.503571 0.000000 11 H 2.177928 4.345612 2.502102 2.505742 1.770173 12 H 3.029614 2.460254 2.779857 3.908200 4.226860 13 H 3.564919 2.573550 3.884398 4.342560 4.208709 14 H 1.101111 4.416175 2.751324 3.887832 3.079036 15 H 3.409251 1.771846 3.085588 2.486749 2.680196 16 C 2.700444 5.941124 5.182838 5.138534 2.702660 17 C 1.578543 5.218243 4.334397 4.776414 2.779290 18 C 2.118266 4.591710 4.439761 4.891392 3.236191 19 C 3.568282 5.546316 5.809184 6.082624 4.301631 20 C 4.132405 6.227454 6.432311 6.336387 4.195548 21 C 3.912232 6.798700 6.449954 6.370117 3.954864 22 H 2.239744 6.066365 4.956428 5.635580 3.763565 23 H 2.787998 5.401080 4.809081 4.420184 1.920850 24 H 3.232956 6.726942 5.628578 5.599162 3.214388 25 H 4.139977 6.419509 6.523826 6.989987 5.195083 26 H 4.175281 5.294486 6.019219 6.241239 4.773650 27 H 5.206715 7.158850 7.508547 7.394175 5.270069 28 H 4.221786 5.716852 6.168636 5.803754 3.780048 29 H 4.329902 7.531779 7.030913 7.168505 4.793703 30 H 4.779447 7.491699 7.178534 6.874150 4.403843 11 12 13 14 15 11 H 0.000000 12 H 4.433297 0.000000 13 H 5.071794 1.773382 0.000000 14 H 2.441832 3.123197 4.119499 0.000000 15 H 3.842900 3.087241 2.446511 4.228921 0.000000 16 C 3.515904 5.344375 5.109675 3.505377 4.636330 17 C 3.222302 4.121131 4.189309 2.244867 4.263813 18 C 4.094870 3.348371 2.951117 2.884915 3.634650 19 C 5.421283 4.407444 3.514239 4.334192 4.409591 20 C 5.537178 5.562195 4.587034 5.048629 4.762947 21 C 5.015300 6.095555 5.499235 4.729194 5.357640 22 H 3.836321 4.639488 4.917702 2.416358 5.279536 23 H 3.121361 5.276247 4.933178 3.746200 3.960968 24 H 3.597860 6.128474 6.094226 3.811390 5.504562 25 H 6.115199 4.948789 4.241002 4.706868 5.428297 26 H 6.009333 4.283940 3.037344 4.951494 4.230598 27 H 6.631788 6.461176 5.354322 6.083817 5.687462 28 H 5.348966 5.494921 4.359008 5.254627 4.104411 29 H 5.606827 6.507613 6.041461 4.957244 6.218908 30 H 5.537431 7.042741 6.362296 5.629000 5.928967 16 17 18 19 20 16 C 0.000000 17 C 1.523396 0.000000 18 C 2.516791 1.538929 0.000000 19 C 3.066839 2.643653 1.471823 0.000000 20 C 2.564107 2.977213 2.438589 1.546706 0.000000 21 C 1.541499 2.498515 2.833361 2.568493 1.539836 22 H 2.177519 1.102522 2.232088 3.139239 3.585665 23 H 1.108778 2.172761 2.869606 3.471209 2.841114 24 H 1.104042 2.176424 3.479482 4.072727 3.518072 25 H 3.594792 3.053824 2.130165 1.109095 2.192079 26 H 4.015524 3.563232 2.145616 1.106690 2.192069 27 H 3.513504 3.984524 3.394311 2.180727 1.104727 28 H 2.826480 3.380831 2.786626 2.175205 1.107257 29 H 2.176105 2.766832 3.191298 2.836774 2.175070 30 H 2.176204 3.459868 3.864779 3.516548 2.173876 21 22 23 24 25 21 C 0.000000 22 H 2.917960 0.000000 23 H 2.183200 3.074819 0.000000 24 H 2.186536 2.429185 1.769915 0.000000 25 H 2.926982 3.165415 4.242491 4.442493 0.000000 26 H 3.517878 4.132416 4.216045 5.072262 1.773324 27 H 2.177216 4.441966 3.832275 4.345082 2.461537 28 H 2.173825 4.217609 2.653076 3.826261 3.088110 29 H 1.106923 2.755775 3.093793 2.506116 2.759745 30 H 1.105591 3.888235 2.505861 2.506044 3.897163 26 27 28 29 30 26 H 0.000000 27 H 2.570674 0.000000 28 H 2.448762 1.771708 0.000000 29 H 3.871080 2.502796 3.087108 0.000000 30 H 4.344037 2.486412 2.499245 1.769742 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7486847 0.7046135 0.5956362 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.5155040902 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_bis_cyclohexane\bis_cyclohexene_IRC_attempt1.chk" B after Tr= 0.000012 -0.000020 0.000165 Rot= 1.000000 -0.000010 0.000021 -0.000031 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.568875013914E-02 A.U. after 11 cycles NFock= 10 Conv=0.44D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.04D-03 Max=6.87D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.51D-04 Max=1.32D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.42D-04 Max=2.13D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.06D-05 Max=5.28D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.11D-06 Max=8.62D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.01D-06 Max=1.22D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 88 RMS=1.90D-07 Max=1.84D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 29 RMS=2.81D-08 Max=2.45D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.04D-09 Max=2.43D-08 NDo= 93 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 0.000148190 -0.000136885 0.000138340 2 6 0.000162303 -0.000122227 0.000232924 3 6 0.000065454 -0.000146313 -0.000079449 4 6 -0.000072218 0.000082229 -0.000268747 5 6 -0.000038035 0.000049701 -0.000143589 6 6 0.000011961 0.000039378 -0.000025702 7 1 0.000002230 -0.000009658 -0.000006394 8 1 -0.000007712 0.000012079 0.000020776 9 1 0.000020942 -0.000017063 0.000046658 10 1 0.000027424 -0.000024945 0.000010115 11 1 0.000011457 -0.000004683 0.000026542 12 1 -0.000019267 0.000030857 -0.000031276 13 1 -0.000010000 -0.000014634 -0.000044042 14 1 -0.000006783 0.000017686 0.000001263 15 1 0.000017584 -0.000035175 -0.000004309 16 6 0.000098295 0.000145579 -0.000230754 17 6 0.000001904 -0.000001344 -0.000111538 18 6 -0.000042964 0.000017281 -0.000009621 19 6 -0.000118751 -0.000039754 0.000239758 20 6 -0.000210106 0.000091606 0.000244370 21 6 -0.000007845 0.000029329 -0.000048670 22 1 -0.000004396 -0.000006679 -0.000019661 23 1 0.000001261 0.000035515 -0.000000814 24 1 0.000023020 0.000023900 -0.000041041 25 1 0.000002839 -0.000021558 0.000016775 26 1 -0.000019422 -0.000004622 0.000033433 27 1 -0.000011931 -0.000013518 0.000042347 28 1 -0.000039152 0.000028583 0.000036781 29 1 0.000009186 -0.000017323 -0.000019232 30 1 0.000004532 0.000012656 -0.000005242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000268747 RMS 0.000082463 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000015 at pt 15 Maximum DWI gradient std dev = 0.032808292 at pt 96 Point Number: 82 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17519 NET REACTION COORDINATE UP TO THIS POINT = 14.36386 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.398569 -1.527343 -0.592038 2 6 0 2.772641 -0.842930 -0.735602 3 6 0 2.678432 0.694117 -0.764277 4 6 0 1.986394 1.275761 0.490513 5 6 0 0.753473 0.505213 0.717536 6 6 0 0.720980 -1.032893 0.681208 7 1 0 3.690339 1.126670 -0.861826 8 1 0 3.426463 -1.155310 0.101233 9 1 0 3.264457 -1.196429 -1.660747 10 1 0 0.768734 -1.296593 -1.475020 11 1 0 1.515914 -2.624800 -0.574504 12 1 0 2.658278 1.196225 1.369545 13 1 0 1.781564 2.354275 0.352121 14 1 0 1.136177 -1.527862 1.573116 15 1 0 2.114615 1.009463 -1.663525 16 6 0 -1.727352 -1.263438 -0.434215 17 6 0 -0.848558 -0.880669 0.749940 18 6 0 -0.582748 0.635148 0.753433 19 6 0 -1.651021 1.631412 0.573290 20 6 0 -2.539800 1.163264 -0.602787 21 6 0 -2.943931 -0.318249 -0.488588 22 1 0 -1.262831 -1.272570 1.693409 23 1 0 -1.151766 -1.191232 -1.379081 24 1 0 -2.059158 -2.313376 -0.354362 25 1 0 -2.256732 1.721147 1.498084 26 1 0 -1.243865 2.640019 0.369171 27 1 0 -3.445471 1.793746 -0.655022 28 1 0 -1.992588 1.321464 -1.552289 29 1 0 -3.562374 -0.462510 0.418053 30 1 0 -3.585133 -0.591402 -1.346844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541786 0.000000 3 C 2.569553 1.540199 0.000000 4 C 3.061837 2.571069 1.546521 0.000000 5 C 2.502482 2.829512 2.436580 1.471523 0.000000 6 C 1.524717 2.500550 2.983892 2.639606 1.538877 7 H 3.516928 2.176563 1.104796 2.180477 3.392017 8 H 2.175175 1.106959 2.174636 2.852270 3.206562 9 H 2.175587 1.105774 2.172843 3.517540 3.854459 10 H 1.108871 2.183619 2.848689 3.458760 2.837964 11 H 1.103852 2.186407 3.521743 4.070625 3.470974 12 H 3.585038 2.933066 2.192194 1.109256 2.128590 13 H 4.013113 3.519587 2.192451 1.106481 2.146981 14 H 2.180996 2.911585 3.574794 3.123332 2.238721 15 H 2.845381 2.173798 1.107239 2.174221 2.788625 16 C 3.141009 4.529635 4.832380 4.592882 3.257169 17 C 2.696048 3.914249 4.148791 3.571337 2.118542 18 C 3.226807 3.957345 3.597530 2.660828 1.343004 19 C 4.542656 5.234917 4.627286 3.655698 2.659083 20 C 4.769720 5.680183 5.241767 4.657724 3.608591 21 C 4.508871 5.745912 5.719428 5.273292 3.975376 22 H 3.517276 4.729664 5.043970 4.300979 2.859777 23 H 2.690096 3.992036 4.313113 4.407890 3.302070 24 H 3.553902 5.064962 5.626527 5.473775 4.123627 25 H 5.318132 6.071116 5.525298 4.383799 3.339025 26 H 5.027254 5.429897 4.522793 3.508632 2.944166 27 H 5.873528 6.754515 6.222806 5.575457 4.601670 28 H 4.531857 5.297073 4.778384 4.472967 3.655027 29 H 5.173501 6.450431 6.456265 5.815124 4.433138 30 H 5.126695 6.392040 6.420607 6.156630 4.928258 6 7 8 9 10 6 C 0.000000 7 H 3.982683 0.000000 8 H 2.769657 2.490893 0.000000 9 H 3.461325 2.493279 1.769890 0.000000 10 H 2.172818 3.844995 3.093228 2.504628 0.000000 11 H 2.177820 4.345596 2.503242 2.505507 1.770124 12 H 3.032474 2.459472 2.780007 3.908313 4.228010 13 H 3.564553 2.573734 3.884047 4.342592 4.206317 14 H 1.101311 4.415793 2.747844 3.885524 3.078902 15 H 3.407522 1.771825 3.085702 2.487590 2.676719 16 C 2.700305 5.936905 5.182683 5.140722 2.704593 17 C 1.578400 5.218121 4.332673 4.777867 2.781920 18 C 2.118321 4.594555 4.439018 4.897339 3.244092 19 C 3.568831 5.553778 5.811154 6.095042 4.315554 20 C 4.135750 6.235629 6.439544 6.354276 4.214034 21 C 3.912890 6.800047 6.452169 6.378812 3.964100 22 H 2.239978 6.067906 4.953610 5.634935 3.763878 23 H 2.788734 5.393163 4.811736 4.425200 1.925780 24 H 3.231286 6.719238 5.625009 5.594202 3.207289 25 H 4.137486 6.425748 6.521036 6.998142 5.205723 26 H 4.177112 5.305841 6.023976 6.258104 4.790460 27 H 5.209099 7.169906 7.516139 7.414565 5.289813 28 H 4.230243 5.728031 6.183418 5.829929 3.805929 29 H 4.329169 7.534284 7.030234 7.173958 4.799784 30 H 4.780221 7.491295 7.181741 6.883420 4.412469 11 12 13 14 15 11 H 0.000000 12 H 4.436727 0.000000 13 H 5.071527 1.773374 0.000000 14 H 2.441259 3.127120 4.120478 0.000000 15 H 3.840869 3.087064 2.445868 4.227435 0.000000 16 C 3.520193 5.342026 5.100849 3.507007 4.630118 17 C 3.222867 4.122535 4.188157 2.244026 4.263544 18 C 4.098178 3.346439 2.950664 2.881874 3.641094 19 C 5.427914 4.403801 3.514837 4.330028 4.423820 20 C 5.549688 5.559783 4.583071 5.048715 4.776233 21 C 5.021730 6.093523 5.493585 4.728749 5.360241 22 H 3.833194 4.644883 4.921524 2.415551 5.280514 23 H 3.133525 5.269851 4.916514 3.750130 3.948825 24 H 3.595357 6.127263 6.085822 3.813446 5.493228 25 H 6.116840 4.944632 4.245223 4.698247 5.441594 26 H 6.018739 4.279253 3.038941 4.948264 4.250877 27 H 6.644199 6.458456 5.352609 6.081874 5.704975 28 H 5.370163 5.493938 4.351747 5.260798 4.120538 29 H 5.608001 6.507937 6.041216 4.954345 6.223173 30 H 5.545439 7.039500 6.353340 5.629733 5.928759 16 17 18 19 20 16 C 0.000000 17 C 1.523488 0.000000 18 C 2.515006 1.538950 0.000000 19 C 3.066113 2.643048 1.471801 0.000000 20 C 2.564638 2.977890 2.438911 1.546689 0.000000 21 C 1.541559 2.498170 2.833154 2.569120 1.539885 22 H 2.177762 1.102426 2.232814 3.136634 3.582799 23 H 1.108731 2.172813 2.864797 3.468189 2.841289 24 H 1.104012 2.176623 3.478619 4.072894 3.518488 25 H 3.594687 3.051577 2.129817 1.109136 2.192035 26 H 4.014494 3.563214 2.145749 1.106674 2.192020 27 H 3.513839 3.983763 3.394301 2.180632 1.104752 28 H 2.828808 3.385034 2.788374 2.175046 1.107259 29 H 2.176041 2.765828 3.193040 2.839345 2.175067 30 H 2.176206 3.459627 3.863923 3.516904 2.173752 21 22 23 24 25 21 C 0.000000 22 H 2.915121 0.000000 23 H 2.183331 3.075572 0.000000 24 H 2.186635 2.431209 1.769920 0.000000 25 H 2.928864 3.160433 4.240399 4.443869 0.000000 26 H 3.518141 4.130656 4.212286 5.071915 1.773322 27 H 2.177100 4.436366 3.833463 4.345194 2.460536 28 H 2.173746 4.218544 2.655301 3.827731 3.087766 29 H 1.106924 2.751477 3.093826 2.506390 2.763969 30 H 1.105603 3.885899 2.506413 2.505756 3.899507 26 27 28 29 30 26 H 0.000000 27 H 2.571423 0.000000 28 H 2.447689 1.771725 0.000000 29 H 3.873442 2.501169 3.086915 0.000000 30 H 4.343768 2.487379 2.497492 1.769744 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7508800 0.7037793 0.5947410 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.4606705572 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_bis_cyclohexane\bis_cyclohexene_IRC_attempt1.chk" B after Tr= 0.000012 -0.000018 0.000174 Rot= 1.000000 -0.000010 0.000021 -0.000031 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.564669734518E-02 A.U. after 11 cycles NFock= 10 Conv=0.40D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.04D-03 Max=6.87D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.51D-04 Max=1.32D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.42D-04 Max=2.12D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.06D-05 Max=5.28D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.11D-06 Max=8.65D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.01D-06 Max=1.22D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 88 RMS=1.90D-07 Max=1.84D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 29 RMS=2.81D-08 Max=2.46D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.04D-09 Max=2.43D-08 NDo= 93 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 0.000119594 -0.000106941 0.000109314 2 6 0.000133256 -0.000095266 0.000190040 3 6 0.000057390 -0.000118396 -0.000057283 4 6 -0.000054801 0.000064312 -0.000215196 5 6 -0.000030097 0.000039690 -0.000117670 6 6 0.000010122 0.000030874 -0.000025743 7 1 0.000001908 -0.000008049 -0.000004202 8 1 -0.000008386 0.000010922 0.000014053 9 1 0.000015540 -0.000011810 0.000040818 10 1 0.000023404 -0.000019994 0.000009602 11 1 0.000008631 -0.000002320 0.000021024 12 1 -0.000017392 0.000024806 -0.000027976 13 1 -0.000006925 -0.000015596 -0.000035002 14 1 -0.000006000 0.000014657 -0.000000635 15 1 0.000016261 -0.000029026 -0.000000437 16 6 0.000074189 0.000117799 -0.000184727 17 6 0.000001093 -0.000000757 -0.000093639 18 6 -0.000034942 0.000015797 -0.000012556 19 6 -0.000092390 -0.000032767 0.000186857 20 6 -0.000174401 0.000068860 0.000197232 21 6 -0.000009837 0.000024342 -0.000032645 22 1 -0.000003121 -0.000004938 -0.000016654 23 1 -0.000001697 0.000028409 0.000002309 24 1 0.000018917 0.000022715 -0.000032928 25 1 0.000003968 -0.000017065 0.000011419 26 1 -0.000015289 -0.000004830 0.000026190 27 1 -0.000006778 -0.000014222 0.000034530 28 1 -0.000034626 0.000021596 0.000033540 29 1 0.000009321 -0.000013214 -0.000017010 30 1 0.000003089 0.000010413 -0.000002625 ------------------------------------------------------------------- Cartesian Forces: Max 0.000215196 RMS 0.000066248 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 11 Maximum DWI gradient std dev = 0.040634401 at pt 72 Point Number: 83 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17519 NET REACTION COORDINATE UP TO THIS POINT = 14.53905 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.403009 -1.531222 -0.588270 2 6 0 2.777323 -0.846642 -0.728673 3 6 0 2.680840 0.690034 -0.766410 4 6 0 1.984217 1.278050 0.482906 5 6 0 0.752422 0.506593 0.713240 6 6 0 0.721166 -1.031664 0.680424 7 1 0 3.692353 1.123639 -0.863433 8 1 0 3.427194 -1.153525 0.113250 9 1 0 3.274294 -1.204749 -1.649246 10 1 0 0.776671 -1.304210 -1.474581 11 1 0 1.520616 -2.628566 -0.565860 12 1 0 2.654465 1.206319 1.363875 13 1 0 1.777021 2.355118 0.336657 14 1 0 1.134570 -1.522857 1.575498 15 1 0 2.119274 0.999259 -1.669189 16 6 0 -1.724728 -1.259177 -0.440793 17 6 0 -0.848439 -0.880583 0.746667 18 6 0 -0.583797 0.635454 0.752939 19 6 0 -1.654431 1.630419 0.579953 20 6 0 -2.546091 1.166001 -0.595400 21 6 0 -2.944521 -0.317733 -0.489663 22 1 0 -1.264753 -1.275200 1.687999 23 1 0 -1.148636 -1.178746 -1.384618 24 1 0 -2.052905 -2.310736 -0.368000 25 1 0 -2.257437 1.714721 1.507075 26 1 0 -1.249975 2.640769 0.379196 27 1 0 -3.454369 1.793355 -0.640046 28 1 0 -2.003218 1.332394 -1.545995 29 1 0 -3.562373 -0.469492 0.416157 30 1 0 -3.584830 -0.588161 -1.349462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541785 0.000000 3 C 2.568767 1.540164 0.000000 4 C 3.062226 2.571236 1.546556 0.000000 5 C 2.503973 2.830297 2.437583 1.471570 0.000000 6 C 1.524484 2.499513 2.982933 2.639903 1.538924 7 H 3.516404 2.176568 1.104801 2.180413 3.392615 8 H 2.175342 1.106952 2.174754 2.851558 3.204744 9 H 2.175767 1.105747 2.172968 3.517764 3.856147 10 H 1.108775 2.183657 2.846819 3.458033 2.840098 11 H 1.103856 2.186566 3.521285 4.071423 3.472094 12 H 3.587638 2.934024 2.192113 1.109272 2.128547 13 H 4.012358 3.519488 2.192293 1.106524 2.146780 14 H 2.180372 2.909485 3.573845 3.124217 2.237899 15 H 2.843370 2.173695 1.107243 2.174276 2.790515 16 C 3.143008 4.530069 4.828507 4.587703 3.253615 17 C 2.697111 3.914579 4.148740 3.571163 2.118521 18 C 3.231211 3.960923 3.601285 2.660930 1.343005 19 C 4.550677 5.242974 4.635902 3.656958 2.659642 20 C 4.782306 5.692735 5.251342 4.658218 3.609369 21 C 4.514787 5.751206 5.721614 5.271136 3.974151 22 H 3.516234 4.728883 5.045192 4.304316 2.862505 23 H 2.696164 3.994209 4.305741 4.397529 3.294753 24 H 3.549578 5.060115 5.618869 5.468252 4.120228 25 H 5.322169 6.075191 5.532205 4.385343 3.339012 26 H 5.037839 5.441372 4.535315 3.511091 2.945486 27 H 5.886392 6.768413 6.234908 5.577166 4.602633 28 H 4.551913 5.316934 4.791741 4.474264 3.657820 29 H 5.176018 6.453264 6.459154 5.815756 4.433786 30 H 5.132964 6.397592 6.421242 6.152610 4.925950 6 7 8 9 10 6 C 0.000000 7 H 3.982057 0.000000 8 H 2.767512 2.491926 0.000000 9 H 3.460604 2.492723 1.769858 0.000000 10 H 2.172880 3.843067 3.093410 2.505698 0.000000 11 H 2.177714 4.345577 2.504392 2.505268 1.770069 12 H 3.035345 2.458648 2.780294 3.908496 4.229150 13 H 3.564169 2.573956 3.883755 4.342613 4.203804 14 H 1.101513 4.415266 2.744211 3.883115 3.078779 15 H 3.405882 1.771804 3.085809 2.488397 2.673280 16 C 2.700239 5.933061 5.182705 5.143301 2.706981 17 C 1.578250 5.218057 4.330906 4.779373 2.784670 18 C 2.118365 4.597439 4.438209 4.903234 3.251925 19 C 3.569348 5.561321 5.813009 6.107359 4.329367 20 C 4.139134 6.244343 6.446900 6.372435 4.232688 21 C 3.913575 6.801865 6.454518 6.387886 3.973723 22 H 2.240177 6.069360 4.950657 5.634280 3.764328 23 H 2.789658 5.385888 4.814817 4.430915 1.931486 24 H 3.229658 6.711809 5.621586 5.589620 3.200643 25 H 4.134980 6.431849 6.518022 7.006120 5.216323 26 H 4.178863 5.317181 6.028540 6.274679 4.806937 27 H 5.211475 7.181508 7.523793 7.435188 5.309714 28 H 4.238866 5.740122 6.198569 5.856611 3.832044 29 H 4.328346 7.537007 7.029488 7.179590 4.806136 30 H 4.781081 7.491587 7.185238 6.893303 4.421659 11 12 13 14 15 11 H 0.000000 12 H 4.440252 0.000000 13 H 5.071232 1.773366 0.000000 14 H 2.440704 3.131017 4.121427 0.000000 15 H 3.838859 3.086872 2.445181 4.225956 0.000000 16 C 3.524646 5.339741 5.092132 3.508639 4.624483 17 C 3.223444 4.123887 4.186993 2.243168 4.263506 18 C 4.101416 3.344469 2.950255 2.878836 3.647691 19 C 5.434406 4.400112 3.515572 4.325828 4.438227 20 C 5.562168 5.557533 4.579523 5.048765 4.790246 21 C 5.028241 6.091551 5.488160 4.728235 5.363560 22 H 3.830112 4.650082 4.925213 2.414693 5.281620 23 H 3.145989 5.263680 4.900046 3.754161 3.937502 24 H 3.593079 6.126043 6.077423 3.815487 5.482357 25 H 6.118405 4.940219 4.249334 4.689595 5.454919 26 H 6.027868 4.274563 3.040742 4.944995 4.271098 27 H 6.656528 6.455863 5.351352 6.079824 5.723218 28 H 5.391407 5.493383 4.345176 5.267057 4.137765 29 H 5.609165 6.508117 6.041016 4.951255 6.227922 30 H 5.553635 7.036417 6.344709 5.630434 5.929497 16 17 18 19 20 16 C 0.000000 17 C 1.523574 0.000000 18 C 2.513234 1.538974 0.000000 19 C 3.065393 2.642452 1.471780 0.000000 20 C 2.565157 2.978536 2.439282 1.546673 0.000000 21 C 1.541622 2.497774 2.832956 2.569769 1.539933 22 H 2.177978 1.102336 2.233525 3.134045 3.579833 23 H 1.108674 2.172877 2.859985 3.465080 2.841406 24 H 1.103981 2.176823 3.477760 4.073095 3.518898 25 H 3.594723 3.049442 2.129462 1.109179 2.191989 26 H 4.013397 3.563171 2.145872 1.106660 2.191962 27 H 3.514159 3.982938 3.394308 2.180533 1.104778 28 H 2.831125 3.389260 2.790265 2.174886 1.107262 29 H 2.175984 2.764719 3.194721 2.841954 2.175067 30 H 2.176217 3.459350 3.863097 3.517269 2.173631 21 22 23 24 25 21 C 0.000000 22 H 2.912143 0.000000 23 H 2.183459 3.076323 0.000000 24 H 2.186742 2.433239 1.769919 0.000000 25 H 2.930856 3.155595 4.238334 4.445451 0.000000 26 H 3.518401 4.128922 4.208326 5.071529 1.773318 27 H 2.176983 4.430603 3.834603 4.345304 2.459463 28 H 2.173662 4.219431 2.657476 3.829169 3.087400 29 H 1.106925 2.746963 3.093859 2.506706 2.768347 30 H 1.105613 3.883420 2.507004 2.505459 3.901927 26 27 28 29 30 26 H 0.000000 27 H 2.572221 0.000000 28 H 2.446546 1.771742 0.000000 29 H 3.875859 2.499542 3.086713 0.000000 30 H 4.343478 2.488355 2.495726 1.769745 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7532372 0.7028903 0.5938052 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.4030317785 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_bis_cyclohexane\bis_cyclohexene_IRC_attempt1.chk" B after Tr= 0.000012 -0.000017 0.000185 Rot= 1.000000 -0.000009 0.000020 -0.000030 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.561389661283E-02 A.U. after 10 cycles NFock= 9 Conv=0.96D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.04D-03 Max=6.87D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.50D-04 Max=1.32D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.42D-04 Max=2.10D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.06D-05 Max=5.27D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.11D-06 Max=8.67D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.01D-06 Max=1.22D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 88 RMS=1.90D-07 Max=1.84D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 29 RMS=2.81D-08 Max=2.47D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.03D-09 Max=2.42D-08 NDo= 93 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 0.000090563 -0.000077518 0.000080525 2 6 0.000103649 -0.000069382 0.000146225 3 6 0.000048202 -0.000090444 -0.000036307 4 6 -0.000037519 0.000047112 -0.000162074 5 6 -0.000022304 0.000030043 -0.000091279 6 6 0.000008469 0.000022654 -0.000024771 7 1 0.000001458 -0.000006391 -0.000002145 8 1 -0.000009007 0.000009662 0.000007303 9 1 0.000010020 -0.000006734 0.000034839 10 1 0.000019222 -0.000015069 0.000009050 11 1 0.000005781 -0.000000122 0.000015531 12 1 -0.000015481 0.000018817 -0.000024709 13 1 -0.000003854 -0.000016440 -0.000026018 14 1 -0.000005144 0.000011654 -0.000002388 15 1 0.000014770 -0.000022893 0.000003312 16 6 0.000051214 0.000089581 -0.000138994 17 6 0.000000356 -0.000000202 -0.000074671 18 6 -0.000027293 0.000014393 -0.000014223 19 6 -0.000067258 -0.000025715 0.000135694 20 6 -0.000137388 0.000047258 0.000149430 21 6 -0.000010584 0.000019121 -0.000018380 22 1 -0.000001904 -0.000003258 -0.000013519 23 1 -0.000004392 0.000021266 0.000005369 24 1 0.000014862 0.000021382 -0.000024865 25 1 0.000004868 -0.000012759 0.000006182 26 1 -0.000011326 -0.000004884 0.000019274 27 1 -0.000001428 -0.000014798 0.000026564 28 1 -0.000029816 0.000014739 0.000030316 29 1 0.000009383 -0.000009178 -0.000014961 30 1 0.000001882 0.000008106 -0.000000310 ------------------------------------------------------------------- Cartesian Forces: Max 0.000162074 RMS 0.000050185 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 9 Maximum DWI gradient std dev = 0.052948375 at pt 192 Point Number: 84 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17519 NET REACTION COORDINATE UP TO THIS POINT = 14.71423 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.407483 -1.534959 -0.584678 2 6 0 2.782133 -0.850333 -0.721594 3 6 0 2.683624 0.685936 -0.768240 4 6 0 1.982142 1.280272 0.475397 5 6 0 0.751397 0.507975 0.708806 6 6 0 0.721330 -1.030423 0.679434 7 1 0 3.694832 1.120462 -0.864401 8 1 0 3.427837 -1.151876 0.125441 9 1 0 3.284357 -1.212965 -1.637500 10 1 0 0.784818 -1.311476 -1.474334 11 1 0 1.525199 -2.632188 -0.557555 12 1 0 2.650536 1.216338 1.358395 13 1 0 1.772663 2.355843 0.321255 14 1 0 1.132918 -1.517894 1.577627 15 1 0 2.124643 0.989200 -1.674642 16 6 0 -1.722325 -1.254914 -0.447312 17 6 0 -0.848323 -0.880448 0.743239 18 6 0 -0.584811 0.635801 0.752199 19 6 0 -1.657754 1.629463 0.586350 20 6 0 -2.552675 1.168583 -0.587899 21 6 0 -2.945364 -0.317295 -0.490393 22 1 0 -1.266575 -1.277684 1.682514 23 1 0 -1.145995 -1.166241 -1.390174 24 1 0 -2.046804 -2.308046 -0.381503 25 1 0 -2.257786 1.708630 1.515903 26 1 0 -1.255944 2.641448 0.388605 27 1 0 -3.463548 1.792722 -0.624733 28 1 0 -2.014498 1.343074 -1.539714 29 1 0 -3.562311 -0.476480 0.414770 30 1 0 -3.585057 -0.585061 -1.351493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541791 0.000000 3 C 2.567996 1.540131 0.000000 4 C 3.062600 2.571430 1.546591 0.000000 5 C 2.505420 2.831065 2.438614 1.471617 0.000000 6 C 1.524252 2.498444 2.981988 2.640188 1.538972 7 H 3.515888 2.176568 1.104808 2.180345 3.393218 8 H 2.175511 1.106946 2.174872 2.850938 3.202928 9 H 2.175953 1.105720 2.173090 3.518001 3.857807 10 H 1.108668 2.183698 2.844941 3.457195 2.842115 11 H 1.103859 2.186732 3.520836 4.072240 3.473192 12 H 3.590312 2.935098 2.192030 1.109289 2.128490 13 H 4.011534 3.519393 2.192131 1.106568 2.146577 14 H 2.179734 2.907226 3.572765 3.125032 2.237086 15 H 2.841428 2.173586 1.107246 2.174327 2.792527 16 C 3.145313 4.530900 4.825172 4.582755 3.250183 17 C 2.698223 3.914952 4.148828 3.570992 2.118492 18 C 3.235533 3.964463 3.605124 2.661055 1.343010 19 C 4.558569 5.250972 4.644645 3.658291 2.660215 20 C 4.794998 5.705618 5.261588 4.659146 3.610366 21 C 4.520937 5.756892 5.724437 5.269278 3.973058 22 H 3.515244 4.728043 5.046392 4.307486 2.865117 23 H 2.702781 3.997122 4.299226 4.387599 3.287675 24 H 3.545567 5.055613 5.611635 5.462849 4.116877 25 H 5.326116 6.079101 5.539021 4.386700 3.338887 26 H 5.048119 5.452628 4.547804 3.513622 2.946805 27 H 5.899323 6.782599 6.247664 5.579286 4.603766 28 H 4.572212 5.337417 4.806179 4.476354 3.661066 29 H 5.178622 6.456241 6.462386 5.816426 4.434375 30 H 5.139628 6.403768 6.422771 6.149041 4.923860 6 7 8 9 10 6 C 0.000000 7 H 3.981388 0.000000 8 H 2.765292 2.492909 0.000000 9 H 3.459858 2.492199 1.769825 0.000000 10 H 2.172956 3.841162 3.093590 2.506796 0.000000 11 H 2.177613 4.345555 2.505562 2.505018 1.770008 12 H 3.038216 2.457757 2.780793 3.908788 4.230260 13 H 3.563761 2.574234 3.883559 4.342618 4.201096 14 H 1.101719 4.414502 2.740340 3.880556 3.078677 15 H 3.404385 1.771783 3.085906 2.489145 2.669900 16 C 2.700260 5.929753 5.182936 5.146375 2.709933 17 C 1.578091 5.218084 4.329075 4.780955 2.787573 18 C 2.118396 4.600396 4.437337 4.909079 3.259634 19 C 3.569832 5.569016 5.814767 6.119589 4.343005 20 C 4.142568 6.253809 6.454449 6.390961 4.251508 21 C 3.914293 6.804354 6.457048 6.397461 3.983816 22 H 2.240328 6.070704 4.947505 5.633619 3.764976 23 H 2.790811 5.379503 4.818426 4.437496 1.938095 24 H 3.228076 6.704793 5.618311 5.585518 3.194607 25 H 4.132460 6.437815 6.514767 7.013917 5.226853 26 H 4.180530 5.328566 6.032940 6.290941 4.822951 27 H 5.213847 7.193872 7.531574 7.456144 5.329773 28 H 4.247689 5.753438 6.214219 5.883941 3.858377 29 H 4.327410 7.540068 7.028658 7.185477 4.812843 30 H 4.782048 7.492854 7.189109 6.903978 4.431543 11 12 13 14 15 11 H 0.000000 12 H 4.443917 0.000000 13 H 5.070897 1.773356 0.000000 14 H 2.440193 3.134844 4.122327 0.000000 15 H 3.836882 3.086659 2.444424 4.224487 0.000000 16 C 3.529228 5.337563 5.083621 3.510264 4.619691 17 C 3.224014 4.125159 4.185835 2.242289 4.263831 18 C 4.104552 3.342449 2.949905 2.875818 3.654530 19 C 5.440715 4.396372 3.516485 4.321613 4.452926 20 C 5.574571 5.555515 4.576538 5.048788 4.805257 21 C 5.034796 6.089675 5.483084 4.727635 5.367899 22 H 3.827087 4.654992 4.928743 2.413767 5.282955 23 H 3.158723 5.257847 4.883915 3.758317 3.927329 24 H 3.590998 6.124829 6.069107 3.817482 5.472203 25 H 6.119878 4.935462 4.253303 4.680934 5.468349 26 H 6.036656 4.269897 3.042790 4.941717 4.291303 27 H 6.668728 6.453452 5.350692 6.077670 5.742460 28 H 5.412652 5.493417 4.339527 5.273441 4.156431 29 H 5.610280 6.508112 6.040922 4.947924 6.233402 30 H 5.561994 7.033573 6.336574 5.631094 5.931560 16 17 18 19 20 16 C 0.000000 17 C 1.523652 0.000000 18 C 2.511487 1.539002 0.000000 19 C 3.064679 2.641864 1.471760 0.000000 20 C 2.565655 2.979139 2.439715 1.546659 0.000000 21 C 1.541691 2.497313 2.832779 2.570443 1.539982 22 H 2.178161 1.102257 2.234214 3.131469 3.576738 23 H 1.108606 2.172956 2.855178 3.461864 2.841443 24 H 1.103950 2.177025 3.476915 4.073337 3.519297 25 H 3.594931 3.047445 2.129097 1.109223 2.191938 26 H 4.012220 3.563099 2.145983 1.106648 2.191895 27 H 3.514459 3.982033 3.394339 2.180428 1.104806 28 H 2.833417 3.393507 2.792329 2.174725 1.107264 29 H 2.175935 2.763478 3.196331 2.844604 2.175072 30 H 2.176239 3.459027 3.862318 3.517648 2.173512 21 22 23 24 25 21 C 0.000000 22 H 2.908987 0.000000 23 H 2.183585 3.077072 0.000000 24 H 2.186860 2.435277 1.769914 0.000000 25 H 2.932978 3.150926 4.236301 4.447286 0.000000 26 H 3.518655 4.127216 4.204122 5.071097 1.773313 27 H 2.176863 4.424644 3.835677 4.345414 2.458303 28 H 2.173571 4.220251 2.659572 3.830558 3.087007 29 H 1.106925 2.742172 3.093893 2.507079 2.772902 30 H 1.105622 3.880759 2.507647 2.505151 3.904437 26 27 28 29 30 26 H 0.000000 27 H 2.573073 0.000000 28 H 2.445320 1.771757 0.000000 29 H 3.878336 2.497919 3.086504 0.000000 30 H 4.343164 2.489337 2.493951 1.769743 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7558030 0.7019296 0.5928117 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.3414850563 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_bis_cyclohexane\bis_cyclohexene_IRC_attempt1.chk" B after Tr= 0.000012 -0.000017 0.000200 Rot= 1.000000 -0.000009 0.000019 -0.000030 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.559027571859E-02 A.U. after 10 cycles NFock= 9 Conv=0.94D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.04D-03 Max=6.86D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.50D-04 Max=1.32D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.42D-04 Max=2.09D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.06D-05 Max=5.27D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.11D-06 Max=8.70D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.01D-06 Max=1.22D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 88 RMS=1.90D-07 Max=1.83D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 28 RMS=2.81D-08 Max=2.48D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.03D-09 Max=2.42D-08 NDo= 93 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 0.000061344 -0.000048961 0.000052440 2 6 0.000073336 -0.000044578 0.000101455 3 6 0.000037079 -0.000062330 -0.000017058 4 6 -0.000020550 0.000030705 -0.000109740 5 6 -0.000014691 0.000020620 -0.000064221 6 6 0.000007041 0.000014641 -0.000022446 7 1 0.000000750 -0.000004627 -0.000000313 8 1 -0.000009560 0.000008347 0.000000530 9 1 0.000004350 -0.000001868 0.000028737 10 1 0.000014863 -0.000010251 0.000008464 11 1 0.000002972 0.000001829 0.000010146 12 1 -0.000013525 0.000012918 -0.000021547 13 1 -0.000000817 -0.000017150 -0.000017124 14 1 -0.000004209 0.000008671 -0.000003932 15 1 0.000012995 -0.000016816 0.000006932 16 6 0.000029636 0.000061148 -0.000093867 17 6 -0.000000296 0.000000218 -0.000054533 18 6 -0.000020097 0.000012934 -0.000014298 19 6 -0.000043413 -0.000018695 0.000086617 20 6 -0.000098713 0.000027174 0.000100990 21 6 -0.000009666 0.000013815 -0.000006360 22 1 -0.000000771 -0.000001680 -0.000010229 23 1 -0.000006762 0.000014125 0.000008342 24 1 0.000010861 0.000019894 -0.000016922 25 1 0.000005513 -0.000008678 0.000001090 26 1 -0.000007524 -0.000004742 0.000012742 27 1 0.000004218 -0.000015246 0.000018460 28 1 -0.000024696 0.000008064 0.000027157 29 1 0.000009368 -0.000005221 -0.000013131 30 1 0.000000964 0.000005739 0.000001616 ------------------------------------------------------------------- Cartesian Forces: Max 0.000109740 RMS 0.000034389 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 25 Maximum DWI gradient std dev = 0.075477795 at pt 192 Point Number: 85 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17517 NET REACTION COORDINATE UP TO THIS POINT = 14.88940 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001088 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 1.499188 -1.434275 -0.693015 2 6 0 2.724275 -0.509863 -1.007547 3 6 0 2.540790 0.972989 -0.603994 4 6 0 1.962545 1.203417 0.832370 5 6 0 0.836271 0.243131 0.900211 6 6 0 1.221061 -1.125590 0.741663 7 1 0 3.511878 1.491791 -0.682638 8 1 0 3.611662 -0.917041 -0.488113 9 1 0 2.938906 -0.565371 -2.088980 10 1 0 0.658565 -1.188523 -1.366680 11 1 0 1.755393 -2.490948 -0.868886 12 1 0 2.734560 0.992404 1.595279 13 1 0 1.657075 2.254060 0.963675 14 1 0 1.810363 -1.639861 1.485950 15 1 0 1.860269 1.457616 -1.329486 16 6 0 -2.303764 -1.314213 -0.021111 17 6 0 -1.115781 -0.919059 0.796814 18 6 0 -0.532001 0.339150 0.624697 19 6 0 -1.281979 1.517364 0.091908 20 6 0 -2.357612 1.067658 -0.911535 21 6 0 -3.187012 -0.101300 -0.359361 22 1 0 -0.836220 -1.604442 1.591245 23 1 0 -1.941218 -1.791294 -0.957756 24 1 0 -2.907644 -2.085722 0.493933 25 1 0 -1.752070 2.057797 0.939743 26 1 0 -0.593965 2.240165 -0.387000 27 1 0 -3.019694 1.916580 -1.160763 28 1 0 -1.871224 0.763497 -1.858437 29 1 0 -3.724940 0.223816 0.552313 30 1 0 -3.962915 -0.393078 -1.090170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.566622 0.000000 3 C 2.624458 1.547699 0.000000 4 C 3.082031 2.626948 1.565441 0.000000 5 C 2.406556 2.787668 2.387615 1.481635 0.000000 6 C 1.493634 2.387154 2.820728 2.445873 1.430593 7 H 3.551463 2.175431 1.103790 2.186056 3.350139 8 H 2.184505 1.105921 2.175410 2.993259 3.313039 9 H 2.185521 1.103923 2.174910 3.551926 3.742995 10 H 1.104928 2.203795 2.965905 3.501080 2.687007 11 H 1.101422 2.209674 3.561724 4.072532 3.383737 12 H 3.556853 3.005265 2.207878 1.105696 2.155929 13 H 4.046401 3.558638 2.209000 1.102000 2.172920 14 H 2.210652 2.886115 3.424671 2.921396 2.199454 15 H 2.983037 2.172815 1.106486 2.179152 2.737717 16 C 3.863717 5.186637 5.388947 5.026756 3.624082 17 C 3.053375 4.262533 4.348864 3.739285 2.274178 18 C 3.001187 3.740103 3.369492 2.648177 1.399034 19 C 4.130758 4.622610 3.923543 3.342721 2.600771 20 C 4.602426 5.321971 4.908960 4.660836 3.763398 21 C 4.883505 5.960737 5.832809 5.444304 4.229889 22 H 3.271227 4.541910 4.781884 4.036464 2.586171 23 H 3.468998 4.838530 5.277765 5.235667 3.912208 24 H 4.610140 6.037904 6.344020 5.886571 4.427812 25 H 5.042930 5.515658 4.689198 3.813117 3.161343 26 H 4.239863 4.354130 3.388143 3.016199 2.773199 27 H 5.645114 6.237330 5.667393 5.413306 4.681508 28 H 4.189044 4.843973 4.591665 4.704440 3.900186 29 H 5.620642 6.675614 6.415425 5.778021 4.574500 30 H 5.574620 6.688720 6.663384 6.430865 5.234364 6 7 8 9 10 6 C 0.000000 7 H 3.758611 0.000000 8 H 2.696444 2.418733 0.000000 9 H 3.358181 2.556953 1.771736 0.000000 10 H 2.182997 3.974089 3.092953 2.471839 0.000000 11 H 2.177977 4.356850 2.463312 2.568498 1.774019 12 H 2.739569 2.458154 2.959022 4.005270 4.223672 13 H 3.414883 2.594551 3.997997 4.348676 4.275389 14 H 1.079682 4.171951 2.768406 3.899778 3.109316 15 H 3.372121 1.774089 3.068270 2.415111 2.906463 16 C 3.611343 6.490991 5.947108 5.685282 3.256033 17 C 2.346599 5.423670 4.898954 4.989327 2.810982 18 C 2.287437 4.403483 4.470604 4.497710 2.777916 19 C 3.697648 4.856093 5.496405 5.187478 3.635246 20 C 4.511132 5.889244 6.304804 5.666239 3.794053 21 C 4.657525 6.893299 6.848648 6.382305 4.121312 22 H 2.276729 5.801996 4.957812 5.373574 3.340164 23 H 3.651192 6.371075 5.640865 5.157341 2.699894 24 H 4.246108 7.442659 6.695638 6.570012 4.121250 25 H 4.360355 5.537294 6.297464 6.169232 4.655034 26 H 3.987042 4.183947 5.259798 4.821716 3.779485 27 H 5.555000 6.562810 7.242703 6.521241 4.818055 28 H 4.459978 5.557940 5.896103 4.995637 3.232962 29 H 5.130271 7.450127 7.497317 7.211524 4.989224 30 H 5.546692 7.719542 7.616510 6.975847 4.697581 11 12 13 14 15 11 H 0.000000 12 H 4.377742 0.000000 13 H 5.087538 1.775295 0.000000 14 H 2.504521 2.791937 3.931779 0.000000 15 H 3.976721 3.087889 2.436022 4.186112 0.000000 16 C 4.310474 5.772166 5.421311 4.393554 5.170498 17 C 3.672741 4.372226 4.217256 3.091404 4.361950 18 C 3.933499 3.469753 2.928111 3.185106 3.285233 19 C 5.120090 4.320682 3.152893 4.634004 3.449298 20 C 5.438963 5.676266 4.587120 5.518207 4.256439 21 C 5.513384 6.331021 5.546469 5.544916 5.370886 22 H 3.681656 4.415211 4.636636 2.648913 5.017761 23 H 3.763289 6.010812 5.744954 4.479842 5.014470 24 H 4.874976 6.520912 6.315934 4.841743 6.213944 25 H 6.022003 4.657750 3.414873 5.163520 4.307971 26 H 5.304256 4.070063 2.625204 4.933896 2.742979 27 H 6.504841 6.446806 5.147747 6.556127 4.904402 28 H 4.972221 5.761406 4.757624 5.524051 3.832184 29 H 6.278837 6.588144 5.766904 5.914773 6.021461 30 H 6.095004 7.347609 6.542927 6.443725 6.114885 16 17 18 19 20 16 C 0.000000 17 C 1.495477 0.000000 18 C 2.507951 1.397681 0.000000 19 C 3.012414 2.541784 1.494831 0.000000 20 C 2.543435 2.899594 2.494713 1.538220 0.000000 21 C 1.538082 2.509077 2.865563 2.540249 1.535990 22 H 2.199457 1.085830 2.191874 3.491760 3.964677 23 H 1.111912 2.126183 3.004803 3.533215 2.889486 24 H 1.106873 2.159540 3.397173 3.973240 3.495953 25 H 3.549374 3.047452 2.131097 1.109900 2.185014 26 H 3.961172 3.413854 2.154351 1.106868 2.181825 27 H 3.499911 3.936729 3.444528 2.179039 1.105049 28 H 2.807086 3.232962 2.852989 2.172411 1.107118 29 H 2.171195 2.858960 3.195841 2.802373 2.173593 30 H 2.178109 3.455942 3.904881 3.497786 2.177764 21 22 23 24 25 21 C 0.000000 22 H 3.404486 0.000000 23 H 2.183153 2.784482 0.000000 24 H 2.178093 2.393016 1.768634 0.000000 25 H 2.899729 3.830827 4.295554 4.324679 0.000000 26 H 3.493868 4.330490 4.288766 4.984220 1.770511 27 H 2.177631 4.973802 3.866866 4.332320 2.457425 28 H 2.174029 4.310299 2.709813 3.837429 3.085323 29 H 1.107347 3.573039 3.085878 2.450581 2.721361 30 H 1.105098 4.293438 2.461666 2.547160 3.874941 26 27 28 29 30 26 H 0.000000 27 H 2.566628 0.000000 28 H 2.444803 1.770687 0.000000 29 H 3.840699 2.509472 3.088565 0.000000 30 H 4.333386 2.495830 2.510592 1.770576 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7458630 0.6584653 0.5859676 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.9865725897 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_bis_cyclohexane\bis_cyclohexene_IRC_attempt1.chk" B after Tr= 0.001788 0.012343 -0.005693 Rot= 0.999986 -0.001073 -0.005161 -0.000316 Ang= -0.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.878048486984E-01 A.U. after 19 cycles NFock= 18 Conv=0.41D-08 -V/T= 1.0020 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.93D-03 Max=1.06D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.65D-03 Max=3.51D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.96D-04 Max=4.46D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=7.34D-05 Max=1.27D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.56D-05 Max=2.56D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=3.34D-06 Max=5.72D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=6.90D-07 Max=1.05D-05 NDo= 93 LinEq1: Iter= 7 NonCon= 85 RMS=1.37D-07 Max=1.98D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 28 RMS=2.79D-08 Max=3.14D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=4.83D-09 Max=4.15D-08 NDo= 93 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 0.000050273 -0.000260373 0.000206177 2 6 -0.000061252 0.000060327 -0.000237152 3 6 -0.000138249 0.000020896 0.000115301 4 6 -0.000181346 0.000055291 0.000324363 5 6 0.000445056 -0.000874241 0.000356243 6 6 0.002985136 0.000734086 0.000456106 7 1 -0.000013231 0.000004503 0.000020424 8 1 0.000012055 0.000007252 -0.000048063 9 1 -0.000035820 0.000017427 -0.000023831 10 1 -0.000043567 -0.000004861 0.000100963 11 1 -0.000013291 -0.000014412 -0.000009626 12 1 0.000008222 0.000046498 0.000011811 13 1 -0.000058831 -0.000011822 0.000012918 14 1 0.000451562 0.000246714 -0.000116811 15 1 -0.000013421 0.000008409 0.000016794 16 6 -0.001198250 0.000261381 0.000238753 17 6 -0.001269149 0.000311304 0.000015273 18 6 -0.000417019 -0.000754391 -0.000286176 19 6 0.000248536 -0.000332992 -0.000266336 20 6 -0.000082921 0.000075917 -0.000128909 21 6 -0.000596772 0.000354696 -0.000218915 22 1 0.000114715 -0.000030060 -0.000495090 23 1 -0.000066508 -0.000005294 0.000047401 24 1 -0.000106682 0.000033577 0.000024126 25 1 0.000048402 -0.000019071 -0.000013049 26 1 0.000039439 -0.000052038 -0.000021220 27 1 0.000015833 0.000025422 -0.000002244 28 1 -0.000023477 -0.000004151 -0.000015125 29 1 -0.000058679 0.000052453 -0.000031147 30 1 -0.000040765 0.000047553 -0.000032959 ------------------------------------------------------------------- Cartesian Forces: Max 0.002985136 RMS 0.000429440 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000585 at pt 19 Maximum DWI gradient std dev = 0.046512999 at pt 26 Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17521 NET REACTION COORDINATE UP TO THIS POINT = 0.17521 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.499481 -1.435774 -0.691971 2 6 0 2.723955 -0.509440 -1.008928 3 6 0 2.539961 0.973113 -0.603346 4 6 0 1.961508 1.203764 0.834239 5 6 0 0.838553 0.238529 0.902154 6 6 0 1.237874 -1.121467 0.744189 7 1 0 3.510938 1.492130 -0.681175 8 1 0 3.612645 -0.916466 -0.491591 9 1 0 2.936188 -0.564112 -2.090715 10 1 0 0.655680 -1.189120 -1.360875 11 1 0 1.755029 -2.492101 -0.869276 12 1 0 2.735248 0.995693 1.596169 13 1 0 1.653239 2.253524 0.964322 14 1 0 1.842893 -1.626362 1.482404 15 1 0 1.859376 1.458194 -1.328348 16 6 0 -2.310534 -1.312654 -0.019735 17 6 0 -1.123306 -0.916120 0.795804 18 6 0 -0.534347 0.334209 0.623142 19 6 0 -1.280556 1.515475 0.090356 20 6 0 -2.358053 1.068129 -0.912252 21 6 0 -3.190383 -0.099235 -0.360580 22 1 0 -0.823511 -1.616843 1.570025 23 1 0 -1.946043 -1.791908 -0.954905 24 1 0 -2.914986 -2.083294 0.495837 25 1 0 -1.748817 2.056488 0.938906 26 1 0 -0.591346 2.236865 -0.388575 27 1 0 -3.018605 1.918378 -1.160957 28 1 0 -1.872687 0.763194 -1.859423 29 1 0 -3.728884 0.227477 0.550269 30 1 0 -3.965817 -0.389791 -1.092339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.567767 0.000000 3 C 2.625489 1.548004 0.000000 4 C 3.083820 2.629384 1.566672 0.000000 5 C 2.404444 2.786832 2.387664 1.482336 0.000000 6 C 1.493245 2.378325 2.810436 2.436894 1.426183 7 H 3.552281 2.175557 1.103735 2.186406 3.349641 8 H 2.185245 1.105928 2.175695 2.996574 3.312420 9 H 2.186415 1.103765 2.175390 3.553976 3.741867 10 H 1.104659 2.205356 2.966416 3.499944 2.681963 11 H 1.101167 2.211169 3.562941 4.074803 3.381454 12 H 3.560160 3.008668 2.208283 1.105669 2.156944 13 H 4.046959 3.560073 2.209822 1.101793 2.174348 14 H 2.209561 2.868887 3.404927 2.905821 2.196180 15 H 2.984887 2.172812 1.106403 2.179897 2.739490 16 C 3.870823 5.193240 5.393760 5.031100 3.629435 17 C 3.059824 4.268941 4.352740 3.743188 2.278906 18 C 2.999803 3.740579 3.371030 2.651410 1.404228 19 C 4.129226 4.620045 3.920680 3.340883 2.603887 20 C 4.604196 5.322113 4.908666 4.661248 3.768103 21 C 4.887840 5.963893 5.834871 5.446777 4.235671 22 H 3.247414 4.523478 4.769105 4.031567 2.578936 23 H 3.473845 4.843193 5.281399 5.238706 3.914756 24 H 4.617108 6.044749 6.348723 5.890624 4.432269 25 H 5.040545 5.512144 4.684641 3.808490 3.162405 26 H 4.236966 4.349511 3.383530 3.013242 2.775597 27 H 5.646537 6.236538 5.665873 5.412301 4.685722 28 H 4.191649 4.844798 4.592740 4.706481 3.905433 29 H 5.625421 6.679317 6.417571 5.780513 4.580985 30 H 5.578876 6.691363 6.664967 6.433063 5.239729 6 7 8 9 10 6 C 0.000000 7 H 3.745581 0.000000 8 H 2.684905 2.418186 0.000000 9 H 3.351357 2.558373 1.771707 0.000000 10 H 2.185136 3.975374 3.094130 2.474676 0.000000 11 H 2.179302 4.358062 2.464956 2.569863 1.774260 12 H 2.729536 2.456510 2.963937 4.008302 4.223994 13 H 3.407573 2.595848 4.000974 4.349516 4.272408 14 H 1.079781 4.145894 2.744564 3.884694 3.112055 15 H 3.366946 1.774160 3.068081 2.414632 2.908301 16 C 3.634740 6.495680 5.955137 5.690111 3.257659 17 C 2.370654 5.427463 4.907811 4.993535 2.809017 18 C 2.296609 4.405264 4.472623 4.496289 2.770022 19 C 3.704517 4.853269 5.495126 5.182922 3.629037 20 C 4.524248 5.888823 6.305935 5.664095 3.791968 21 C 4.677065 6.895138 6.853190 6.383130 4.120757 22 H 2.275239 5.789738 4.941687 5.352065 3.310759 23 H 3.670659 6.374832 5.646243 5.160787 2.701319 24 H 4.270016 7.447249 6.704212 6.575287 4.122690 25 H 4.365505 5.532466 6.295240 6.164042 4.648071 26 H 3.988432 4.179591 5.256201 4.815210 3.773303 27 H 5.566673 6.561007 7.242780 6.518187 4.816314 28 H 4.472844 5.559050 5.897550 4.994048 3.233067 29 H 5.150334 7.451901 7.502808 7.212807 4.988348 30 H 5.566560 7.720917 7.620458 6.976018 4.697795 11 12 13 14 15 11 H 0.000000 12 H 4.382232 0.000000 13 H 5.088557 1.775419 0.000000 14 H 2.507513 2.772077 3.918915 0.000000 15 H 3.978249 3.087695 2.435443 4.173138 0.000000 16 C 4.317594 5.779232 5.421946 4.427842 5.174767 17 C 3.679812 4.379960 4.217137 3.126371 4.364147 18 C 3.931486 3.474851 2.930137 3.198975 3.286573 19 C 5.118235 4.320222 3.148918 4.643798 3.446037 20 C 5.440086 5.677952 4.584447 5.535576 4.255819 21 C 5.517397 6.335679 5.545405 5.573380 5.372358 22 H 3.655835 4.414838 4.634751 2.667861 5.005427 23 H 3.767696 6.016077 5.744892 4.508205 5.018350 24 H 4.882591 6.528096 6.316340 4.880524 6.218064 25 H 6.019644 4.654472 3.407852 5.172925 4.303191 26 H 5.300912 4.067670 2.620833 4.934632 2.737798 27 H 6.505765 6.446698 5.143468 6.571659 4.902498 28 H 4.973697 5.764394 4.756761 5.539253 3.833192 29 H 6.283670 6.593107 5.765722 5.945611 6.022667 30 H 6.098979 7.352001 6.541465 6.472984 6.115850 16 17 18 19 20 16 C 0.000000 17 C 1.493939 0.000000 18 C 2.506051 1.392842 0.000000 19 C 3.011858 2.536738 1.495352 0.000000 20 C 2.543025 2.894702 2.494389 1.538292 0.000000 21 C 1.537106 2.505461 2.865329 2.541274 1.536182 22 H 2.197977 1.086419 2.187878 3.494241 3.965551 23 H 1.112242 2.123413 3.000583 3.531887 2.889877 24 H 1.106825 2.159258 3.395287 3.973275 3.496335 25 H 3.547624 3.041076 2.130936 1.109955 2.185133 26 H 3.961153 3.409846 2.155671 1.106702 2.182072 27 H 3.499046 3.931342 3.444436 2.179204 1.105036 28 H 2.808079 3.229845 2.852773 2.172138 1.107112 29 H 2.169936 2.856070 3.197150 2.804420 2.173670 30 H 2.177641 3.452822 3.904106 3.498490 2.177813 21 22 23 24 25 21 C 0.000000 22 H 3.410638 0.000000 23 H 2.183288 2.768753 0.000000 24 H 2.178482 2.397024 1.768731 0.000000 25 H 2.900676 3.840295 4.293667 4.323663 0.000000 26 H 3.494731 4.329096 4.288000 4.984502 1.770446 27 H 2.177355 4.977397 3.867696 4.332330 2.457816 28 H 2.174083 4.304237 2.711472 3.838767 3.085222 29 H 1.107416 3.589235 3.085772 2.450521 2.723415 30 H 1.105076 4.297433 2.462582 2.548432 3.876252 26 27 28 29 30 26 H 0.000000 27 H 2.567021 0.000000 28 H 2.444777 1.770714 0.000000 29 H 3.842293 2.508374 3.088539 0.000000 30 H 4.333782 2.495909 2.509778 1.770683 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7475563 0.6572036 0.5851980 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.9282405147 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_bis_cyclohexane\bis_cyclohexene_IRC_attempt1.chk" B after Tr= 0.000231 0.000106 -0.000245 Rot= 1.000000 -0.000038 -0.000036 -0.000028 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.874708200968E-01 A.U. after 15 cycles NFock= 14 Conv=0.43D-08 -V/T= 1.0020 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.95D-03 Max=1.08D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.63D-03 Max=3.46D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.85D-04 Max=4.14D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=6.88D-05 Max=1.24D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.46D-05 Max=2.49D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=3.33D-06 Max=5.49D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=6.38D-07 Max=8.57D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 78 RMS=1.12D-07 Max=1.20D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 26 RMS=2.06D-08 Max=2.68D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=3.90D-09 Max=3.95D-08 NDo= 93 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 0.000161190 -0.000481752 0.000383880 2 6 -0.000114823 0.000134865 -0.000459873 3 6 -0.000267426 0.000051991 0.000214613 4 6 -0.000330000 0.000117019 0.000577298 5 6 0.000704322 -0.001448084 0.000619955 6 6 0.005273247 0.001255450 0.000816323 7 1 -0.000025496 0.000009153 0.000037540 8 1 0.000027643 0.000016562 -0.000098786 9 1 -0.000074173 0.000036816 -0.000047198 10 1 -0.000075518 -0.000021429 0.000174839 11 1 -0.000008471 -0.000028848 -0.000009048 12 1 0.000012783 0.000090714 0.000024020 13 1 -0.000102242 -0.000017007 0.000018230 14 1 0.000819346 0.000406165 -0.000159803 15 1 -0.000024959 0.000015816 0.000031866 16 6 -0.002187327 0.000484310 0.000436351 17 6 -0.002229994 0.000613855 -0.000192820 18 6 -0.000649841 -0.001430163 -0.000494978 19 6 0.000460229 -0.000611328 -0.000473079 20 6 -0.000141072 0.000151148 -0.000238115 21 6 -0.001095256 0.000680431 -0.000390478 22 1 0.000238620 -0.000182744 -0.000691313 23 1 -0.000135971 -0.000014045 0.000077723 24 1 -0.000198818 0.000067917 0.000051559 25 1 0.000085600 -0.000036095 -0.000024480 26 1 0.000070809 -0.000092011 -0.000040794 27 1 0.000031554 0.000048333 -0.000005368 28 1 -0.000039704 -0.000008655 -0.000026471 29 1 -0.000104838 0.000101651 -0.000055193 30 1 -0.000079414 0.000089964 -0.000056402 ------------------------------------------------------------------- Cartesian Forces: Max 0.005273247 RMS 0.000759675 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 87 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001233 at pt 28 Maximum DWI gradient std dev = 0.025290110 at pt 24 Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17515 NET REACTION COORDINATE UP TO THIS POINT = 0.35036 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.500102 -1.437373 -0.690718 2 6 0 2.723596 -0.508941 -1.010471 3 6 0 2.539074 0.973299 -0.602654 4 6 0 1.960412 1.204178 0.836091 5 6 0 0.840786 0.233978 0.904149 6 6 0 1.254672 -1.117382 0.746761 7 1 0 3.509943 1.492518 -0.679706 8 1 0 3.613860 -0.915729 -0.495627 9 1 0 2.933092 -0.562594 -2.092688 10 1 0 0.652813 -1.190106 -1.354575 11 1 0 1.755052 -2.493333 -0.869445 12 1 0 2.735796 0.999250 1.597150 13 1 0 1.649223 2.253024 0.964917 14 1 0 1.875550 -1.612384 1.478668 15 1 0 1.858397 1.458853 -1.327133 16 6 0 -2.317630 -1.311034 -0.018318 17 6 0 -1.130480 -0.913729 0.794606 18 6 0 -0.536476 0.329299 0.621597 19 6 0 -1.279047 1.513469 0.088807 20 6 0 -2.358481 1.068631 -0.913012 21 6 0 -3.193954 -0.096953 -0.361821 22 1 0 -0.812307 -1.628470 1.549289 23 1 0 -1.951697 -1.792655 -0.952076 24 1 0 -2.922795 -2.080493 0.498064 25 1 0 -1.745489 2.055126 0.938010 26 1 0 -0.588612 2.233390 -0.390217 27 1 0 -3.017318 1.920346 -1.161195 28 1 0 -1.874189 0.762826 -1.860442 29 1 0 -3.733007 0.231513 0.548147 30 1 0 -3.968939 -0.386235 -1.094529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.568810 0.000000 3 C 2.626511 1.548354 0.000000 4 C 3.085583 2.631923 1.567847 0.000000 5 C 2.402439 2.786157 2.387726 1.483065 0.000000 6 C 1.492976 2.369768 2.800278 2.428104 1.422057 7 H 3.553005 2.175680 1.103681 2.186739 3.349167 8 H 2.185897 1.105943 2.176016 3.000228 3.312271 9 H 2.187285 1.103613 2.175872 3.556029 3.740762 10 H 1.104421 2.206929 2.967101 3.498775 2.676786 11 H 1.100906 2.212640 3.564184 4.077084 3.379311 12 H 3.563483 3.012387 2.208736 1.105635 2.157998 13 H 4.047517 3.561585 2.210613 1.101595 2.175732 14 H 2.208581 2.851768 3.384955 2.890178 2.193139 15 H 2.986891 2.172799 1.106324 2.180551 2.741253 16 C 3.878552 5.200162 5.398815 5.035668 3.635052 17 C 3.066000 4.275051 4.356471 3.747114 2.283664 18 C 2.998492 3.740904 3.372319 2.654406 1.409175 19 C 4.127808 4.617327 3.917646 3.338890 2.606832 20 C 4.606314 5.322193 4.908305 4.661606 3.772801 21 C 4.892756 5.967233 5.837041 5.449350 4.241617 22 H 3.225119 4.506476 4.757291 4.027470 2.572476 23 H 3.479863 4.848680 5.285794 5.242437 3.918006 24 H 4.624805 6.052039 6.353679 5.894831 4.436916 25 H 5.038270 5.508516 4.679902 3.803709 3.163313 26 H 4.234092 4.344631 3.378665 3.010088 2.777807 27 H 5.648248 6.235563 5.664129 5.411085 4.689824 28 H 4.194635 4.845561 4.593824 4.708529 3.910720 29 H 5.630754 6.683209 6.419781 5.783079 4.587627 30 H 5.583759 6.694188 6.666671 6.435364 5.245268 6 7 8 9 10 6 C 0.000000 7 H 3.732644 0.000000 8 H 2.673941 2.417506 0.000000 9 H 3.344750 2.559836 1.771652 0.000000 10 H 2.187038 3.976822 3.095299 2.477550 0.000000 11 H 2.180767 4.359203 2.466524 2.571352 1.774453 12 H 2.719746 2.454933 2.969487 4.011632 4.224308 13 H 3.400426 2.597197 4.004245 4.350284 4.269428 14 H 1.079910 4.119494 2.721193 3.869760 3.114590 15 H 3.361920 1.774232 3.067847 2.413978 2.910527 16 C 3.658441 6.500612 5.963780 5.695020 3.259408 17 C 2.394309 5.431128 4.916653 4.997237 2.806332 18 C 2.305811 4.406811 4.474771 4.494522 2.761930 19 C 3.711336 4.850307 5.493915 5.177941 3.622810 20 C 4.537441 5.888337 6.307198 5.661561 3.790087 21 C 4.696860 6.897079 6.858180 6.383840 4.120456 22 H 2.275448 5.778480 4.927539 5.331801 3.281946 23 H 3.690913 6.379346 5.652678 5.164805 2.703431 24 H 4.294259 7.452091 6.713565 6.580837 4.124322 25 H 4.370624 5.527486 6.293165 6.158467 4.641049 26 H 3.989748 4.175027 5.252508 4.808153 3.767154 27 H 5.578350 6.558963 7.242846 6.514603 4.814786 28 H 4.485806 5.560167 5.899063 4.992056 3.233509 29 H 5.170677 7.453729 7.508800 7.213979 4.987661 30 H 5.586684 7.722400 7.624821 6.976063 4.698343 11 12 13 14 15 11 H 0.000000 12 H 4.386808 0.000000 13 H 5.089596 1.775475 0.000000 14 H 2.510822 2.752215 3.905962 0.000000 15 H 3.979941 3.087474 2.434739 4.159965 0.000000 16 C 4.325389 5.786559 5.422655 4.462572 5.179235 17 C 3.686531 4.387671 4.217117 3.161057 4.366269 18 C 3.929576 3.479699 2.931871 3.212877 3.287683 19 C 5.116490 4.319547 3.144721 4.653402 3.442590 20 C 5.441566 5.679559 4.581604 5.552927 4.255094 21 C 5.522045 6.340438 5.544275 5.602125 5.373882 22 H 3.631749 4.415454 4.633208 2.688834 4.993799 23 H 3.773297 6.022115 5.745346 4.537492 5.022926 24 H 4.891091 6.535477 6.316697 4.919840 6.222387 25 H 6.017405 4.650942 3.400582 5.182168 4.298187 26 H 5.297578 4.065024 2.616233 4.935059 2.732320 27 H 6.507011 6.446333 5.138835 6.587049 4.900317 28 H 4.975544 5.767391 4.755814 5.554441 3.834197 29 H 6.289129 6.598124 5.764425 5.976766 6.023855 30 H 6.103655 7.356506 6.539935 6.502526 6.116886 16 17 18 19 20 16 C 0.000000 17 C 1.492656 0.000000 18 C 2.504535 1.388485 0.000000 19 C 3.011304 2.532097 1.495839 0.000000 20 C 2.542627 2.890276 2.494261 1.538409 0.000000 21 C 1.536207 2.502472 2.865482 2.542320 1.536363 22 H 2.196396 1.087031 2.183931 3.496088 3.965846 23 H 1.112551 2.120803 2.996996 3.530772 2.890321 24 H 1.106771 2.159089 3.393652 3.973155 3.496651 25 H 3.545835 3.035276 2.130800 1.110003 2.185227 26 H 3.961156 3.406139 2.156861 1.106549 2.182296 27 H 3.498221 3.926486 3.444467 2.179367 1.105025 28 H 2.809084 3.226951 2.852707 2.171919 1.107104 29 H 2.168785 2.854026 3.198869 2.806479 2.173724 30 H 2.177224 3.450207 3.903701 3.499240 2.177880 21 22 23 24 25 21 C 0.000000 22 H 3.416156 0.000000 23 H 2.183348 2.753542 0.000000 24 H 2.178844 2.400741 1.768838 0.000000 25 H 2.901560 3.848814 4.291895 4.322378 0.000000 26 H 3.495584 4.327319 4.287508 4.984681 1.770404 27 H 2.177084 4.980250 3.868547 4.332296 2.458125 28 H 2.174135 4.297924 2.713230 3.840128 3.085116 29 H 1.107479 3.604484 3.085610 2.450373 2.725396 30 H 1.105056 4.300842 2.463245 2.549761 3.877524 26 27 28 29 30 26 H 0.000000 27 H 2.567297 0.000000 28 H 2.444756 1.770746 0.000000 29 H 3.843860 2.507234 3.088494 0.000000 30 H 4.334179 2.496066 2.508972 1.770780 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7491682 0.6559098 0.5843937 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.8629256945 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_bis_cyclohexane\bis_cyclohexene_IRC_attempt1.chk" B after Tr= 0.000200 0.000131 -0.000242 Rot= 1.000000 -0.000032 -0.000036 -0.000025 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.869788101435E-01 A.U. after 15 cycles NFock= 14 Conv=0.58D-08 -V/T= 1.0020 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.95D-03 Max=1.08D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.61D-03 Max=3.39D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.73D-04 Max=4.05D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=6.47D-05 Max=1.22D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.38D-05 Max=2.40D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=3.33D-06 Max=5.52D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=6.01D-07 Max=7.34D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 72 RMS=1.10D-07 Max=1.20D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 11 RMS=1.59D-08 Max=2.45D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=3.36D-09 Max=4.30D-08 NDo= 93 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 0.000346750 -0.000673988 0.000586767 2 6 -0.000162032 0.000217283 -0.000675125 3 6 -0.000377840 0.000096540 0.000296383 4 6 -0.000469858 0.000188373 0.000749150 5 6 0.000888729 -0.001872265 0.000842987 6 6 0.006922766 0.001633582 0.001087782 7 1 -0.000035524 0.000014118 0.000050219 8 1 0.000045007 0.000028849 -0.000150841 9 1 -0.000112998 0.000057800 -0.000070921 10 1 -0.000095445 -0.000041776 0.000240037 11 1 0.000004850 -0.000041708 -0.000002074 12 1 0.000012788 0.000130208 0.000034186 13 1 -0.000144141 -0.000020228 0.000020162 14 1 0.001086805 0.000533346 -0.000193444 15 1 -0.000035292 0.000024125 0.000043719 16 6 -0.003005536 0.000672633 0.000597861 17 6 -0.002815997 0.000666006 -0.000426274 18 6 -0.000762545 -0.001923616 -0.000631199 19 6 0.000647947 -0.000855258 -0.000631906 20 6 -0.000175443 0.000214694 -0.000322209 21 6 -0.001521342 0.000991914 -0.000519779 22 1 0.000295410 -0.000274639 -0.000821149 23 1 -0.000213331 -0.000027904 0.000100754 24 1 -0.000278328 0.000105769 0.000084267 25 1 0.000118122 -0.000047390 -0.000034252 26 1 0.000098444 -0.000127661 -0.000057934 27 1 0.000049141 0.000070510 -0.000007908 28 1 -0.000053956 -0.000013618 -0.000035807 29 1 -0.000146730 0.000146569 -0.000076465 30 1 -0.000110417 0.000127729 -0.000076989 ------------------------------------------------------------------- Cartesian Forces: Max 0.006922766 RMS 0.001002578 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001102 at pt 28 Maximum DWI gradient std dev = 0.014743725 at pt 24 Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17516 NET REACTION COORDINATE UP TO THIS POINT = 0.52552 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.501100 -1.439071 -0.689227 2 6 0 2.723203 -0.508341 -1.012196 3 6 0 2.538121 0.973566 -0.601926 4 6 0 1.959216 1.204680 0.837900 5 6 0 0.842955 0.229480 0.906223 6 6 0 1.271388 -1.113362 0.749377 7 1 0 3.508888 1.492972 -0.678223 8 1 0 3.615348 -0.914778 -0.500297 9 1 0 2.929552 -0.560782 -2.094932 10 1 0 0.650048 -1.191508 -1.347801 11 1 0 1.755538 -2.494646 -0.869334 12 1 0 2.736171 1.003144 1.598202 13 1 0 1.644904 2.252561 0.965407 14 1 0 1.908097 -1.598013 1.474818 15 1 0 1.857343 1.459616 -1.325863 16 6 0 -2.325072 -1.309337 -0.016838 17 6 0 -1.137259 -0.911934 0.793146 18 6 0 -0.538355 0.324393 0.620090 19 6 0 -1.277414 1.511324 0.087248 20 6 0 -2.358882 1.069172 -0.913796 21 6 0 -3.197734 -0.094420 -0.363080 22 1 0 -0.802615 -1.639367 1.529193 23 1 0 -1.958391 -1.793657 -0.949241 24 1 0 -2.931117 -2.077192 0.500783 25 1 0 -1.741985 2.053757 0.937035 26 1 0 -0.585697 2.229667 -0.391982 27 1 0 -3.015790 1.922521 -1.161445 28 1 0 -1.875752 0.762392 -1.861493 29 1 0 -3.737391 0.235948 0.545904 30 1 0 -3.972230 -0.382394 -1.096799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.569747 0.000000 3 C 2.627519 1.548749 0.000000 4 C 3.087298 2.634572 1.568962 0.000000 5 C 2.400558 2.785686 2.387837 1.483820 0.000000 6 C 1.492794 2.361558 2.790322 2.419558 1.418231 7 H 3.553620 2.175797 1.103627 2.187059 3.348744 8 H 2.186464 1.105964 2.176371 3.004272 3.312671 9 H 2.188121 1.103470 2.176352 3.558077 3.739697 10 H 1.104218 2.208466 2.967945 3.497560 2.671525 11 H 1.100643 2.214090 3.565451 4.079356 3.377317 12 H 3.566812 3.016444 2.209222 1.105593 2.159088 13 H 4.048042 3.563176 2.211379 1.101410 2.177035 14 H 2.207714 2.834964 3.364939 2.874607 2.190333 15 H 2.989081 2.172776 1.106250 2.181110 2.743069 16 C 3.886969 5.207438 5.404130 5.040434 3.640933 17 C 3.071846 4.280808 4.360018 3.751028 2.288418 18 C 2.997247 3.741064 3.373344 2.657105 1.413824 19 C 4.126486 4.614408 3.914391 3.336657 2.609561 20 C 4.608815 5.322200 4.907855 4.661841 3.777474 21 C 4.898315 5.970776 5.839321 5.451985 4.247729 22 H 3.204466 4.491021 4.746536 4.024201 2.566822 23 H 3.487322 4.855236 5.291197 5.247050 3.922163 24 H 4.633343 6.059846 6.358904 5.899126 4.441704 25 H 5.036087 5.504703 4.674882 3.798638 3.163993 26 H 4.231161 4.339375 3.373442 3.006624 2.779772 27 H 5.650273 6.234373 5.662111 5.409561 4.693778 28 H 4.198068 4.846282 4.594930 4.710553 3.916071 29 H 5.636756 6.687369 6.422121 5.785760 4.594500 30 H 5.589277 6.697151 6.668448 6.437694 5.250951 6 7 8 9 10 6 C 0.000000 7 H 3.719869 0.000000 8 H 2.663695 2.416662 0.000000 9 H 3.338404 2.561367 1.771579 0.000000 10 H 2.188682 3.978409 3.096426 2.480354 0.000000 11 H 2.182331 4.360259 2.468008 2.572981 1.774601 12 H 2.710293 2.453392 2.975748 4.015283 4.224612 13 H 3.393467 2.598640 4.007864 4.350964 4.266413 14 H 1.080069 4.092958 2.698629 3.855170 3.116908 15 H 3.357109 1.774303 3.067555 2.413111 2.913160 16 C 3.682393 6.505802 5.973107 5.699989 3.261393 17 C 2.417451 5.434628 4.925473 5.000325 2.802906 18 C 2.314957 4.408103 4.477060 4.492355 2.753698 19 C 3.718035 4.847161 5.492750 5.172436 3.616597 20 C 4.550655 5.887769 6.308603 5.658565 3.788494 21 C 4.716869 6.899123 6.863665 6.384389 4.120521 22 H 2.277341 5.768301 4.915512 5.312880 3.253906 23 H 3.712085 6.384866 5.660437 5.169581 2.706545 24 H 4.318775 7.457197 6.723807 6.586704 4.126311 25 H 4.375646 5.522247 6.291196 6.152389 4.634009 26 H 3.990903 4.170166 5.248624 4.800377 3.760997 27 H 5.589966 6.556633 7.242885 6.510397 4.813551 28 H 4.498842 5.561315 5.900672 4.989611 3.234388 29 H 5.191330 7.455679 7.515416 7.215047 4.987320 30 H 5.606979 7.723945 7.629587 6.975864 4.699268 11 12 13 14 15 11 H 0.000000 12 H 4.391459 0.000000 13 H 5.090627 1.775482 0.000000 14 H 2.514413 2.732572 3.893030 0.000000 15 H 3.981830 3.087210 2.433888 4.146744 0.000000 16 C 4.333945 5.794144 5.423341 4.497565 5.183941 17 C 3.692843 4.395350 4.217124 3.195242 4.368306 18 C 3.927761 3.484240 2.933205 3.226660 3.288591 19 C 5.114845 4.318576 3.140150 4.662704 3.438933 20 C 5.443457 5.681026 4.578440 5.570140 4.254268 21 C 5.527411 6.345274 5.542954 5.631000 5.375479 22 H 3.609512 4.417084 4.631987 2.711572 4.983013 23 H 3.780348 6.029135 5.746433 4.567720 5.028464 24 H 4.900634 6.543008 6.316851 4.959470 6.226958 25 H 6.015281 4.647022 3.392838 5.191121 4.292887 26 H 5.294184 4.062019 2.611247 4.935087 2.726455 27 H 6.508630 6.445615 5.133663 6.602174 4.897830 28 H 4.977845 5.770380 4.754680 5.569559 3.835234 29 H 6.295340 6.603251 5.762968 6.008146 6.025107 30 H 6.109064 7.361073 6.538186 6.532166 6.117956 16 17 18 19 20 16 C 0.000000 17 C 1.491611 0.000000 18 C 2.503419 1.384608 0.000000 19 C 3.010739 2.527868 1.496306 0.000000 20 C 2.542240 2.886312 2.494357 1.538558 0.000000 21 C 1.535397 2.500149 2.866064 2.543391 1.536525 22 H 2.194769 1.087617 2.180059 3.497355 3.965646 23 H 1.112832 2.118397 2.994234 3.530005 2.890924 24 H 1.106718 2.158988 3.392220 3.972807 3.496870 25 H 3.544046 3.030135 2.130699 1.110044 2.185302 26 H 3.961150 3.402706 2.157915 1.106413 2.182481 27 H 3.497445 3.922173 3.444642 2.179511 1.105017 28 H 2.810106 3.224259 2.852845 2.171750 1.107094 29 H 2.167770 2.852971 3.201118 2.808635 2.173770 30 H 2.176848 3.448096 3.903684 3.500024 2.177941 21 22 23 24 25 21 C 0.000000 22 H 3.421133 0.000000 23 H 2.183337 2.739025 0.000000 24 H 2.179158 2.404130 1.768943 0.000000 25 H 2.902441 3.856453 4.290391 4.320774 0.000000 26 H 3.496420 4.325204 4.287419 4.984683 1.770376 27 H 2.176820 4.982442 3.869510 4.332192 2.458336 28 H 2.174167 4.291482 2.715219 3.841534 3.085008 29 H 1.107531 3.618919 3.085384 2.450047 2.727463 30 H 1.105042 4.303752 2.463531 2.551182 3.878827 26 27 28 29 30 26 H 0.000000 27 H 2.567443 0.000000 28 H 2.444709 1.770778 0.000000 29 H 3.845480 2.506049 3.088430 0.000000 30 H 4.334540 2.496315 2.508089 1.770867 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7506903 0.6545888 0.5835572 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.7907071927 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_bis_cyclohexane\bis_cyclohexene_IRC_attempt1.chk" B after Tr= 0.000166 0.000158 -0.000237 Rot= 1.000000 -0.000024 -0.000037 -0.000023 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.863743594267E-01 A.U. after 15 cycles NFock= 14 Conv=0.41D-08 -V/T= 1.0020 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.95D-03 Max=1.09D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.58D-03 Max=3.32D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.62D-04 Max=3.99D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=6.12D-05 Max=1.20D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.31D-05 Max=2.27D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=3.33D-06 Max=5.38D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=5.88D-07 Max=7.70D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 71 RMS=1.23D-07 Max=1.84D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 24 RMS=2.27D-08 Max=3.26D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=3.75D-09 Max=3.37D-08 NDo= 93 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 0.000591559 -0.000834153 0.000799148 2 6 -0.000202259 0.000309041 -0.000877128 3 6 -0.000473091 0.000153768 0.000360351 4 6 -0.000599718 0.000265296 0.000849319 5 6 0.000998447 -0.002145717 0.001016613 6 6 0.008007724 0.001869066 0.001287125 7 1 -0.000043913 0.000019454 0.000059316 8 1 0.000063761 0.000043423 -0.000203154 9 1 -0.000151516 0.000079892 -0.000093698 10 1 -0.000104560 -0.000067110 0.000294881 11 1 0.000027561 -0.000052415 0.000010796 12 1 0.000007803 0.000165673 0.000042492 13 1 -0.000180432 -0.000021402 0.000018101 14 1 0.001260572 0.000626254 -0.000216474 15 1 -0.000044066 0.000032725 0.000052734 16 6 -0.003661983 0.000826264 0.000729380 17 6 -0.003104775 0.000540770 -0.000674163 18 6 -0.000769263 -0.002275115 -0.000713005 19 6 0.000816888 -0.001066246 -0.000743796 20 6 -0.000186811 0.000270172 -0.000384173 21 6 -0.001869346 0.001281071 -0.000610078 22 1 0.000302147 -0.000327920 -0.000886328 23 1 -0.000293122 -0.000044309 0.000116638 24 1 -0.000345076 0.000145073 0.000119706 25 1 0.000145476 -0.000055650 -0.000042752 26 1 0.000122020 -0.000158425 -0.000072764 27 1 0.000067720 0.000090814 -0.000009760 28 1 -0.000064998 -0.000018660 -0.000042749 29 1 -0.000181376 0.000187336 -0.000093861 30 1 -0.000135372 0.000161031 -0.000092718 ------------------------------------------------------------------- Cartesian Forces: Max 0.008007724 RMS 0.001169947 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000938 at pt 19 Maximum DWI gradient std dev = 0.010454679 at pt 24 Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17516 NET REACTION COORDINATE UP TO THIS POINT = 0.70067 # OF POINTS ALONG THE PATH = 89 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.502524 -1.440876 -0.687469 2 6 0 2.722778 -0.507614 -1.014119 3 6 0 2.537097 0.973930 -0.601167 4 6 0 1.957900 1.205283 0.839647 5 6 0 0.845048 0.225050 0.908371 6 6 0 1.287946 -1.109434 0.752043 7 1 0 3.507768 1.493512 -0.676722 8 1 0 3.617145 -0.913570 -0.505676 9 1 0 2.925501 -0.558636 -2.097473 10 1 0 0.647461 -1.193407 -1.340583 11 1 0 1.756604 -2.496042 -0.868868 12 1 0 2.736342 1.007404 1.599318 13 1 0 1.640256 2.252147 0.965759 14 1 0 1.940268 -1.583360 1.470942 15 1 0 1.856213 1.460504 -1.324551 16 6 0 -2.332863 -1.307551 -0.015285 17 6 0 -1.143623 -0.910758 0.791389 18 6 0 -0.539960 0.319458 0.618620 19 6 0 -1.275637 1.509019 0.085679 20 6 0 -2.359239 1.069757 -0.914599 21 6 0 -3.201718 -0.091612 -0.364345 22 1 0 -0.794433 -1.649613 1.509892 23 1 0 -1.966231 -1.794955 -0.946400 24 1 0 -2.939973 -2.073328 0.504067 25 1 0 -1.738269 2.052363 0.935985 26 1 0 -0.582578 2.225670 -0.393873 27 1 0 -3.013985 1.924921 -1.161705 28 1 0 -1.877369 0.761885 -1.862570 29 1 0 -3.742030 0.240816 0.543547 30 1 0 -3.975687 -0.378237 -1.099137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.570573 0.000000 3 C 2.628512 1.549186 0.000000 4 C 3.088949 2.637329 1.570013 0.000000 5 C 2.398810 2.785433 2.388003 1.484594 0.000000 6 C 1.492679 2.353775 2.780640 2.411312 1.414724 7 H 3.554117 2.175902 1.103574 2.187360 3.348372 8 H 2.186944 1.105987 2.176759 3.008742 3.313685 9 H 2.188909 1.103339 2.176820 3.560103 3.738656 10 H 1.104052 2.209940 2.968974 3.496336 2.666244 11 H 1.100381 2.215499 3.566726 4.081587 3.375478 12 H 3.570123 3.020847 2.209741 1.105545 2.160203 13 H 4.048525 3.564836 2.212108 1.101239 2.178250 14 H 2.206957 2.818702 3.345082 2.859261 2.187770 15 H 2.991484 2.172738 1.106184 2.181567 2.744949 16 C 3.896126 5.215082 5.409706 5.045383 3.647071 17 C 3.077358 4.286192 4.363365 3.754917 2.293154 18 C 2.996061 3.741035 3.374091 2.659481 1.418138 19 C 4.125266 4.611257 3.910885 3.334139 2.612031 20 C 4.611733 5.322115 4.907293 4.661913 3.782090 21 C 4.904571 5.974523 5.841700 5.454648 4.253986 22 H 3.185589 4.477228 4.736944 4.021815 2.562047 23 H 3.496380 4.862987 5.297723 5.252637 3.927326 24 H 4.642793 6.068204 6.364402 5.903478 4.446615 25 H 5.033990 5.500666 4.669540 3.793216 3.164390 26 H 4.228168 4.333697 3.367818 3.002797 2.781446 27 H 5.652639 6.232933 5.659778 5.407672 4.697543 28 H 4.201986 4.846942 4.596042 4.712522 3.921462 29 H 5.643477 6.691802 6.424582 5.788529 4.601590 30 H 5.595486 6.700254 6.670284 6.440021 5.256761 6 7 8 9 10 6 C 0.000000 7 H 3.707331 0.000000 8 H 2.654315 2.415629 0.000000 9 H 3.332372 2.562982 1.771488 0.000000 10 H 2.190059 3.980151 3.097484 2.482999 0.000000 11 H 2.183958 4.361196 2.469360 2.574749 1.774703 12 H 2.701246 2.451889 2.982777 4.019269 4.224928 13 H 3.386743 2.600168 4.011855 4.351522 4.263414 14 H 1.080252 4.066529 2.677229 3.841137 3.118988 15 H 3.352574 1.774375 3.067193 2.411993 2.916262 16 C 3.706522 6.511254 5.983169 5.704978 3.263706 17 C 2.439989 5.437950 4.934298 5.002728 2.798782 18 C 2.323957 4.409128 4.479501 4.489725 2.745398 19 C 3.724554 4.843807 5.491627 5.166325 3.610490 20 C 4.563829 5.887098 6.310149 5.655027 3.787297 21 C 4.737021 6.901261 6.869679 6.384721 4.121065 22 H 2.280885 5.759292 4.905742 5.295397 3.226824 23 H 3.734209 6.391510 5.669671 5.175181 2.710835 24 H 4.343488 7.462571 6.735014 6.592881 4.128762 25 H 4.380500 5.516706 6.289325 6.145725 4.627040 26 H 3.991855 4.164972 5.244522 4.791788 3.754910 27 H 5.601459 6.553974 7.242879 6.505475 4.812707 28 H 4.511901 5.562482 5.902372 4.986633 3.235800 29 H 5.212227 7.457739 7.522695 7.215960 4.987442 30 H 5.627376 7.725541 7.634781 6.975358 4.700670 11 12 13 14 15 11 H 0.000000 12 H 4.396130 0.000000 13 H 5.091630 1.775440 0.000000 14 H 2.518220 2.713351 3.880249 0.000000 15 H 3.983946 3.086898 2.432871 4.133638 0.000000 16 C 4.343370 5.801965 5.423982 4.532614 5.188899 17 C 3.698769 4.402979 4.217151 3.228709 4.370252 18 C 3.926050 3.488437 2.934133 3.240170 3.289308 19 C 5.113332 4.317256 3.135158 4.671596 3.435053 20 C 5.445841 5.682307 4.574905 5.587092 4.253326 21 C 5.533605 6.350147 5.541399 5.659824 5.377149 22 H 3.589253 4.419741 4.631147 2.735780 4.973211 23 H 3.789068 6.037225 5.748230 4.598809 5.035086 24 H 4.911361 6.550652 6.316755 4.999166 6.231790 25 H 6.013287 4.642639 3.384558 5.199644 4.287263 26 H 5.290743 4.058598 2.605819 4.934673 2.720174 27 H 6.510697 6.444482 5.127878 6.616908 4.895000 28 H 4.980692 5.773325 4.753316 5.584516 3.836296 29 H 6.302403 6.608450 5.761313 6.039552 6.026421 30 H 6.115332 7.365664 6.536171 6.561719 6.119055 16 17 18 19 20 16 C 0.000000 17 C 1.490792 0.000000 18 C 2.502698 1.381192 0.000000 19 C 3.010147 2.524040 1.496764 0.000000 20 C 2.541861 2.882804 2.494691 1.538733 0.000000 21 C 1.534685 2.498495 2.867082 2.544470 1.536662 22 H 2.193157 1.088157 2.176319 3.498128 3.965066 23 H 1.113085 2.116223 2.992371 3.529640 2.891720 24 H 1.106672 2.158934 3.390960 3.972187 3.496977 25 H 3.542242 3.025657 2.130640 1.110077 2.185356 26 H 3.961121 3.399530 2.158843 1.106296 2.182616 27 H 3.496724 3.918406 3.444977 2.179631 1.105015 28 H 2.811139 3.221742 2.853193 2.171627 1.107084 29 H 2.166906 2.852941 3.203915 2.810885 2.173808 30 H 2.176518 3.446485 3.904061 3.500828 2.177991 21 22 23 24 25 21 C 0.000000 22 H 3.425661 0.000000 23 H 2.183254 2.725364 0.000000 24 H 2.179414 2.407189 1.769045 0.000000 25 H 2.903304 3.863266 4.289196 4.318793 0.000000 26 H 3.497222 4.322849 4.287798 4.984475 1.770361 27 H 2.176564 4.984087 3.870610 4.332004 2.458454 28 H 2.174175 4.285041 2.717480 3.842984 3.084898 29 H 1.107571 3.632612 3.085088 2.449513 2.729610 30 H 1.105034 4.306252 2.463399 2.552704 3.880152 26 27 28 29 30 26 H 0.000000 27 H 2.567441 0.000000 28 H 2.444631 1.770808 0.000000 29 H 3.847147 2.504824 3.088345 0.000000 30 H 4.334849 2.496662 2.507120 1.770941 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7521152 0.6532458 0.5826913 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.7117038343 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_bis_cyclohexane\bis_cyclohexene_IRC_attempt1.chk" B after Tr= 0.000130 0.000184 -0.000229 Rot= 1.000000 -0.000016 -0.000038 -0.000020 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.856955067387E-01 A.U. after 14 cycles NFock= 13 Conv=0.89D-08 -V/T= 1.0020 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.93D-03 Max=1.08D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.55D-03 Max=3.26D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.53D-04 Max=4.06D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.84D-05 Max=1.19D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.35D-05 Max=2.14D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=3.31D-06 Max=5.35D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=5.96D-07 Max=9.24D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 72 RMS=1.37D-07 Max=2.21D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 23 RMS=2.28D-08 Max=2.90D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=3.49D-09 Max=3.31D-08 NDo= 93 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 0.000875231 -0.000964777 0.001011374 2 6 -0.000234411 0.000410995 -0.001060898 3 6 -0.000553847 0.000221937 0.000404804 4 6 -0.000721033 0.000344700 0.000888879 5 6 0.001048789 -0.002296589 0.001141849 6 6 0.008615372 0.001984565 0.001427529 7 1 -0.000050869 0.000025474 0.000065524 8 1 0.000082926 0.000060102 -0.000254144 9 1 -0.000189239 0.000102283 -0.000114868 10 1 -0.000103289 -0.000096780 0.000337608 11 1 0.000058949 -0.000061042 0.000029152 12 1 -0.000000816 0.000196449 0.000048679 13 1 -0.000211166 -0.000020700 0.000012674 14 1 0.001352272 0.000685967 -0.000227133 15 1 -0.000051206 0.000041534 0.000058900 16 6 -0.004165421 0.000950359 0.000835582 17 6 -0.003176146 0.000304441 -0.000925525 18 6 -0.000700091 -0.002521998 -0.000755829 19 6 0.000968526 -0.001248250 -0.000816659 20 6 -0.000175569 0.000318391 -0.000425273 21 6 -0.002137285 0.001543893 -0.000661910 22 1 0.000276832 -0.000355069 -0.000900988 23 1 -0.000371471 -0.000062125 0.000127195 24 1 -0.000398774 0.000184411 0.000156296 25 1 0.000168504 -0.000062127 -0.000049348 26 1 0.000141914 -0.000184375 -0.000084803 27 1 0.000086748 0.000108810 -0.000011079 28 1 -0.000072747 -0.000023642 -0.000047412 29 1 -0.000208141 0.000223499 -0.000106846 30 1 -0.000154540 0.000189662 -0.000103331 ------------------------------------------------------------------- Cartesian Forces: Max 0.008615372 RMS 0.001276243 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 90 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000766 at pt 19 Maximum DWI gradient std dev = 0.008097192 at pt 24 Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17515 NET REACTION COORDINATE UP TO THIS POINT = 0.87583 # OF POINTS ALONG THE PATH = 90 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.504416 -1.442791 -0.685424 2 6 0 2.722325 -0.506732 -1.016248 3 6 0 2.535996 0.974409 -0.600390 4 6 0 1.956444 1.205997 0.841313 5 6 0 0.847062 0.220699 0.910582 6 6 0 1.304254 -1.105628 0.754763 7 1 0 3.506576 1.494160 -0.675201 8 1 0 3.619278 -0.912056 -0.511820 9 1 0 2.920882 -0.556125 -2.100328 10 1 0 0.645139 -1.195889 -1.332978 11 1 0 1.758381 -2.497521 -0.867970 12 1 0 2.736284 1.012038 1.600484 13 1 0 1.635261 2.251795 0.965944 14 1 0 1.971765 -1.568567 1.467149 15 1 0 1.855009 1.461537 -1.323213 16 6 0 -2.340995 -1.305667 -0.013647 17 6 0 -1.149567 -0.910203 0.789309 18 6 0 -0.541282 0.314460 0.617182 19 6 0 -1.273699 1.506539 0.084102 20 6 0 -2.359535 1.070390 -0.915412 21 6 0 -3.205890 -0.088510 -0.365597 22 1 0 -0.787706 -1.659303 1.491480 23 1 0 -1.975280 -1.796579 -0.943548 24 1 0 -2.949357 -2.068851 0.507971 25 1 0 -1.734308 2.050923 0.934875 26 1 0 -0.579237 2.221385 -0.395884 27 1 0 -3.011871 1.927552 -1.161974 28 1 0 -1.879025 0.761298 -1.863666 29 1 0 -3.746896 0.246142 0.541097 30 1 0 -3.979303 -0.373745 -1.101514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.571290 0.000000 3 C 2.629495 1.549656 0.000000 4 C 3.090524 2.640179 1.570993 0.000000 5 C 2.397196 2.785398 2.388223 1.485375 0.000000 6 C 1.492610 2.346504 2.771314 2.403426 1.411541 7 H 3.554494 2.175990 1.103524 2.187639 3.348048 8 H 2.187340 1.106011 2.177176 3.013658 3.315350 9 H 2.189636 1.103220 2.177266 3.562087 3.737614 10 H 1.103922 2.211324 2.970222 3.495157 2.661026 11 H 1.100126 2.216848 3.567994 4.083739 3.373792 12 H 3.573382 3.025581 2.210289 1.105491 2.161329 13 H 4.048963 3.566548 2.212790 1.101083 2.179374 14 H 2.206310 2.803229 3.325628 2.844313 2.185452 15 H 2.994129 2.172682 1.106124 2.181917 2.746903 16 C 3.906056 5.223094 5.415538 5.050485 3.653450 17 C 3.082550 4.291197 4.366508 3.758765 2.297863 18 C 2.994928 3.740799 3.374559 2.661524 1.422101 19 C 4.124153 4.607845 3.907104 3.331294 2.614207 20 C 4.615094 5.321915 4.906594 4.661775 3.786620 21 C 4.911553 5.978461 5.844157 5.457296 4.260360 22 H 3.168535 4.465135 4.728567 4.020326 2.558186 23 H 3.507147 4.872010 5.305445 5.259245 3.933551 24 H 4.653197 6.077124 6.370164 5.907846 4.451622 25 H 5.031972 5.496367 4.663841 3.787388 3.164455 26 H 4.225119 4.327561 3.361762 2.998558 2.782790 27 H 5.655366 6.231210 5.657092 5.405364 4.701085 28 H 4.206416 4.847519 4.597139 4.714392 3.926863 29 H 5.650941 6.696489 6.427138 5.791334 4.608863 30 H 5.602425 6.703490 6.672163 6.442303 5.262670 6 7 8 9 10 6 C 0.000000 7 H 3.695121 0.000000 8 H 2.645948 2.414388 0.000000 9 H 3.326708 2.564701 1.771384 0.000000 10 H 2.191174 3.982067 3.098445 2.485383 0.000000 11 H 2.185603 4.361980 2.470523 2.576652 1.774763 12 H 2.692668 2.450415 2.990592 4.023582 4.225284 13 H 3.380303 2.601767 4.016225 4.351926 4.260505 14 H 1.080452 4.040496 2.657371 3.827891 3.120823 15 H 3.348380 1.774446 3.066748 2.410591 2.919896 16 C 3.730725 6.516960 5.993993 5.709938 3.266448 17 C 2.461833 5.441086 4.943159 5.004390 2.794045 18 C 2.332719 4.409887 4.482102 4.486575 2.737129 19 C 3.730823 4.840219 5.490532 5.159537 3.604604 20 C 4.576887 5.886301 6.311829 5.650874 3.786614 21 C 4.757219 6.903470 6.876229 6.384770 4.122201 22 H 2.285958 5.751495 4.898275 5.279366 3.200838 23 H 3.757262 6.399353 5.680480 5.181628 2.716447 24 H 4.368285 7.468201 6.747231 6.599339 4.131775 25 H 4.385101 5.510826 6.287531 6.138399 4.620250 26 H 3.992561 4.159416 5.240173 4.782313 3.749000 27 H 5.612753 6.550949 7.242804 6.499747 4.812364 28 H 4.524915 5.563653 5.904146 4.983043 3.237841 29 H 5.233264 7.459879 7.530643 7.216649 4.988145 30 H 5.647778 7.727173 7.640416 6.974485 4.702655 11 12 13 14 15 11 H 0.000000 12 H 4.400745 0.000000 13 H 5.092583 1.775357 0.000000 14 H 2.522155 2.694771 3.867765 0.000000 15 H 3.986317 3.086535 2.431674 4.120835 0.000000 16 C 4.353764 5.809986 5.424550 4.567468 5.194115 17 C 3.704364 4.410539 4.217190 3.261230 4.372113 18 C 3.924456 3.492268 2.934661 3.253250 3.289852 19 C 5.111990 4.315543 3.129712 4.679971 3.430943 20 C 5.448804 5.683354 4.570953 5.603646 4.252255 21 C 5.540731 6.355007 5.539564 5.688378 5.378882 22 H 3.571018 4.423398 4.630728 2.761069 4.964482 23 H 3.799639 6.046426 5.750782 4.630617 5.042874 24 H 4.923390 6.558352 6.316363 5.038626 6.236891 25 H 6.011444 4.637727 3.375694 5.207591 4.281300 26 H 5.287286 4.054711 2.599904 4.933785 2.713459 27 H 6.513295 6.442875 5.121426 6.631121 4.891798 28 H 4.984178 5.776182 4.751681 5.599213 3.837373 29 H 6.310407 6.613662 5.759406 6.070735 6.027784 30 H 6.122580 7.370231 6.533848 6.590967 6.120180 16 17 18 19 20 16 C 0.000000 17 C 1.490178 0.000000 18 C 2.502344 1.378200 0.000000 19 C 3.009514 2.520588 1.497218 0.000000 20 C 2.541491 2.879730 2.495260 1.538926 0.000000 21 C 1.534075 2.497489 2.868515 2.545540 1.536771 22 H 2.191614 1.088641 2.172754 3.498493 3.964215 23 H 1.113310 2.114299 2.991441 3.529712 2.892742 24 H 1.106635 2.158903 3.389827 3.971260 3.496963 25 H 3.540404 3.021817 2.130621 1.110103 2.185387 26 H 3.961059 3.396586 2.159654 1.106196 2.182695 27 H 3.496060 3.915167 3.445472 2.179725 1.105017 28 H 2.812176 3.219364 2.853740 2.171544 1.107074 29 H 2.166198 2.853921 3.207245 2.813210 2.173840 30 H 2.176233 3.445346 3.904809 3.501635 2.178029 21 22 23 24 25 21 C 0.000000 22 H 3.429831 0.000000 23 H 2.183101 2.712663 0.000000 24 H 2.179606 2.409929 1.769143 0.000000 25 H 2.904127 3.869320 4.288334 4.316379 0.000000 26 H 3.497976 4.320340 4.288695 4.984029 1.770357 27 H 2.176319 4.985304 3.871871 4.331728 2.458488 28 H 2.174157 4.278702 2.720041 3.844480 3.084787 29 H 1.107598 3.645649 3.084722 2.448746 2.731814 30 H 1.105034 4.308430 2.462828 2.554332 3.881481 26 27 28 29 30 26 H 0.000000 27 H 2.567283 0.000000 28 H 2.444522 1.770836 0.000000 29 H 3.848842 2.503568 3.088239 0.000000 30 H 4.335097 2.497108 2.506067 1.771001 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7534386 0.6518884 0.5818008 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.6264443325 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_bis_cyclohexane\bis_cyclohexene_IRC_attempt1.chk" B after Tr= 0.000094 0.000209 -0.000219 Rot= 1.000000 -0.000008 -0.000038 -0.000017 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.849721787146E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-08 -V/T= 1.0020 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.91D-03 Max=1.08D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.52D-03 Max=3.19D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.44D-04 Max=4.11D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.61D-05 Max=1.18D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.38D-05 Max=2.17D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=3.28D-06 Max=5.42D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=6.11D-07 Max=9.75D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 74 RMS=1.43D-07 Max=2.28D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 18 RMS=2.21D-08 Max=2.61D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=3.17D-09 Max=2.84D-08 NDo= 93 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 0.001178319 -0.001069866 0.001214793 2 6 -0.000258743 0.000521849 -0.001221824 3 6 -0.000622112 0.000299320 0.000429572 4 6 -0.000834401 0.000423335 0.000880581 5 6 0.001056057 -0.002355359 0.001221546 6 6 0.008840113 0.002004661 0.001522436 7 1 -0.000056592 0.000032214 0.000069505 8 1 0.000101413 0.000078482 -0.000302076 9 1 -0.000225402 0.000124098 -0.000133623 10 1 -0.000092993 -0.000129939 0.000367740 11 1 0.000097598 -0.000067782 0.000051998 12 1 -0.000011813 0.000222413 0.000052512 13 1 -0.000236677 -0.000018691 0.000004771 14 1 0.001376929 0.000715564 -0.000225627 15 1 -0.000056796 0.000050490 0.000062254 16 6 -0.004530802 0.001049233 0.000921215 17 6 -0.003101045 0.000012214 -0.001168376 18 6 -0.000585074 -0.002693722 -0.000774917 19 6 0.001103824 -0.001403172 -0.000858242 20 6 -0.000143600 0.000359864 -0.000448046 21 6 -0.002327400 0.001777361 -0.000677638 22 1 0.000234359 -0.000365886 -0.000881029 23 1 -0.000444823 -0.000080150 0.000134031 24 1 -0.000439880 0.000222314 0.000192454 25 1 0.000187960 -0.000067697 -0.000053846 26 1 0.000158580 -0.000205726 -0.000093874 27 1 0.000105621 0.000124219 -0.000012006 28 1 -0.000077394 -0.000028454 -0.000050049 29 1 -0.000226799 0.000254843 -0.000115339 30 1 -0.000168427 0.000213971 -0.000108896 ------------------------------------------------------------------- Cartesian Forces: Max 0.008840113 RMS 0.001335640 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 91 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000614 at pt 33 Maximum DWI gradient std dev = 0.006609820 at pt 47 Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17515 NET REACTION COORDINATE UP TO THIS POINT = 1.05098 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.506811 -1.444822 -0.683081 2 6 0 2.721845 -0.505668 -1.018582 3 6 0 2.534812 0.975022 -0.599606 4 6 0 1.954833 1.206830 0.842881 5 6 0 0.848995 0.216434 0.912835 6 6 0 1.320212 -1.101974 0.757544 7 1 0 3.505306 1.494943 -0.673660 8 1 0 3.621759 -0.910187 -0.518758 9 1 0 2.915651 -0.553228 -2.103498 10 1 0 0.643168 -1.199041 -1.325063 11 1 0 1.760995 -2.499081 -0.866567 12 1 0 2.735979 1.017045 1.601679 13 1 0 1.629906 2.251510 0.965939 14 1 0 2.002290 -1.553800 1.463554 15 1 0 1.853734 1.462734 -1.321869 16 6 0 -2.349443 -1.303680 -0.011917 17 6 0 -1.155097 -0.910252 0.786891 18 6 0 -0.542322 0.309366 0.615763 19 6 0 -1.271584 1.503872 0.082521 20 6 0 -2.359747 1.071074 -0.916230 21 6 0 -3.210221 -0.085102 -0.366812 22 1 0 -0.782329 -1.668545 1.473984 23 1 0 -1.985560 -1.798545 -0.940674 24 1 0 -2.959244 -2.063733 0.512534 25 1 0 -1.730078 2.049410 0.933723 26 1 0 -0.575658 2.216806 -0.397998 27 1 0 -3.009424 1.930417 -1.162254 28 1 0 -1.880701 0.760627 -1.864772 29 1 0 -3.751941 0.251940 0.538588 30 1 0 -3.983064 -0.368904 -1.103890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.571903 0.000000 3 C 2.630476 1.550150 0.000000 4 C 3.092013 2.643104 1.571903 0.000000 5 C 2.395713 2.785565 2.388496 1.486154 0.000000 6 C 1.492570 2.339825 2.762431 2.395956 1.408674 7 H 3.554756 2.176057 1.103476 2.187892 3.347766 8 H 2.187657 1.106032 2.177615 3.019017 3.317673 9 H 2.190287 1.103116 2.177677 3.564004 3.736538 10 H 1.103825 2.212599 2.971726 3.494090 2.655961 11 H 1.099882 2.218116 3.569238 4.085776 3.372246 12 H 3.576558 3.030614 2.210857 1.105433 2.162450 13 H 4.049356 3.568288 2.213415 1.100943 2.180406 14 H 2.205768 2.788788 3.306834 2.829941 2.183371 15 H 2.997046 2.172603 1.106071 2.182166 2.748939 16 C 3.916769 5.231458 5.421606 5.055703 3.660044 17 C 3.087448 4.295824 4.369447 3.762558 2.302536 18 C 2.993847 3.740341 3.374756 2.663233 1.425712 19 C 4.123157 4.604145 3.903029 3.328085 2.616061 20 C 4.618914 5.321576 4.905730 4.661384 3.791031 21 C 4.919273 5.982564 5.846662 5.459874 4.266809 22 H 3.153275 4.454706 4.721403 4.019718 2.555241 23 H 3.519678 4.882342 5.314393 5.266882 3.940856 24 H 4.664568 6.086596 6.376170 5.912180 4.456691 25 H 5.030026 5.491770 4.657756 3.781106 3.164152 26 H 4.222022 4.320939 3.355249 2.993864 2.783776 27 H 5.658465 6.229172 5.654017 5.402591 4.704373 28 H 4.211370 4.847985 4.598191 4.716122 3.932237 29 H 5.659148 6.701392 6.429744 5.794108 4.616269 30 H 5.610117 6.706846 6.674066 6.444492 5.268643 6 7 8 9 10 6 C 0.000000 7 H 3.683335 0.000000 8 H 2.638721 2.412924 0.000000 9 H 3.321463 2.566541 1.771274 0.000000 10 H 2.192046 3.984182 3.099286 2.487411 0.000000 11 H 2.187221 4.362575 2.471437 2.578677 1.774785 12 H 2.684623 2.448962 2.999180 4.028198 4.225720 13 H 3.374195 2.603422 4.020961 4.352142 4.257774 14 H 1.080660 4.015168 2.639409 3.815657 3.122411 15 H 3.344597 1.774515 3.066212 2.408882 2.924128 16 C 3.754880 6.522904 6.005579 5.714814 3.269713 17 C 2.482896 5.444036 4.952078 5.005278 2.788818 18 C 2.341157 4.410385 4.484866 4.482859 2.729008 19 C 3.736776 4.836380 5.489447 5.152016 3.599070 20 C 4.589745 5.885351 6.313620 5.646042 3.786564 21 C 4.777345 6.905722 6.883299 6.384475 4.124040 22 H 2.292371 5.744897 4.893069 5.264729 3.176026 23 H 3.781175 6.408430 5.692910 5.188916 2.723486 24 H 4.393035 7.474064 6.760462 6.606031 4.135436 25 H 4.389366 5.504576 6.285784 6.130353 4.613767 26 H 3.992982 4.153474 5.235550 4.771903 3.743394 27 H 5.623768 6.547524 7.242631 6.493146 4.812633 28 H 4.537804 5.564804 5.905967 4.978774 3.240601 29 H 5.254309 7.462054 7.539229 7.217042 4.989542 30 H 5.668074 7.728823 7.646483 6.973196 4.705323 11 12 13 14 15 11 H 0.000000 12 H 4.405221 0.000000 13 H 5.093464 1.775237 0.000000 14 H 2.526112 2.677055 3.855733 0.000000 15 H 3.988970 3.086118 2.430294 4.108543 0.000000 16 C 4.365216 5.818159 5.425015 4.601864 5.199588 17 C 3.709703 4.418012 4.217231 3.292585 4.373899 18 C 3.923003 3.495726 2.934811 3.265760 3.290252 19 C 5.110865 4.313398 3.123785 4.687735 3.426604 20 C 5.452430 5.684119 4.566543 5.619671 4.251042 21 C 5.548877 6.359793 5.537400 5.716430 5.380666 22 H 3.554781 4.428001 4.630747 2.787002 4.956866 23 H 3.812207 6.056735 5.754104 4.662956 5.051874 24 H 4.936812 6.566049 6.315631 5.077528 6.242256 25 H 6.009776 4.632236 3.366210 5.214826 4.274996 26 H 5.283853 4.050318 2.593461 4.932409 2.706309 27 H 6.516501 6.440747 5.114262 6.644690 4.888201 28 H 4.988393 5.778907 4.749738 5.613550 3.838450 29 H 6.319418 6.618811 5.757185 6.101429 6.029172 30 H 6.130921 7.374720 6.531170 6.619683 6.121325 16 17 18 19 20 16 C 0.000000 17 C 1.489745 0.000000 18 C 2.502316 1.375590 0.000000 19 C 3.008828 2.517479 1.497670 0.000000 20 C 2.541131 2.877057 2.496044 1.539128 0.000000 21 C 1.533564 2.497085 2.870320 2.546576 1.536851 22 H 2.190176 1.089064 2.169396 3.498538 3.963191 23 H 1.113504 2.112632 2.991441 3.530247 2.894016 24 H 1.106610 2.158874 3.388771 3.970001 3.496824 25 H 3.538512 3.018570 2.130637 1.110123 2.185394 26 H 3.960959 3.393848 2.160358 1.106113 2.182713 27 H 3.495459 3.912428 3.446119 2.179791 1.105024 28 H 2.813211 3.217088 2.854461 2.171494 1.107066 29 H 2.165643 2.855861 3.211060 2.815582 2.173863 30 H 2.175990 3.444635 3.905888 3.502425 2.178052 21 22 23 24 25 21 C 0.000000 22 H 3.433726 0.000000 23 H 2.182887 2.700969 0.000000 24 H 2.179728 2.412368 1.769236 0.000000 25 H 2.904885 3.874700 4.287819 4.313490 0.000000 26 H 3.498667 4.317751 4.290147 4.983328 1.770363 27 H 2.176089 4.986203 3.873313 4.331358 2.458455 28 H 2.174113 4.272539 2.722924 3.846017 3.084675 29 H 1.107614 3.658117 3.084284 2.447731 2.734038 30 H 1.105041 4.310360 2.461815 2.556067 3.882790 26 27 28 29 30 26 H 0.000000 27 H 2.566967 0.000000 28 H 2.444385 1.770863 0.000000 29 H 3.850541 2.502295 3.088114 0.000000 30 H 4.335273 2.497650 2.504938 1.771045 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7546570 0.6505263 0.5808916 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.5357347134 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_bis_cyclohexane\bis_cyclohexene_IRC_attempt1.chk" B after Tr= 0.000058 0.000231 -0.000207 Rot= 1.000000 0.000001 -0.000039 -0.000014 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.842267050223E-01 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 1.0019 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.90D-03 Max=1.08D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.49D-03 Max=3.13D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.36D-04 Max=4.16D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.44D-05 Max=1.18D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.40D-05 Max=2.20D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=3.23D-06 Max=5.41D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=6.23D-07 Max=9.55D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 71 RMS=1.43D-07 Max=2.17D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 16 RMS=2.11D-08 Max=2.43D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=2.88D-09 Max=2.49D-08 NDo= 93 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 0.001483620 -0.001154113 0.001401906 2 6 -0.000276475 0.000639054 -0.001355804 3 6 -0.000680271 0.000383530 0.000435664 4 6 -0.000940572 0.000497791 0.000836779 5 6 0.001034489 -0.002349888 0.001259740 6 6 0.008773728 0.001952470 0.001583500 7 1 -0.000061410 0.000039644 0.000071827 8 1 0.000118171 0.000098052 -0.000345259 9 1 -0.000259078 0.000144463 -0.000149214 10 1 -0.000075571 -0.000165431 0.000385905 11 1 0.000141628 -0.000072842 0.000077917 12 1 -0.000024094 0.000243400 0.000054000 13 1 -0.000257543 -0.000015913 -0.000004605 14 1 0.001350784 0.000719638 -0.000213130 15 1 -0.000061004 0.000059505 0.000063036 16 6 -0.004776524 0.001126331 0.000990623 17 6 -0.002937343 -0.000294174 -0.001392654 18 6 -0.000449383 -0.002811562 -0.000783228 19 6 0.001223516 -0.001531810 -0.000875710 20 6 -0.000093855 0.000395184 -0.000455632 21 6 -0.002445191 0.001979653 -0.000661207 22 1 0.000185856 -0.000367345 -0.000840700 23 1 -0.000510342 -0.000097188 0.000138639 24 1 -0.000469226 0.000257512 0.000226585 25 1 0.000204337 -0.000072809 -0.000056279 26 1 0.000172421 -0.000222693 -0.000100003 27 1 0.000123771 0.000136845 -0.000012680 28 1 -0.000079208 -0.000032982 -0.000050953 29 1 -0.000237530 0.000281389 -0.000119402 30 1 -0.000177701 0.000234289 -0.000109662 ------------------------------------------------------------------- Cartesian Forces: Max 0.008773728 RMS 0.001360674 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 92 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000481 at pt 33 Maximum DWI gradient std dev = 0.005658580 at pt 47 Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17515 NET REACTION COORDINATE UP TO THIS POINT = 1.22613 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.509730 -1.446974 -0.680434 2 6 0 2.721339 -0.504398 -1.021113 3 6 0 2.533541 0.975788 -0.598833 4 6 0 1.953051 1.207785 0.844331 5 6 0 0.850849 0.212257 0.915106 6 6 0 1.335723 -1.098502 0.760391 7 1 0 3.503951 1.495884 -0.672096 8 1 0 3.624587 -0.907920 -0.526485 9 1 0 2.909785 -0.549938 -2.106971 10 1 0 0.641626 -1.202941 -1.316928 11 1 0 1.764565 -2.500720 -0.864600 12 1 0 2.735411 1.022411 1.602878 13 1 0 1.624186 2.251296 0.965728 14 1 0 2.031572 -1.539228 1.460272 15 1 0 1.852390 1.464114 -1.320543 16 6 0 -2.358175 -1.301588 -0.010088 17 6 0 -1.160229 -0.910877 0.784133 18 6 0 -0.543094 0.304156 0.614341 19 6 0 -1.269284 1.501018 0.080939 20 6 0 -2.359855 1.071811 -0.917044 21 6 0 -3.214670 -0.081386 -0.367963 22 1 0 -0.778165 -1.677445 1.457375 23 1 0 -1.997050 -1.800854 -0.937763 24 1 0 -2.969587 -2.057962 0.517772 25 1 0 -1.725562 2.047807 0.932548 26 1 0 -0.571834 2.211942 -0.400197 27 1 0 -3.006625 1.933506 -1.162546 28 1 0 -1.882374 0.759867 -1.865877 29 1 0 -3.757099 0.258213 0.536062 30 1 0 -3.986952 -0.363706 -1.106218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.572421 0.000000 3 C 2.631467 1.550657 0.000000 4 C 3.093410 2.646076 1.572741 0.000000 5 C 2.394351 2.785906 2.388816 1.486921 0.000000 6 C 1.492544 2.333805 2.754077 2.388954 1.406104 7 H 3.554912 2.176103 1.103433 2.188114 3.347516 8 H 2.187899 1.106049 2.178066 3.024793 3.320633 9 H 2.190852 1.103029 2.178045 3.565826 3.735386 10 H 1.103758 2.213746 2.973526 3.493204 2.651139 11 H 1.099654 2.219282 3.570443 4.087662 3.370827 12 H 3.579619 3.035898 2.211438 1.105371 2.163552 13 H 4.049710 3.570032 2.213978 1.100820 2.181351 14 H 2.205323 2.775594 3.288949 2.816314 2.181515 15 H 3.000264 2.172503 1.106026 2.182319 2.751065 16 C 3.928255 5.240147 5.427886 5.060993 3.666817 17 C 3.092093 4.300082 4.372189 3.766280 2.307167 18 C 2.992822 3.739651 3.374694 2.664616 1.428979 19 C 4.122289 4.600139 3.898645 3.324485 2.617577 20 C 4.623197 5.321071 4.904672 4.660697 3.795291 21 C 4.927720 5.986798 5.849175 5.462322 4.273282 22 H 3.139714 4.445837 4.715403 4.019939 2.553177 23 H 3.533971 4.893969 5.324553 5.275515 3.949211 24 H 4.676888 6.096586 6.382386 5.916427 4.461782 25 H 5.028152 5.486844 4.651269 3.774336 3.163454 26 H 4.218899 4.313818 3.348266 2.988683 2.784383 27 H 5.661938 6.226793 5.650525 5.399316 4.707382 28 H 4.216846 4.848315 4.599166 4.717663 3.937544 29 H 5.668069 6.706454 6.432344 5.796769 4.623740 30 H 5.618565 6.710305 6.675965 6.446539 5.274638 6 7 8 9 10 6 C 0.000000 7 H 3.672067 0.000000 8 H 2.632731 2.411229 0.000000 9 H 3.316679 2.568518 1.771165 0.000000 10 H 2.192700 3.986523 3.099983 2.489001 0.000000 11 H 2.188770 4.362953 2.472047 2.580806 1.774774 12 H 2.677161 2.447517 3.008488 4.033072 4.226275 13 H 3.368460 2.605117 4.026034 4.352144 4.255313 14 H 1.080869 3.990839 2.623633 3.804625 3.123760 15 H 3.341292 1.774583 3.065575 2.406857 2.929017 16 C 3.778857 6.529060 6.017897 5.719554 3.273587 17 C 2.503107 5.446805 4.961068 5.005374 2.783243 18 C 2.349198 4.410636 4.487781 4.478548 2.721158 19 C 3.742355 4.832273 5.488344 5.143733 3.594023 20 C 4.602320 5.884221 6.315491 5.640488 3.787254 21 C 4.797268 6.907977 6.890844 6.383780 4.126674 22 H 2.299887 5.739441 4.889999 5.251362 3.152414 23 H 3.805837 6.418728 5.706950 5.197005 2.732010 24 H 4.417591 7.480127 6.774673 6.612898 4.139812 25 H 4.393218 5.497936 6.284042 6.121551 4.607719 26 H 3.993091 4.147131 5.230625 4.760539 3.738222 27 H 5.634425 6.543673 7.242324 6.485626 4.813613 28 H 4.550491 5.565908 5.907800 4.973781 3.244154 29 H 5.275209 7.464203 7.548388 7.217068 4.991725 30 H 5.688147 7.730470 7.652959 6.971454 4.708763 11 12 13 14 15 11 H 0.000000 12 H 4.409472 0.000000 13 H 5.094257 1.775089 0.000000 14 H 2.529978 2.660399 3.844295 0.000000 15 H 3.991929 3.085647 2.428738 4.096962 0.000000 16 C 4.377795 5.826427 5.425347 4.635548 5.205310 17 C 3.714881 4.425377 4.217260 3.322587 4.375628 18 C 3.921719 3.498813 2.934609 3.277585 3.290535 19 C 5.110009 4.310795 3.117360 4.694817 3.422041 20 C 5.456791 5.684558 4.561644 5.635050 4.249673 21 C 5.558112 6.364437 5.534859 5.743762 5.382479 22 H 3.540455 4.433465 4.631199 2.813136 4.950357 23 H 3.826866 6.068103 5.758172 4.695616 5.062087 24 H 4.951684 6.573672 6.314516 5.115562 6.247870 25 H 6.008312 4.626128 3.356087 5.221242 4.268355 26 H 5.280493 4.045388 2.586465 4.930552 2.698730 27 H 6.520382 6.438063 5.106364 6.657513 4.884191 28 H 4.993409 5.781448 4.747453 5.627439 3.839507 29 H 6.329481 6.623804 5.754582 6.131367 6.030551 30 H 6.140452 7.379071 6.528098 6.647657 6.122481 16 17 18 19 20 16 C 0.000000 17 C 1.489468 0.000000 18 C 2.502567 1.373314 0.000000 19 C 3.008084 2.514680 1.498116 0.000000 20 C 2.540786 2.874745 2.497010 1.539329 0.000000 21 C 1.533150 2.497220 2.872435 2.547557 1.536901 22 H 2.188869 1.089428 2.166265 3.498343 3.962072 23 H 1.113670 2.111221 2.992337 3.531255 2.895559 24 H 1.106599 2.158825 3.387742 3.968400 3.496563 25 H 3.536553 3.015864 2.130682 1.110137 2.185380 26 H 3.960819 3.391289 2.160963 1.106047 2.182670 27 H 3.494922 3.910147 3.446897 2.179829 1.105034 28 H 2.814238 3.214876 2.855315 2.171469 1.107060 29 H 2.165235 2.858678 3.215286 2.817965 2.173879 30 H 2.175784 3.444297 3.907240 3.503178 2.178059 21 22 23 24 25 21 C 0.000000 22 H 3.437414 0.000000 23 H 2.182623 2.690277 0.000000 24 H 2.179781 2.414534 1.769326 0.000000 25 H 2.905552 3.879498 4.287652 4.310102 0.000000 26 H 3.499282 4.315144 4.292173 4.982365 1.770377 27 H 2.175876 4.986881 3.874947 4.330896 2.458374 28 H 2.174044 4.266587 2.726140 3.847593 3.084568 29 H 1.107618 3.670100 3.083779 2.446462 2.736237 30 H 1.105054 4.312103 2.460382 2.557905 3.884050 26 27 28 29 30 26 H 0.000000 27 H 2.566498 0.000000 28 H 2.444229 1.770888 0.000000 29 H 3.852214 2.501018 3.087971 0.000000 30 H 4.335373 2.498279 2.503746 1.771074 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7557684 0.6491704 0.5799708 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.4406103489 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_bis_cyclohexane\bis_cyclohexene_IRC_attempt1.chk" B after Tr= 0.000025 0.000250 -0.000193 Rot= 1.000000 0.000009 -0.000040 -0.000011 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.834749082598E-01 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 1.0019 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.90D-03 Max=1.07D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.47D-03 Max=3.07D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.29D-04 Max=4.19D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.32D-05 Max=1.18D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.41D-05 Max=2.22D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=3.16D-06 Max=5.34D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=6.26D-07 Max=9.08D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 74 RMS=1.38D-07 Max=1.99D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 15 RMS=2.00D-08 Max=2.30D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=2.63D-09 Max=2.46D-08 NDo= 93 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 0.001777317 -0.001222022 0.001566827 2 6 -0.000289308 0.000758780 -0.001459863 3 6 -0.000731138 0.000471926 0.000425419 4 6 -0.001039861 0.000564902 0.000768627 5 6 0.000994454 -0.002303361 0.001260894 6 6 0.008499834 0.001848267 0.001620141 7 1 -0.000065630 0.000047633 0.000072915 8 1 0.000132374 0.000118271 -0.000382208 9 1 -0.000289285 0.000162648 -0.000161113 10 1 -0.000053170 -0.000201938 0.000393541 11 1 0.000188824 -0.000076398 0.000105280 12 1 -0.000036798 0.000259476 0.000053330 13 1 -0.000274385 -0.000012884 -0.000014448 14 1 0.001289376 0.000703568 -0.000191692 15 1 -0.000064103 0.000068397 0.000061597 16 6 -0.004921891 0.001184539 0.001047204 17 6 -0.002728341 -0.000586384 -0.001591100 18 6 -0.000311562 -0.002889829 -0.000790085 19 6 0.001328042 -0.001634208 -0.000875355 20 6 -0.000030085 0.000424801 -0.000451421 21 6 -0.002498770 0.002150223 -0.000617568 22 1 0.000138564 -0.000363912 -0.000791121 23 1 -0.000566209 -0.000112257 0.000142123 24 1 -0.000488013 0.000288977 0.000257413 25 1 0.000217884 -0.000077567 -0.000056854 26 1 0.000183745 -0.000235486 -0.000103422 27 1 0.000140687 0.000146641 -0.000013255 28 1 -0.000078564 -0.000037143 -0.000050440 29 1 -0.000240881 0.000303328 -0.000119267 30 1 -0.000183107 0.000251011 -0.000106102 ------------------------------------------------------------------- Cartesian Forces: Max 0.008499834 RMS 0.001361699 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 93 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000369 at pt 33 Maximum DWI gradient std dev = 0.004917812 at pt 71 Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17515 NET REACTION COORDINATE UP TO THIS POINT = 1.40127 # OF POINTS ALONG THE PATH = 93 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.513181 -1.449250 -0.677492 2 6 0 2.720807 -0.502904 -1.023818 3 6 0 2.532174 0.976721 -0.598085 4 6 0 1.951084 1.208858 0.845651 5 6 0 0.852622 0.208164 0.917364 6 6 0 1.350700 -1.095242 0.763307 7 1 0 3.502501 1.497007 -0.670512 8 1 0 3.627741 -0.905216 -0.534962 9 1 0 2.903288 -0.546264 -2.110712 10 1 0 0.640578 -1.207649 -1.308666 11 1 0 1.769181 -2.502431 -0.862029 12 1 0 2.734573 1.028107 1.604057 13 1 0 1.618102 2.251150 0.965310 14 1 0 2.059394 -1.525009 1.457405 15 1 0 1.850980 1.465690 -1.319259 16 6 0 -2.367148 -1.299392 -0.008154 17 6 0 -1.164986 -0.912037 0.781044 18 6 0 -0.543616 0.298815 0.612896 19 6 0 -1.266795 1.497986 0.079361 20 6 0 -2.359839 1.072601 -0.917848 21 6 0 -3.219195 -0.077367 -0.369021 22 1 0 -0.775055 -1.686100 1.441581 23 1 0 -2.009687 -1.803493 -0.934798 24 1 0 -2.980320 -2.051552 0.523679 25 1 0 -1.720756 2.046098 0.931370 26 1 0 -0.567763 2.206813 -0.402455 27 1 0 -3.003468 1.936803 -1.162854 28 1 0 -1.884019 0.759015 -1.866969 29 1 0 -3.762291 0.264951 0.533569 30 1 0 -3.990947 -0.358154 -1.108443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.572854 0.000000 3 C 2.632486 1.551168 0.000000 4 C 3.094715 2.649060 1.573508 0.000000 5 C 2.393099 2.786381 2.389175 1.487666 0.000000 6 C 1.492522 2.328492 2.746325 2.382461 1.403810 7 H 3.554978 2.176124 1.103394 2.188304 3.347286 8 H 2.188070 1.106059 2.178518 3.030937 3.324176 9 H 2.191324 1.102959 2.178359 3.567524 3.734118 10 H 1.103716 2.214759 2.975656 3.492566 2.646639 11 H 1.099446 2.220332 3.571599 4.089367 3.369517 12 H 3.582535 3.041367 2.212021 1.105307 2.164623 13 H 4.050032 3.571751 2.214475 1.100713 2.182212 14 H 2.204966 2.763808 3.272188 2.803569 2.179869 15 H 3.003806 2.172383 1.105987 2.182388 2.753283 16 C 3.940486 5.249119 5.434341 5.066304 3.673722 17 C 3.096530 4.303986 4.374745 3.769915 2.311747 18 C 2.991864 3.738723 3.374391 2.665686 1.431922 19 C 4.121564 4.595817 3.893946 3.320473 2.618744 20 C 4.627936 5.320377 4.903390 4.659674 3.799364 21 C 4.936861 5.991115 5.851650 5.464576 4.279721 22 H 3.127713 4.438377 4.710479 4.020914 2.551935 23 H 3.549971 4.906834 5.335865 5.285070 3.958545 24 H 4.690110 6.107037 6.388770 5.920531 4.466850 25 H 5.026354 5.481574 4.644374 3.767058 3.162352 26 H 4.215776 4.306199 3.340809 2.982998 2.784603 27 H 5.665779 6.224052 5.646597 5.395516 4.710089 28 H 4.222826 4.848481 4.600024 4.718971 3.942735 29 H 5.677655 6.711603 6.434870 5.799226 4.631193 30 H 5.627755 6.713847 6.677833 6.448391 5.280603 6 7 8 9 10 6 C 0.000000 7 H 3.661399 0.000000 8 H 2.628028 2.409302 0.000000 9 H 3.312385 2.570639 1.771064 0.000000 10 H 2.193167 3.989111 3.100521 2.490094 0.000000 11 H 2.190211 4.363093 2.472310 2.583021 1.774737 12 H 2.670314 2.446068 3.018425 4.038145 4.226982 13 H 3.363131 2.606838 4.031391 4.351912 4.253212 14 H 1.081073 3.967766 2.610246 3.794939 3.124886 15 H 3.338523 1.774648 3.064833 2.404519 2.934609 16 C 3.802529 6.535392 6.030887 5.724112 3.278134 17 C 2.522410 5.449398 4.970126 5.004687 2.777469 18 C 2.356789 4.410654 4.490823 4.473628 2.713697 19 C 3.747518 4.827887 5.487190 5.134683 3.589589 20 C 4.614534 5.882884 6.317395 5.634195 3.788770 21 C 4.816864 6.910191 6.898797 6.382644 4.130171 22 H 2.308246 5.735032 4.888877 5.239105 3.129982 23 H 3.831107 6.430191 5.722531 5.205835 2.742027 24 H 4.441811 7.486343 6.789792 6.619876 4.144944 25 H 4.396601 5.490896 6.282261 6.111987 4.602230 26 H 3.992878 4.140378 5.225375 4.748239 3.733612 27 H 5.644659 6.539377 7.241841 6.477178 4.815383 28 H 4.562897 5.566933 5.909604 4.968046 3.248547 29 H 5.295808 7.466256 7.558018 7.216664 4.994761 30 H 5.707884 7.732086 7.659802 6.969247 4.713040 11 12 13 14 15 11 H 0.000000 12 H 4.413418 0.000000 13 H 5.094951 1.774919 0.000000 14 H 2.533645 2.644952 3.833571 0.000000 15 H 3.995214 3.085124 2.427021 4.086267 0.000000 16 C 4.391540 5.834727 5.425514 4.668302 5.211265 17 C 3.719997 4.432614 4.217260 3.351093 4.377317 18 C 3.920640 3.501541 2.934081 3.288646 3.290731 19 C 5.109472 4.307717 3.110432 4.701174 3.417265 20 C 5.461939 5.684630 4.556235 5.649693 4.248135 21 C 5.568473 6.368866 5.531896 5.770182 5.384296 22 H 3.527911 4.439685 4.632059 2.839067 4.944904 23 H 3.843651 6.080439 5.762932 4.728384 5.073472 24 H 4.968022 6.581149 6.312984 5.152457 6.253709 25 H 6.007084 4.619390 3.345321 5.226763 4.261396 26 H 5.277262 4.039909 2.578905 4.928238 2.690745 27 H 6.524989 6.434799 5.097726 6.669519 4.879762 28 H 4.999281 5.783756 4.744800 5.640810 3.840520 29 H 6.340606 6.628544 5.751523 6.160313 6.031878 30 H 6.151237 7.383224 6.524595 6.674710 6.123639 16 17 18 19 20 16 C 0.000000 17 C 1.489319 0.000000 18 C 2.503046 1.371327 0.000000 19 C 3.007285 2.512158 1.498552 0.000000 20 C 2.540462 2.872751 2.498117 1.539521 0.000000 21 C 1.532825 2.497819 2.874786 2.548460 1.536922 22 H 2.187701 1.089738 2.163370 3.497979 3.960919 23 H 1.113807 2.110054 2.994064 3.532729 2.897379 24 H 1.106604 2.158743 3.386696 3.966461 3.496188 25 H 3.534520 3.013642 2.130746 1.110147 2.185345 26 H 3.960648 3.388889 2.161476 1.105996 2.182569 27 H 3.494452 3.908280 3.447777 2.179838 1.105049 28 H 2.815252 3.212693 2.856256 2.171462 1.107055 29 H 2.164961 2.862262 3.219830 2.820316 2.173886 30 H 2.175612 3.444271 3.908798 3.503875 2.178049 21 22 23 24 25 21 C 0.000000 22 H 3.440948 0.000000 23 H 2.182321 2.680536 0.000000 24 H 2.179767 2.416463 1.769412 0.000000 25 H 2.906104 3.883808 4.287821 4.306211 0.000000 26 H 3.499812 4.312564 4.294774 4.981148 1.770399 27 H 2.175681 4.987418 3.876780 4.330348 2.458266 28 H 2.173954 4.260856 2.729685 3.849203 3.084468 29 H 1.107612 3.681666 3.083210 2.444947 2.738356 30 H 1.105073 4.313702 2.458566 2.559842 3.885232 26 27 28 29 30 26 H 0.000000 27 H 2.565886 0.000000 28 H 2.444065 1.770912 0.000000 29 H 3.853827 2.499751 3.087813 0.000000 30 H 4.335396 2.498980 2.502513 1.771087 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7567717 0.6478327 0.5790458 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.3422593327 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_bis_cyclohexane\bis_cyclohexene_IRC_attempt1.chk" B after Tr= -0.000004 0.000267 -0.000178 Rot= 1.000000 0.000017 -0.000040 -0.000008 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.827273982824E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 1.0019 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.89D-03 Max=1.06D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.45D-03 Max=3.02D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.24D-04 Max=4.21D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.23D-05 Max=1.18D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.42D-05 Max=2.23D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=3.10D-06 Max=5.23D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=6.22D-07 Max=9.15D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 72 RMS=1.32D-07 Max=1.79D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 11 RMS=1.89D-08 Max=2.19D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=2.45D-09 Max=2.38D-08 NDo= 93 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 0.002049212 -0.001277270 0.001705869 2 6 -0.000298881 0.000876599 -0.001532641 3 6 -0.000777499 0.000561587 0.000402046 4 6 -0.001132715 0.000622028 0.000685706 5 6 0.000943151 -0.002233591 0.001229877 6 6 0.008090564 0.001708993 0.001639510 7 1 -0.000069538 0.000055990 0.000073065 8 1 0.000143454 0.000138551 -0.000411880 9 1 -0.000315148 0.000177974 -0.000168983 10 1 -0.000027814 -0.000238118 0.000392603 11 1 0.000236953 -0.000078608 0.000132301 12 1 -0.000049301 0.000270845 0.000050846 13 1 -0.000287758 -0.000010048 -0.000023886 14 1 0.001206125 0.000673084 -0.000164132 15 1 -0.000066462 0.000076924 0.000058400 16 6 -0.004985630 0.001226203 0.001093426 17 6 -0.002504086 -0.000847757 -0.001759631 18 6 -0.000183366 -0.002937319 -0.000801090 19 6 0.001417234 -0.001710194 -0.000862378 20 6 0.000043574 0.000449071 -0.000438815 21 6 -0.002497987 0.002289848 -0.000552121 22 1 0.000096543 -0.000358194 -0.000739860 23 1 -0.000611605 -0.000124685 0.000145170 24 1 -0.000497629 0.000316033 0.000284027 25 1 0.000228907 -0.000081903 -0.000055945 26 1 0.000192786 -0.000244341 -0.000104491 27 1 0.000155972 0.000153695 -0.000013882 28 1 -0.000075907 -0.000040923 -0.000048840 29 1 -0.000237701 0.000320974 -0.000115438 30 1 -0.000185447 0.000264552 -0.000098832 ------------------------------------------------------------------- Cartesian Forces: Max 0.008090564 RMS 0.001346826 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 94 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000280 at pt 33 Maximum DWI gradient std dev = 0.004333806 at pt 71 Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17515 NET REACTION COORDINATE UP TO THIS POINT = 1.57642 # OF POINTS ALONG THE PATH = 94 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.517160 -1.451652 -0.674271 2 6 0 2.720249 -0.501176 -1.026669 3 6 0 2.530703 0.977832 -0.597379 4 6 0 1.948924 1.210042 0.846830 5 6 0 0.854315 0.204150 0.919574 6 6 0 1.365076 -1.092220 0.766293 7 1 0 3.500945 1.498331 -0.668910 8 1 0 3.631188 -0.902049 -0.544112 9 1 0 2.896191 -0.542230 -2.114676 10 1 0 0.640070 -1.213203 -1.300366 11 1 0 1.774907 -2.504209 -0.858842 12 1 0 2.733459 1.034090 1.605190 13 1 0 1.611663 2.251064 0.964691 14 1 0 2.085608 -1.511276 1.455035 15 1 0 1.849501 1.467470 -1.318039 16 6 0 -2.376314 -1.297099 -0.006114 17 6 0 -1.169393 -0.913683 0.777641 18 6 0 -0.543914 0.293343 0.611403 19 6 0 -1.264117 1.494793 0.077793 20 6 0 -2.359682 1.073442 -0.918636 21 6 0 -3.223745 -0.073057 -0.369961 22 1 0 -0.772835 -1.694590 1.426506 23 1 0 -2.023378 -1.806433 -0.931763 24 1 0 -2.991368 -2.044534 0.530227 25 1 0 -1.715664 2.044277 0.930208 26 1 0 -0.563451 2.201452 -0.404749 27 1 0 -2.999955 1.940284 -1.163185 28 1 0 -1.885612 0.758070 -1.868038 29 1 0 -3.767434 0.272137 0.531160 30 1 0 -3.995027 -0.352254 -1.110510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.573217 0.000000 3 C 2.633548 1.551671 0.000000 4 C 3.095930 2.652019 1.574207 0.000000 5 C 2.391942 2.786944 2.389562 1.488381 0.000000 6 C 1.492496 2.323906 2.739234 2.376504 1.401766 7 H 3.554973 2.176122 1.103361 2.188458 3.347064 8 H 2.188177 1.106061 2.178958 3.037377 3.328224 9 H 2.191699 1.102905 2.178614 3.569074 3.732695 10 H 1.103694 2.215635 2.978141 3.492230 2.642523 11 H 1.099261 2.221256 3.572702 4.090874 3.368302 12 H 3.585281 3.046949 2.212596 1.105243 2.165653 13 H 4.050338 3.573417 2.214908 1.100620 2.182996 14 H 2.204684 2.753530 3.256712 2.791803 2.178414 15 H 3.007684 2.172249 1.105954 2.182387 2.755592 16 C 3.953411 5.258325 5.440930 5.071583 3.680708 17 C 3.100811 4.307553 4.377125 3.773446 2.316267 18 C 2.990985 3.737553 3.373863 2.666460 1.434562 19 C 4.121000 4.591176 3.888929 3.316043 2.619562 20 C 4.633111 5.319473 4.901858 4.658285 3.803217 21 C 4.946646 5.995466 5.854038 5.466574 4.286061 22 H 3.117107 4.432148 4.706518 4.022547 2.551433 23 H 3.567574 4.920844 5.348234 5.295441 3.968754 24 H 4.704163 6.117879 6.395269 5.924440 4.471851 25 H 5.024641 5.475949 4.637075 3.759270 3.160850 26 H 4.212689 4.298100 3.332888 2.976806 2.784440 27 H 5.669973 6.220941 5.642219 5.391180 4.712477 28 H 4.229280 4.848459 4.600729 4.720006 3.947760 29 H 5.687833 6.716761 6.437247 5.801385 4.638540 30 H 5.637658 6.717451 6.679640 6.450001 5.286487 6 7 8 9 10 6 C 0.000000 7 H 3.651397 0.000000 8 H 2.624612 2.407148 0.000000 9 H 3.308593 2.572908 1.770977 0.000000 10 H 2.193480 3.991963 3.100891 2.490661 0.000000 11 H 2.191515 4.362982 2.472196 2.585297 1.774681 12 H 2.664097 2.444603 3.028869 4.043348 4.227867 13 H 3.358231 2.608572 4.036966 4.351437 4.251545 14 H 1.081267 3.946145 2.599340 3.786679 3.125806 15 H 3.336334 1.774708 3.063983 2.401892 2.940926 16 C 3.825780 6.541858 6.044468 5.728453 3.283397 17 C 2.540776 5.451824 4.979232 5.003244 2.771639 18 C 2.363899 4.410452 4.493958 4.468111 2.706725 19 C 3.752243 4.823215 5.485948 5.124895 3.585874 20 C 4.626327 5.881313 6.319285 5.627176 3.791171 21 C 4.836016 6.912315 6.907074 6.381048 4.134568 22 H 2.317195 5.731554 4.889466 5.227777 3.108676 23 H 3.856828 6.442725 5.739539 5.215329 2.753497 24 H 4.465561 7.492660 6.805713 6.626898 4.150846 25 H 4.399482 5.483452 6.280389 6.101684 4.597404 26 H 3.992346 4.133216 5.219783 4.735057 3.729673 27 H 5.654420 6.534626 7.241144 6.467825 4.817996 28 H 4.574959 5.567844 5.911333 4.961577 3.253803 29 H 5.315959 7.468137 7.567994 7.215785 4.998682 30 H 5.727185 7.733646 7.666958 6.966587 4.718199 11 12 13 14 15 11 H 0.000000 12 H 4.416994 0.000000 13 H 5.095542 1.774737 0.000000 14 H 2.537022 2.630807 3.823645 0.000000 15 H 3.998832 3.084553 2.425169 4.076594 0.000000 16 C 4.406461 5.842989 5.425485 4.699955 5.217423 17 C 3.725151 4.439697 4.217213 3.378019 4.378982 18 C 3.919802 3.503925 2.933258 3.298901 3.290860 19 C 5.109302 4.304161 3.103006 4.706793 3.412289 20 C 5.467905 5.684305 4.550308 5.663540 4.246410 21 C 5.579967 6.373011 5.528472 5.795542 5.386084 22 H 3.517000 4.446540 4.633281 2.864457 4.940425 23 H 3.862535 6.093620 5.768306 4.761060 5.085946 24 H 4.985799 6.588408 6.311008 5.187997 6.259734 25 H 6.006122 4.612025 3.333925 5.231354 4.254142 26 H 5.274216 4.033882 2.570788 4.925511 2.682380 27 H 6.530348 6.430950 5.088366 6.680666 4.874911 28 H 5.006030 5.785785 4.741764 5.653612 3.841460 29 H 6.352775 6.632927 5.747938 6.188070 6.033102 30 H 6.163310 7.387117 6.520637 6.700707 6.124784 16 17 18 19 20 16 C 0.000000 17 C 1.489274 0.000000 18 C 2.503701 1.369587 0.000000 19 C 3.006439 2.509883 1.498971 0.000000 20 C 2.540165 2.871029 2.499317 1.539698 0.000000 21 C 1.532580 2.498800 2.877293 2.549270 1.536916 22 H 2.186674 1.090000 2.160711 3.497505 3.959770 23 H 1.113917 2.109112 2.996537 3.534653 2.899475 24 H 1.106622 2.158618 3.385600 3.964206 3.495713 25 H 3.532414 3.011845 2.130823 1.110152 2.185292 26 H 3.960459 3.386632 2.161903 1.105960 2.182414 27 H 3.494050 3.906775 3.448727 2.179822 1.105065 28 H 2.816251 3.210505 2.857228 2.171469 1.107053 29 H 2.164805 2.866485 3.224588 2.822592 2.173883 30 H 2.175466 3.444492 3.910494 3.504499 2.178022 21 22 23 24 25 21 C 0.000000 22 H 3.444361 0.000000 23 H 2.181994 2.671666 0.000000 24 H 2.179693 2.418194 1.769494 0.000000 25 H 2.906518 3.887719 4.288308 4.301835 0.000000 26 H 3.500252 4.310043 4.297938 4.979694 1.770426 27 H 2.175506 4.987872 3.878808 4.329722 2.458152 28 H 2.173847 4.255330 2.733545 3.850839 3.084379 29 H 1.107599 3.692869 3.082585 2.443204 2.740343 30 H 1.105098 4.315187 2.456418 2.561867 3.886307 26 27 28 29 30 26 H 0.000000 27 H 2.565148 0.000000 28 H 2.443906 1.770935 0.000000 29 H 3.855346 2.498508 3.087643 0.000000 30 H 4.335346 2.499735 2.501260 1.771085 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7576679 0.6465250 0.5781240 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.2419375560 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_bis_cyclohexane\bis_cyclohexene_IRC_attempt1.chk" B after Tr= -0.000029 0.000280 -0.000161 Rot= 1.000000 0.000024 -0.000040 -0.000005 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.819908507663E-01 A.U. after 14 cycles NFock= 13 Conv=0.53D-08 -V/T= 1.0019 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.88D-03 Max=1.06D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.44D-03 Max=2.97D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.19D-04 Max=4.23D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.22D-05 Max=1.18D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.43D-05 Max=2.23D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=3.03D-06 Max=5.11D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=6.11D-07 Max=8.99D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 72 RMS=1.25D-07 Max=1.60D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 9 RMS=1.79D-08 Max=2.08D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=2.31D-09 Max=2.26D-08 NDo= 93 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 0.002292543 -0.001322638 0.001817181 2 6 -0.000306398 0.000988092 -0.001574332 3 6 -0.000821811 0.000649483 0.000369129 4 6 -0.001219186 0.000667428 0.000595785 5 6 0.000885321 -0.002153675 0.001172211 6 6 0.007604483 0.001548805 0.001646126 7 1 -0.000073393 0.000064481 0.000072420 8 1 0.000151193 0.000158303 -0.000433720 9 1 -0.000336011 0.000190110 -0.000172811 10 1 -0.000001272 -0.000272672 0.000385200 11 1 0.000283914 -0.000079594 0.000157623 12 1 -0.000061225 0.000277830 0.000046969 13 1 -0.000298190 -0.000007721 -0.000032259 14 1 0.001112027 0.000633481 -0.000133142 15 1 -0.000068451 0.000084787 0.000053910 16 6 -0.004984769 0.001253554 0.001130914 17 6 -0.002283510 -0.001070120 -0.001897100 18 6 -0.000071453 -0.002959765 -0.000818728 19 6 0.001491078 -0.001760278 -0.000841100 20 6 0.000122888 0.000468371 -0.000420788 21 6 -0.002453453 0.002400304 -0.000470337 22 1 0.000061469 -0.000351479 -0.000691369 23 1 -0.000646581 -0.000134108 0.000148106 24 1 -0.000499550 0.000338355 0.000305949 25 1 0.000237469 -0.000085637 -0.000053933 26 1 0.000199726 -0.000249580 -0.000103680 27 1 0.000169355 0.000158187 -0.000014705 28 1 -0.000071696 -0.000044334 -0.000046438 29 1 -0.000229052 0.000334724 -0.000108516 30 1 -0.000185467 0.000275306 -0.000088565 ------------------------------------------------------------------- Cartesian Forces: Max 0.007604483 RMS 0.001322079 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 95 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000211 at pt 33 Maximum DWI gradient std dev = 0.003870178 at pt 71 Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17515 NET REACTION COORDINATE UP TO THIS POINT = 1.75157 # OF POINTS ALONG THE PATH = 95 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.521648 -1.454181 -0.670796 2 6 0 2.719664 -0.499211 -1.029628 3 6 0 2.529119 0.979128 -0.596725 4 6 0 1.946564 1.211324 0.847862 5 6 0 0.855924 0.200207 0.921702 6 6 0 1.378808 -1.089454 0.769348 7 1 0 3.499271 1.499872 -0.667298 8 1 0 3.634882 -0.898401 -0.553834 9 1 0 2.888550 -0.537874 -2.118803 10 1 0 0.640129 -1.219615 -1.292107 11 1 0 1.781767 -2.506042 -0.855052 12 1 0 2.732068 1.040310 1.606253 13 1 0 1.604882 2.251027 0.963891 14 1 0 2.110138 -1.498126 1.453214 15 1 0 1.847947 1.469452 -1.316904 16 6 0 -2.385621 -1.294716 -0.003968 17 6 0 -1.173484 -0.915760 0.773949 18 6 0 -0.544016 0.287745 0.609840 19 6 0 -1.261261 1.491462 0.076238 20 6 0 -2.359370 1.074333 -0.919405 21 6 0 -3.228275 -0.068475 -0.370755 22 1 0 -0.771348 -1.702974 1.412042 23 1 0 -2.038009 -1.809635 -0.928644 24 1 0 -3.002646 -2.036956 0.537367 25 1 0 -1.710304 2.042345 0.929075 26 1 0 -0.558913 2.195898 -0.407055 27 1 0 -2.996100 1.943919 -1.163545 28 1 0 -1.887128 0.757032 -1.869074 29 1 0 -3.772445 0.279741 0.528888 30 1 0 -3.999175 -0.346020 -1.112364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.573522 0.000000 3 C 2.634669 1.552159 0.000000 4 C 3.097061 2.654916 1.574839 0.000000 5 C 2.390865 2.787544 2.389963 1.489062 0.000000 6 C 1.492462 2.320043 2.732838 2.371095 1.399945 7 H 3.554916 2.176097 1.103335 2.188577 3.346839 8 H 2.188224 1.106055 2.179373 3.044028 3.332679 9 H 2.191977 1.102868 2.178809 3.570452 3.731085 10 H 1.103688 2.216381 2.980992 3.492234 2.638827 11 H 1.099102 2.222049 3.573749 4.092174 3.367169 12 H 3.587834 3.052564 2.213153 1.105179 2.166634 13 H 4.050642 3.575006 2.215280 1.100542 2.183709 14 H 2.204466 2.744788 3.242620 2.781065 2.177129 15 H 3.011902 2.172107 1.105925 2.182331 2.757979 16 C 3.966969 5.267708 5.447606 5.076779 3.687720 17 C 3.104983 4.310801 4.379340 3.776856 2.320713 18 C 2.990201 3.736143 3.373125 2.666953 1.436925 19 C 4.120613 4.586227 3.883599 3.311196 2.620042 20 C 4.638696 5.318344 4.900053 4.656508 3.806821 21 C 4.957013 5.999802 5.856289 5.468260 4.292239 22 H 3.107723 4.426959 4.703393 4.024733 2.551577 23 H 3.586641 4.935875 5.361533 5.306504 3.979710 24 H 4.718954 6.129027 6.401825 5.928103 4.476737 25 H 5.023027 5.469976 4.629385 3.750983 3.158964 26 H 4.209676 4.289554 3.324522 2.970121 2.783907 27 H 5.674499 6.217457 5.637389 5.386314 4.714539 28 H 4.236164 4.848231 4.601243 4.720732 3.952571 29 H 5.698522 6.721846 6.439399 5.803158 4.645689 30 H 5.648229 6.721094 6.681357 6.451327 5.292237 6 7 8 9 10 6 C 0.000000 7 H 3.642104 0.000000 8 H 2.622438 2.404782 0.000000 9 H 3.305295 2.575316 1.770909 0.000000 10 H 2.193669 3.995082 3.101092 2.490701 0.000000 11 H 2.192664 4.362616 2.471695 2.587609 1.774613 12 H 2.658500 2.443119 3.039679 4.048604 4.228944 13 H 3.353770 2.610310 4.042683 4.350721 4.250369 14 H 1.081448 3.926099 2.590899 3.779856 3.126545 15 H 3.334747 1.774763 3.063028 2.399011 2.947968 16 C 3.848516 6.548411 6.058537 5.732557 3.289393 17 C 2.558199 5.454090 4.988355 5.001092 2.765882 18 C 2.370521 4.410045 4.497140 4.462022 2.700321 19 C 3.756526 4.818254 5.484583 5.114424 3.582958 20 C 4.637654 5.879483 6.321106 5.619469 3.794483 21 C 4.854632 6.914298 6.915578 6.378993 4.139875 22 H 2.326507 5.728879 4.891510 5.217200 3.088418 23 H 3.882844 6.456206 5.757822 5.225402 2.766342 24 H 4.488732 7.499019 6.822302 6.633903 4.157503 25 H 4.401851 5.475614 6.278377 6.090694 4.593318 26 H 3.991519 4.125655 5.213842 4.721079 3.726492 27 H 5.663678 6.529416 7.240197 6.457624 4.821476 28 H 4.586624 5.568605 5.912944 4.954416 3.259915 29 H 5.335534 7.469767 7.578179 7.214403 5.003488 30 H 5.745975 7.735120 7.674366 6.963510 4.724258 11 12 13 14 15 11 H 0.000000 12 H 4.420149 0.000000 13 H 5.096033 1.774546 0.000000 14 H 2.540043 2.617991 3.814560 0.000000 15 H 4.002779 3.083939 2.423214 4.068024 0.000000 16 C 4.422531 5.851146 5.425234 4.730392 5.223746 17 C 3.730436 4.446603 4.217100 3.403340 4.380633 18 C 3.919237 3.505984 2.932166 3.308345 3.290936 19 C 5.109536 4.300135 3.095099 4.711690 3.407125 20 C 5.474692 5.683560 4.543865 5.676563 4.244484 21 C 5.592567 6.376807 5.524562 5.819744 5.387805 22 H 3.507568 4.453903 4.634807 2.889052 4.936814 23 H 3.883438 6.107498 5.774195 4.793476 5.099393 24 H 5.004946 6.595380 6.308569 5.222037 6.265897 25 H 6.005456 4.604054 3.321930 5.235020 4.246620 26 H 5.271406 4.027326 2.562136 4.922423 2.673672 27 H 6.536462 6.426523 5.078320 6.690947 4.869643 28 H 5.013650 5.787497 4.738338 5.665816 3.842293 29 H 6.365937 6.636857 5.743765 6.214496 6.034166 30 H 6.176665 7.390699 6.516207 6.725566 6.125896 16 17 18 19 20 16 C 0.000000 17 C 1.489309 0.000000 18 C 2.504487 1.368059 0.000000 19 C 3.005563 2.507832 1.499368 0.000000 20 C 2.539903 2.869537 2.500564 1.539853 0.000000 21 C 1.532405 2.500082 2.879879 2.549971 1.536887 22 H 2.185781 1.090221 2.158279 3.496971 3.958648 23 H 1.114003 2.108374 2.999658 3.537000 2.901832 24 H 1.106654 2.158446 3.384427 3.961666 3.495155 25 H 3.530242 3.010420 2.130906 1.110155 2.185226 26 H 3.960269 3.384506 2.162255 1.105936 2.182214 27 H 3.493718 3.905583 3.449713 2.179782 1.105083 28 H 2.817230 3.208285 2.858180 2.171483 1.107053 29 H 2.164747 2.871215 3.229453 2.824749 2.173869 30 H 2.175344 3.444897 3.912259 3.505038 2.177980 21 22 23 24 25 21 C 0.000000 22 H 3.447672 0.000000 23 H 2.181654 2.663572 0.000000 24 H 2.179567 2.419771 1.769574 0.000000 25 H 2.906778 3.891313 4.289087 4.297009 0.000000 26 H 3.500599 4.307603 4.301636 4.978034 1.770459 27 H 2.175351 4.988286 3.881016 4.329032 2.458052 28 H 2.173729 4.249978 2.737691 3.852494 3.084305 29 H 1.107579 3.703741 3.081909 2.441259 2.742143 30 H 1.105125 4.316574 2.453995 2.563971 3.887248 26 27 28 29 30 26 H 0.000000 27 H 2.564303 0.000000 28 H 2.443765 1.770958 0.000000 29 H 3.856739 2.497305 3.087466 0.000000 30 H 4.335229 2.500521 2.500015 1.771071 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7584599 0.6452580 0.5772122 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.1408868413 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_bis_cyclohexane\bis_cyclohexene_IRC_attempt1.chk" B after Tr= -0.000050 0.000290 -0.000143 Rot= 1.000000 0.000031 -0.000041 -0.000003 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.812691481856E-01 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 1.0019 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.87D-03 Max=1.05D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.42D-03 Max=2.92D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.15D-04 Max=4.24D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.25D-05 Max=1.19D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.43D-05 Max=2.22D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.96D-06 Max=4.97D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=5.95D-07 Max=8.68D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 72 RMS=1.19D-07 Max=1.42D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 9 RMS=1.70D-08 Max=1.97D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=2.23D-09 Max=2.09D-08 NDo= 93 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 0.002503711 -0.001360069 0.001900823 2 6 -0.000312493 0.001089431 -0.001586764 3 6 -0.000865960 0.000732601 0.000330065 4 6 -0.001299147 0.000700309 0.000504881 5 6 0.000824022 -0.002072333 0.001093813 6 6 0.007086558 0.001379216 0.001642724 7 1 -0.000077415 0.000072903 0.000071176 8 1 0.000155703 0.000177007 -0.000447711 9 1 -0.000351534 0.000198906 -0.000172851 10 1 0.000025062 -0.000304508 0.000373315 11 1 0.000327954 -0.000079439 0.000180123 12 1 -0.000072336 0.000280883 0.000042153 13 1 -0.000306130 -0.000006086 -0.000039147 14 1 0.001015232 0.000589273 -0.000101175 15 1 -0.000070468 0.000091662 0.000048596 16 6 -0.004934104 0.001268872 0.001160647 17 6 -0.002077321 -0.001251279 -0.002004687 18 6 0.000021531 -0.002961143 -0.000843051 19 6 0.001549719 -0.001785946 -0.000814870 20 6 0.000203864 0.000482980 -0.000399839 21 6 -0.002375684 0.002484112 -0.000377397 22 1 0.000033478 -0.000344280 -0.000647740 23 1 -0.000671804 -0.000140440 0.000151031 24 1 -0.000495221 0.000355940 0.000323099 25 1 0.000243703 -0.000088614 -0.000051213 26 1 0.000204714 -0.000251555 -0.000101470 27 1 0.000180672 0.000160395 -0.000015847 28 1 -0.000066396 -0.000047430 -0.000043491 29 1 -0.000216094 0.000345001 -0.000099153 30 1 -0.000183818 0.000283630 -0.000076042 ------------------------------------------------------------------- Cartesian Forces: Max 0.007086558 RMS 0.001291719 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= -0.0000530208 Current lowest Hessian eigenvalue = 0.0000146799 Pt 96 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000159 at pt 33 Maximum DWI gradient std dev = 0.003511991 at pt 71 Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17515 NET REACTION COORDINATE UP TO THIS POINT = 1.92672 # OF POINTS ALONG THE PATH = 96 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.526620 -1.456835 -0.667097 2 6 0 2.719053 -0.497015 -1.032656 3 6 0 2.527412 0.980610 -0.596134 4 6 0 1.944000 1.212688 0.848746 5 6 0 0.857447 0.196322 0.923716 6 6 0 1.391877 -1.086957 0.772464 7 1 0 3.497461 1.501639 -0.665684 8 1 0 3.638772 -0.894270 -0.564007 9 1 0 2.880439 -0.533247 -2.123028 10 1 0 0.640763 -1.226867 -1.283952 11 1 0 1.789752 -2.507921 -0.850696 12 1 0 2.730405 1.046712 1.607231 13 1 0 1.597778 2.251023 0.962935 14 1 0 2.132982 -1.485616 1.451966 15 1 0 1.846306 1.471623 -1.315867 16 6 0 -2.395019 -1.292255 -0.001720 17 6 0 -1.177288 -0.918212 0.769997 18 6 0 -0.543951 0.282036 0.608187 19 6 0 -1.258237 1.488024 0.074700 20 6 0 -2.358897 1.075269 -0.920150 21 6 0 -3.232742 -0.063644 -0.371384 22 1 0 -0.770451 -1.711293 1.398085 23 1 0 -2.053451 -1.813052 -0.925432 24 1 0 -3.014070 -2.028875 0.545041 25 1 0 -1.704698 2.040312 0.927983 26 1 0 -0.554169 2.190196 -0.409354 27 1 0 -2.991921 1.947676 -1.163947 28 1 0 -1.888549 0.755900 -1.870068 29 1 0 -3.777245 0.287730 0.526800 30 1 0 -4.003372 -0.339473 -1.113959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.573781 0.000000 3 C 2.635860 1.552628 0.000000 4 C 3.098119 2.657718 1.575407 0.000000 5 C 2.389855 2.788132 2.390362 1.489704 0.000000 6 C 1.492415 2.316870 2.727148 2.366226 1.398320 7 H 3.554826 2.176052 1.103315 2.188659 3.346597 8 H 2.188217 1.106041 2.179754 3.050802 3.337435 9 H 2.192163 1.102845 2.178943 3.571644 3.729264 10 H 1.103692 2.217007 2.984207 3.492600 2.635567 11 H 1.098967 2.222713 3.574744 4.093266 3.366105 12 H 3.590183 3.058140 2.213683 1.105116 2.167562 13 H 4.050960 3.576500 2.215595 1.100476 2.184359 14 H 2.204298 2.737546 3.229947 2.771359 2.175995 15 H 3.016450 2.171964 1.105900 2.182233 2.760429 16 C 3.981088 5.277212 5.454317 5.081842 3.694703 17 C 3.109095 4.313749 4.381397 3.780128 2.325072 18 C 2.989529 3.734498 3.372190 2.667186 1.439035 19 C 4.120423 4.580987 3.877966 3.305946 2.620198 20 C 4.644656 5.316983 4.897955 4.654332 3.810152 21 C 4.967892 6.004078 5.858357 5.469588 4.298199 22 H 3.099396 4.422625 4.700973 4.027367 2.552268 23 H 3.607012 4.951792 5.375620 5.318122 3.991273 24 H 4.734381 6.140392 6.408377 5.931477 4.481466 25 H 5.021527 5.463671 4.621326 3.742224 3.156724 26 H 4.206775 4.280606 3.315739 2.962969 2.783033 27 H 5.679328 6.213612 5.632110 5.380934 4.716271 28 H 4.243431 4.847787 4.601533 4.721126 3.957126 29 H 5.709630 6.726782 6.441254 5.804467 4.652555 30 H 5.659416 6.724761 6.682955 6.452336 5.297806 6 7 8 9 10 6 C 0.000000 7 H 3.633536 0.000000 8 H 2.621416 2.402225 0.000000 9 H 3.302467 2.577853 1.770862 0.000000 10 H 2.193763 3.998465 3.101128 2.490242 0.000000 11 H 2.193648 4.362003 2.470817 2.589935 1.774538 12 H 2.653495 2.441613 3.050707 4.053838 4.230213 13 H 3.349744 2.612043 4.048465 4.349775 4.249717 14 H 1.081613 3.907676 2.584809 3.774424 3.127125 15 H 3.333762 1.774810 3.061972 2.395922 2.955707 16 C 3.870671 6.554999 6.072989 5.736418 3.296114 17 C 2.574702 5.456201 4.997456 4.998293 2.760305 18 C 2.376670 4.409443 4.500322 4.455408 2.694536 19 C 3.760386 4.813004 5.483061 5.103349 3.580889 20 C 4.648492 5.877370 6.322812 5.611139 3.798703 21 C 4.872644 6.916094 6.924214 6.376500 4.146072 22 H 2.335992 5.726879 4.894750 5.207209 3.069122 23 H 3.909009 6.470492 5.777213 5.235972 2.780457 24 H 4.511241 7.505359 6.839416 6.640838 4.164881 25 H 4.403723 5.467395 6.276183 6.079091 4.590022 26 H 3.990429 4.117708 5.207552 4.706416 3.724125 27 H 5.672422 6.523749 7.238969 6.446660 4.825819 28 H 4.597857 5.569180 5.914399 4.946628 3.266851 29 H 5.354431 7.471073 7.588430 7.212512 5.009153 30 H 5.764203 7.736481 7.681966 6.960073 4.731211 11 12 13 14 15 11 H 0.000000 12 H 4.422855 0.000000 13 H 5.096436 1.774353 0.000000 14 H 2.542669 2.606474 3.806319 0.000000 15 H 4.007039 3.083291 2.421192 4.060584 0.000000 16 C 4.439698 5.859135 5.424740 4.759557 5.230186 17 C 3.735927 4.453307 4.216902 3.427085 4.382267 18 C 3.918976 3.507738 2.930829 3.317005 3.290962 19 C 5.110203 4.295657 3.086738 4.715905 3.401783 20 C 5.482278 5.682382 4.536925 5.688765 4.242337 21 C 5.606218 6.380198 5.520146 5.842739 5.389418 22 H 3.499467 4.461651 4.636573 2.912689 4.933955 23 H 3.906231 6.121921 5.780494 4.825501 5.113672 24 H 5.025363 6.602005 6.305656 5.254501 6.272138 25 H 6.005107 4.595515 3.309376 5.237797 4.238856 26 H 5.268877 4.020274 2.552989 4.919033 2.664656 27 H 6.543308 6.421540 5.067641 6.700383 4.863964 28 H 5.022105 5.788861 4.734530 5.677412 3.842985 29 H 6.380017 6.640248 5.738955 6.239509 6.035010 30 H 6.191265 7.393925 6.511301 6.749255 6.126954 16 17 18 19 20 16 C 0.000000 17 C 1.489405 0.000000 18 C 2.505360 1.366708 0.000000 19 C 3.004674 2.505985 1.499740 0.000000 20 C 2.539683 2.868234 2.501812 1.539983 0.000000 21 C 1.532291 2.501585 2.882473 2.550556 1.536838 22 H 2.185010 1.090407 2.156061 3.496414 3.957563 23 H 1.114066 2.107815 3.003327 3.539737 2.904432 24 H 1.106698 2.158228 3.383162 3.958883 3.494531 25 H 3.528016 3.009316 2.130995 1.110155 2.185150 26 H 3.960096 3.382506 2.162538 1.105923 2.181976 27 H 3.493454 3.904657 3.450706 2.179722 1.105102 28 H 2.818186 3.206008 2.859062 2.171502 1.107054 29 H 2.164771 2.876320 3.234323 2.826748 2.173842 30 H 2.175239 3.445429 3.914032 3.505484 2.177924 21 22 23 24 25 21 C 0.000000 22 H 3.450890 0.000000 23 H 2.181313 2.656158 0.000000 24 H 2.179400 2.421232 1.769650 0.000000 25 H 2.906872 3.894657 4.290127 4.291781 0.000000 26 H 3.500856 4.305257 4.305831 4.976198 1.770496 27 H 2.175215 4.988686 3.883387 4.328290 2.457986 28 H 2.173606 4.244762 2.742087 3.854156 3.084251 29 H 1.107556 3.714302 3.081189 2.439145 2.743709 30 H 1.105156 4.317873 2.451360 2.566141 3.888033 26 27 28 29 30 26 H 0.000000 27 H 2.563369 0.000000 28 H 2.443657 1.770980 0.000000 29 H 3.857976 2.496153 3.087285 0.000000 30 H 4.335054 2.501316 2.498803 1.771046 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7591531 0.6440406 0.5763164 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.0402643244 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_bis_cyclohexane\bis_cyclohexene_IRC_attempt1.chk" B after Tr= -0.000067 0.000298 -0.000124 Rot= 1.000000 0.000036 -0.000041 -0.000001 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.805643164187E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 1.0019 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.87D-03 Max=1.04D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.41D-03 Max=2.88D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.11D-04 Max=4.24D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.27D-05 Max=1.19D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.43D-05 Max=2.21D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.89D-06 Max=4.83D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=5.78D-07 Max=8.31D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 72 RMS=1.13D-07 Max=1.26D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 8 RMS=1.63D-08 Max=1.86D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=2.18D-09 Max=1.89D-08 NDo= 93 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 0.002681642 -0.001390596 0.001958258 2 6 -0.000317188 0.001177696 -0.001573047 3 6 -0.000911085 0.000808403 0.000288005 4 6 -0.001372427 0.000720711 0.000417328 5 6 0.000761448 -0.001994847 0.001000766 6 6 0.006568942 0.001209214 0.001630827 7 1 -0.000081756 0.000081063 0.000069331 8 1 0.000157335 0.000194209 -0.000454306 9 1 -0.000361711 0.000204414 -0.000169596 10 1 0.000050218 -0.000332825 0.000358633 11 1 0.000367785 -0.000078254 0.000199132 12 1 -0.000082485 0.000280550 0.000036829 13 1 -0.000311953 -0.000005220 -0.000044361 14 1 0.000921253 0.000543972 -0.000070213 15 1 -0.000072813 0.000097255 0.000042882 16 6 -0.004846153 0.001274386 0.001183284 17 6 -0.001890573 -0.001392845 -0.002085012 18 6 0.000095629 -0.002944496 -0.000872595 19 6 0.001593597 -0.001789671 -0.000786290 20 6 0.000282978 0.000493175 -0.000377912 21 6 -0.002274348 0.002544203 -0.000277952 22 1 0.000011859 -0.000336696 -0.000609519 23 1 -0.000688346 -0.000143814 0.000153817 24 1 -0.000485934 0.000369046 0.000335670 25 1 0.000247771 -0.000090748 -0.000048111 26 1 0.000207890 -0.000250726 -0.000098294 27 1 0.000189891 0.000160639 -0.000017363 28 1 -0.000060423 -0.000050266 -0.000040212 29 1 -0.000199992 0.000352218 -0.000088007 30 1 -0.000181051 0.000289849 -0.000061971 ------------------------------------------------------------------- Cartesian Forces: Max 0.006568942 RMS 0.001258580 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 97 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000120 at pt 33 Maximum DWI gradient std dev = 0.003254163 at pt 71 Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17515 NET REACTION COORDINATE UP TO THIS POINT = 2.10187 # OF POINTS ALONG THE PATH = 97 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.532039 -1.459611 -0.663209 2 6 0 2.718416 -0.494601 -1.035713 3 6 0 2.525569 0.982271 -0.595611 4 6 0 1.941232 1.214116 0.849485 5 6 0 0.858882 0.192483 0.925590 6 6 0 1.404289 -1.084732 0.775635 7 1 0 3.495499 1.503638 -0.664079 8 1 0 3.642806 -0.889661 -0.574506 9 1 0 2.871945 -0.528402 -2.127286 10 1 0 0.641966 -1.234924 -1.275947 11 1 0 1.798822 -2.509833 -0.845826 12 1 0 2.728476 1.053239 1.608110 13 1 0 1.590372 2.251034 0.961852 14 1 0 2.154196 -1.473766 1.451285 15 1 0 1.844561 1.473964 -1.314938 16 6 0 -2.404461 -1.289725 0.000625 17 6 0 -1.180837 -0.920982 0.765817 18 6 0 -0.543748 0.276234 0.606431 19 6 0 -1.255062 1.484509 0.073179 20 6 0 -2.358261 1.076245 -0.920872 21 6 0 -3.237110 -0.058591 -0.371830 22 1 0 -0.770021 -1.719570 1.384541 23 1 0 -2.069578 -1.816634 -0.922120 24 1 0 -3.025557 -2.020354 0.553182 25 1 0 -1.698876 2.038188 0.926938 26 1 0 -0.549245 2.184393 -0.411630 27 1 0 -2.987447 1.951523 -1.164400 28 1 0 -1.889860 0.754673 -1.871012 29 1 0 -3.781769 0.296065 0.524936 30 1 0 -4.007604 -0.332634 -1.115253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.574005 0.000000 3 C 2.637131 1.553072 0.000000 4 C 3.099113 2.660395 1.575914 0.000000 5 C 2.388898 2.788666 2.390745 1.490305 0.000000 6 C 1.492355 2.314338 2.722147 2.361877 1.396865 7 H 3.554718 2.175989 1.103301 2.188708 3.346329 8 H 2.188161 1.106020 2.180090 3.057610 3.342387 9 H 2.192264 1.102835 2.179022 3.572641 3.727217 10 H 1.103704 2.217528 2.987770 3.493330 2.632738 11 H 1.098857 2.223256 3.575690 4.094161 3.365101 12 H 3.592320 3.063611 2.214180 1.105054 2.168436 13 H 4.051310 3.577885 2.215862 1.100422 2.184954 14 H 2.204170 2.731715 3.218667 2.762648 2.174989 15 H 3.021305 2.171828 1.105877 2.182107 2.762919 16 C 3.995693 5.286783 5.461013 5.086731 3.701609 17 C 3.113187 4.316420 4.383299 3.783248 2.329332 18 C 2.988985 3.732631 3.371068 2.667176 1.440919 19 C 4.120441 4.575482 3.872040 3.300312 2.620056 20 C 4.650955 5.315391 4.895551 4.651754 3.813196 21 C 4.979211 6.008255 5.860200 5.470523 4.303892 22 H 3.091979 4.418978 4.699134 4.030347 2.553411 23 H 3.628518 4.968456 5.390348 5.330162 4.003306 24 H 4.750339 6.151888 6.414864 5.934525 4.486001 25 H 5.020157 5.457059 4.612923 3.733026 3.154165 26 H 4.204022 4.271311 3.306573 2.955389 2.781849 27 H 5.684433 6.209424 5.626394 5.375070 4.717682 28 H 4.251027 4.847124 4.601572 4.721172 3.961391 29 H 5.721070 6.731506 6.442749 5.805247 4.659066 30 H 5.671161 6.728440 6.684412 6.453006 5.303157 6 7 8 9 10 6 C 0.000000 7 H 3.625684 0.000000 8 H 2.621428 2.399500 0.000000 9 H 3.300070 2.580500 1.770836 0.000000 10 H 2.193783 4.002093 3.101010 2.489328 0.000000 11 H 2.194471 4.361157 2.469584 2.592258 1.774461 12 H 2.649038 2.440088 3.061809 4.058985 4.231666 13 H 3.346138 2.613764 4.054238 4.348617 4.249603 14 H 1.081763 3.890860 2.580885 3.770285 3.127568 15 H 3.333355 1.774850 3.060824 2.392675 2.964090 16 C 3.892202 6.561572 6.087713 5.740041 3.303537 17 C 2.590326 5.458159 5.006494 4.994918 2.754990 18 C 2.382374 4.408654 4.503460 4.448326 2.689398 19 C 3.763853 4.807467 5.481358 5.091761 3.579688 20 C 4.658834 5.874956 6.324362 5.602265 3.803806 21 C 4.890013 6.917657 6.932892 6.373609 4.153121 22 H 2.345509 5.725432 4.898944 5.197665 3.050703 23 H 3.935201 6.485435 5.797537 5.246962 2.795720 24 H 4.533036 7.511618 6.856909 6.647658 4.172930 25 H 4.405129 5.458811 6.273771 6.066966 4.587538 26 H 3.989119 4.109393 5.200925 4.691191 3.722601 27 H 5.680662 6.517630 7.237440 6.435033 4.830996 28 H 4.608641 5.569535 5.915670 4.938293 3.274559 29 H 5.372583 7.471988 7.598620 7.210127 5.015629 30 H 5.781842 7.737700 7.689698 6.956345 4.739035 11 12 13 14 15 11 H 0.000000 12 H 4.425103 0.000000 13 H 5.096764 1.774160 0.000000 14 H 2.544886 2.596178 3.798891 0.000000 15 H 4.011583 3.082616 2.419137 4.054254 0.000000 16 C 4.457883 5.866900 5.423986 4.787446 5.236685 17 C 3.741685 4.459791 4.216601 3.449331 4.383873 18 C 3.919036 3.509208 2.929271 3.324933 3.290932 19 C 5.111314 4.290755 3.077953 4.719492 3.396269 20 C 5.490621 5.680771 4.529512 5.700171 4.239951 21 C 5.620842 6.383144 5.515220 5.864524 5.390877 22 H 3.492564 4.469668 4.638515 2.935289 4.931722 23 H 3.930758 6.136738 5.787098 4.857044 5.128628 24 H 5.046924 6.608232 6.302267 5.285375 6.278390 25 H 6.005087 4.586455 3.296313 5.239745 4.230876 26 H 5.266659 4.012768 2.543394 4.915402 2.655368 27 H 6.550843 6.416034 5.056390 6.709016 4.857883 28 H 5.031339 5.789858 4.730352 5.688408 3.843501 29 H 6.394923 6.643031 5.733471 6.263075 6.035575 30 H 6.207042 7.396764 6.505924 6.771786 6.127929 16 17 18 19 20 16 C 0.000000 17 C 1.489544 0.000000 18 C 2.506288 1.365509 0.000000 19 C 3.003790 2.504325 1.500084 0.000000 20 C 2.539509 2.867082 2.503024 1.540086 0.000000 21 C 1.532227 2.503241 2.885013 2.551020 1.536774 22 H 2.184349 1.090565 2.154040 3.495863 3.956515 23 H 1.114109 2.107411 3.007444 3.542823 2.907247 24 H 1.106751 2.157967 3.381794 3.955897 3.493858 25 H 3.525749 3.008490 2.131086 1.110152 2.185069 26 H 3.959960 3.380628 2.162765 1.105919 2.181710 27 H 3.493257 3.903954 3.451680 2.179647 1.105121 28 H 2.819114 3.203654 2.859833 2.171522 1.107056 29 H 2.164858 2.881678 3.239107 2.828556 2.173802 30 H 2.175150 3.446039 3.915765 3.505833 2.177856 21 22 23 24 25 21 C 0.000000 22 H 3.454015 0.000000 23 H 2.180978 2.649331 0.000000 24 H 2.179201 2.422617 1.769722 0.000000 25 H 2.906792 3.897809 4.291397 4.286203 0.000000 26 H 3.501026 4.303011 4.310479 4.974222 1.770535 27 H 2.175099 4.989088 3.885896 4.327510 2.457970 28 H 2.173483 4.239639 2.746691 3.855814 3.084220 29 H 1.107530 3.724558 3.080433 2.436894 2.745002 30 H 1.105188 4.319086 2.448572 2.568364 3.888646 26 27 28 29 30 26 H 0.000000 27 H 2.562366 0.000000 28 H 2.443593 1.771002 0.000000 29 H 3.859035 2.495063 3.087103 0.000000 30 H 4.334831 2.502101 2.497649 1.771012 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7597553 0.6428797 0.5754411 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.9410849571 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_bis_cyclohexane\bis_cyclohexene_IRC_attempt1.chk" B after Tr= -0.000080 0.000304 -0.000105 Rot= 1.000000 0.000041 -0.000040 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.798772385179E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 1.0018 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.86D-03 Max=1.04D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.40D-03 Max=2.84D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.12D-04 Max=4.25D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.29D-05 Max=1.20D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.43D-05 Max=2.21D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.82D-06 Max=4.69D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=5.60D-07 Max=7.92D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 73 RMS=1.07D-07 Max=1.15D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 6 RMS=1.57D-08 Max=1.74D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=2.15D-09 Max=1.68D-08 NDo= 93 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 0.002827226 -0.001414624 0.001991918 2 6 -0.000320098 0.001251022 -0.001537238 3 6 -0.000957614 0.000874866 0.000245402 4 6 -0.001438678 0.000729463 0.000336128 5 6 0.000699172 -0.001923884 0.000898892 6 6 0.006072671 0.001045419 0.001611324 7 1 -0.000086494 0.000088821 0.000066902 8 1 0.000156565 0.000209580 -0.000454304 9 1 -0.000366813 0.000206861 -0.000163650 10 1 0.000073592 -0.000357122 0.000342459 11 1 0.000402595 -0.000076154 0.000214388 12 1 -0.000091601 0.000277427 0.000031346 13 1 -0.000315962 -0.000005101 -0.000047912 14 1 0.000833397 0.000500020 -0.000041639 15 1 -0.000075714 0.000101341 0.000037104 16 6 -0.004731024 0.001272284 0.001199139 17 6 -0.001724698 -0.001498499 -0.002141417 18 6 0.000152474 -0.002912521 -0.000905219 19 6 0.001623513 -0.001774686 -0.000757224 20 6 0.000357395 0.000499252 -0.000356382 21 6 -0.002157915 0.002583636 -0.000175907 22 1 -0.000004454 -0.000328729 -0.000576375 23 1 -0.000697428 -0.000144504 0.000156341 24 1 -0.000472882 0.000378070 0.000344077 25 1 0.000249857 -0.000092024 -0.000044890 26 1 0.000209413 -0.000247582 -0.000094543 27 1 0.000197068 0.000159249 -0.000019265 28 1 -0.000054167 -0.000052901 -0.000036769 29 1 -0.000181813 0.000356782 -0.000075692 30 1 -0.000177583 0.000294238 -0.000046992 ------------------------------------------------------------------- Cartesian Forces: Max 0.006072671 RMS 0.001224418 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 98 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000090 at pt 33 Maximum DWI gradient std dev = 0.003089537 at pt 71 Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17516 NET REACTION COORDINATE UP TO THIS POINT = 2.27703 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.537869 -1.462503 -0.659165 2 6 0 2.717756 -0.491989 -1.038761 3 6 0 2.523582 0.984101 -0.595159 4 6 0 1.938264 1.215590 0.850087 5 6 0 0.860228 0.188676 0.927304 6 6 0 1.416071 -1.082773 0.778847 7 1 0 3.493366 1.505871 -0.662498 8 1 0 3.646936 -0.884593 -0.585207 9 1 0 2.863159 -0.523396 -2.131518 10 1 0 0.643720 -1.243729 -1.268126 11 1 0 1.808912 -2.511763 -0.840504 12 1 0 2.726289 1.059840 1.608885 13 1 0 1.582687 2.251044 0.960675 14 1 0 2.173878 -1.462563 1.451149 15 1 0 1.842692 1.476446 -1.314120 16 6 0 -2.413905 -1.287135 0.003060 17 6 0 -1.184163 -0.924019 0.761436 18 6 0 -0.543433 0.270359 0.604560 19 6 0 -1.251754 1.480945 0.071675 20 6 0 -2.357463 1.077255 -0.921572 21 6 0 -3.241352 -0.053339 -0.372082 22 1 0 -0.769958 -1.727814 1.371330 23 1 0 -2.086268 -1.820328 -0.918708 24 1 0 -3.037034 -2.011456 0.561721 25 1 0 -1.692870 2.035988 0.925942 26 1 0 -0.544166 2.178531 -0.413873 27 1 0 -2.982705 1.955428 -1.164916 28 1 0 -1.891053 0.753350 -1.871903 29 1 0 -3.785965 0.304710 0.523329 30 1 0 -4.011864 -0.325526 -1.116217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.574206 0.000000 3 C 2.638484 1.553490 0.000000 4 C 3.100055 2.662928 1.576363 0.000000 5 C 2.387985 2.789109 2.391096 1.490865 0.000000 6 C 1.492283 2.312382 2.717801 2.358015 1.395558 7 H 3.554605 2.175911 1.103294 2.188725 3.346025 8 H 2.188062 1.105994 2.180376 3.064376 3.347438 9 H 2.192291 1.102836 2.179051 3.573440 3.724939 10 H 1.103720 2.217960 2.991654 3.494413 2.630318 11 H 1.098770 2.223688 3.576592 4.094874 3.364152 12 H 3.594246 3.068921 2.214641 1.104995 2.169254 13 H 4.051705 3.579156 2.216088 1.100376 2.185502 14 H 2.204071 2.727172 3.208712 2.754867 2.174093 15 H 3.026434 2.171704 1.105857 2.181965 2.765423 16 C 4.010712 5.296375 5.467646 5.091410 3.708394 17 C 3.117295 4.318835 4.385048 3.786204 2.333482 18 C 2.988583 3.730554 3.369767 2.666939 1.442601 19 C 4.120680 4.569743 3.865835 3.294321 2.619642 20 C 4.657557 5.313578 4.892833 4.648783 3.815946 21 C 4.990902 6.012307 5.861783 5.471042 4.309284 22 H 3.085346 4.415875 4.697762 4.033583 2.554917 23 H 3.650996 4.985734 5.405574 5.342499 4.015681 24 H 4.766723 6.163435 6.421229 5.937220 4.490310 25 H 5.018931 5.450170 4.604202 3.723432 3.151329 26 H 4.201448 4.261725 3.297060 2.947425 2.780396 27 H 5.689783 6.204920 5.620258 5.368756 4.718785 28 H 4.258902 4.846248 4.601339 4.720865 3.965345 29 H 5.732760 6.735966 6.443832 5.805452 4.665165 30 H 5.683409 6.732124 6.685707 6.453326 5.308263 6 7 8 9 10 6 C 0.000000 7 H 3.618523 0.000000 8 H 2.622343 2.396638 0.000000 9 H 3.298059 2.583236 1.770832 0.000000 10 H 2.193749 4.005941 3.100752 2.488018 0.000000 11 H 2.195139 4.360097 2.468033 2.594562 1.774386 12 H 2.645076 2.438551 3.072857 4.063986 4.233287 13 H 3.342926 2.615467 4.059938 4.347273 4.250017 14 H 1.081897 3.875583 2.578894 3.767312 3.127895 15 H 3.333484 1.774880 3.059594 2.389323 2.973045 16 C 3.913096 6.568081 6.102613 5.743442 3.311626 17 C 2.605134 5.459966 5.015429 4.991042 2.749999 18 C 2.387676 4.407682 4.506512 4.440838 2.684911 19 C 3.766966 4.801644 5.479455 5.079759 3.579348 20 C 4.668694 5.872225 6.325725 5.592938 3.809746 21 C 4.906725 6.918951 6.941535 6.370371 4.160974 22 H 2.354959 5.724430 4.903877 5.188459 3.033077 23 H 3.961320 6.500889 5.818630 5.258305 2.812009 24 H 4.554090 7.517740 6.874644 6.654333 4.181591 25 H 4.406111 5.449881 6.271116 6.054413 4.585862 26 H 3.987633 4.100726 5.193980 4.675531 3.721919 27 H 5.688419 6.511069 7.235601 6.422852 4.836964 28 H 4.618971 5.569642 5.916736 4.929505 3.282978 29 H 5.389951 7.472457 7.608634 7.207276 5.022856 30 H 5.798893 7.738756 7.697515 6.952405 4.747698 11 12 13 14 15 11 H 0.000000 12 H 4.426899 0.000000 13 H 5.097033 1.773969 0.000000 14 H 2.546702 2.586998 3.792222 0.000000 15 H 4.016374 3.081925 2.417084 4.048971 0.000000 16 C 4.476997 5.874398 5.422958 4.814092 5.243182 17 C 3.747752 4.466039 4.216180 3.470184 4.385432 18 C 3.919431 3.510417 2.927510 3.332193 3.290831 19 C 5.112872 4.285460 3.068783 4.722514 3.390582 20 C 5.499664 5.678736 4.521660 5.710826 4.237304 21 C 5.636349 6.385619 5.509788 5.885133 5.392140 22 H 3.486740 4.477855 4.640569 2.956839 4.929996 23 H 3.956846 6.151813 5.793908 4.888053 5.144103 24 H 5.069491 6.614023 6.298404 5.314694 6.284582 25 H 6.005401 4.576925 3.282793 5.240939 4.222696 26 H 5.264774 4.004859 2.533406 4.911582 2.645838 27 H 6.559012 6.410044 5.044634 6.716905 4.851406 28 H 5.041279 5.790481 4.725828 5.698825 3.843806 29 H 6.410554 6.645156 5.727295 6.285207 6.035806 30 H 6.223912 7.399197 6.500091 6.793204 6.128792 16 17 18 19 20 16 C 0.000000 17 C 1.489715 0.000000 18 C 2.507240 1.364435 0.000000 19 C 3.002926 2.502836 1.500401 0.000000 20 C 2.539384 2.866050 2.504169 1.540161 0.000000 21 C 1.532205 2.504989 2.887451 2.551361 1.536698 22 H 2.183786 1.090699 2.152196 3.495335 3.955501 23 H 1.114135 2.107141 3.011919 3.546220 2.910248 24 H 1.106812 2.157669 3.380320 3.952750 3.493152 25 H 3.523456 3.007903 2.131182 1.110148 2.184984 26 H 3.959873 3.378870 2.162944 1.105922 2.181424 27 H 3.493124 3.903434 3.452615 2.179560 1.105139 28 H 2.820007 3.201208 2.860460 2.171542 1.107060 29 H 2.164994 2.887185 3.243731 2.830149 2.173749 30 H 2.175074 3.446688 3.917418 3.506085 2.177780 21 22 23 24 25 21 C 0.000000 22 H 3.457042 0.000000 23 H 2.180658 2.643011 0.000000 24 H 2.178981 2.423955 1.769790 0.000000 25 H 2.906535 3.900813 4.292862 4.280331 0.000000 26 H 3.501114 4.300868 4.315531 4.972139 1.770577 27 H 2.175001 4.989496 3.888515 4.326707 2.458017 28 H 2.173365 4.234571 2.751456 3.857454 3.084213 29 H 1.107503 3.734509 3.079646 2.434542 2.745991 30 H 1.105220 4.320215 2.445682 2.570628 3.889073 26 27 28 29 30 26 H 0.000000 27 H 2.561310 0.000000 28 H 2.443583 1.771024 0.000000 29 H 3.859898 2.494047 3.086925 0.000000 30 H 4.334572 2.502856 2.496572 1.770971 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7602761 0.6417796 0.5745898 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.8441856086 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_bis_cyclohexane\bis_cyclohexene_IRC_attempt1.chk" B after Tr= -0.000089 0.000308 -0.000087 Rot= 1.000000 0.000046 -0.000040 0.000001 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.792081564084E-01 A.U. after 13 cycles NFock= 12 Conv=0.91D-08 -V/T= 1.0018 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.85D-03 Max=1.03D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.39D-03 Max=2.81D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.13D-04 Max=4.25D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.29D-05 Max=1.20D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.43D-05 Max=2.20D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.78D-06 Max=4.56D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=5.42D-07 Max=7.53D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 71 RMS=1.03D-07 Max=1.06D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 5 RMS=1.53D-08 Max=1.62D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=2.15D-09 Max=1.45D-08 NDo= 93 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 0.002942593 -0.001432222 0.002004787 2 6 -0.000320608 0.001308646 -0.001483775 3 6 -0.001005358 0.000930634 0.000204041 4 6 -0.001497466 0.000727896 0.000263017 5 6 0.000638377 -0.001860258 0.000793389 6 6 0.005609837 0.000892320 0.001584872 7 1 -0.000091645 0.000096089 0.000063912 8 1 0.000153932 0.000222918 -0.000448703 9 1 -0.000367324 0.000206585 -0.000155666 10 1 0.000094878 -0.000377164 0.000325716 11 1 0.000432014 -0.000073259 0.000225934 12 1 -0.000099651 0.000272104 0.000025977 13 1 -0.000318392 -0.000005640 -0.000049937 14 1 0.000753322 0.000458909 -0.000016248 15 1 -0.000079311 0.000103774 0.000031519 16 6 -0.004596764 0.001264542 0.001208505 17 6 -0.001579069 -0.001572876 -0.002177436 18 6 0.000194481 -0.002867719 -0.000938631 19 6 0.001640564 -0.001744608 -0.000728950 20 6 0.000425006 0.000501509 -0.000336131 21 6 -0.002033332 0.002605361 -0.000074413 22 1 -0.000016578 -0.000320337 -0.000547595 23 1 -0.000700277 -0.000142852 0.000158460 24 1 -0.000457057 0.000383501 0.000348818 25 1 0.000250211 -0.000092496 -0.000041745 26 1 0.000209450 -0.000242616 -0.000090517 27 1 0.000202327 0.000156551 -0.000021506 28 1 -0.000047952 -0.000055381 -0.000033304 29 1 -0.000162479 0.000359052 -0.000062744 30 1 -0.000173729 0.000297037 -0.000031647 ------------------------------------------------------------------- Cartesian Forces: Max 0.005609837 RMS 0.001190226 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 99 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000069 at pt 33 Maximum DWI gradient std dev = 0.003005324 at pt 71 Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17516 NET REACTION COORDINATE UP TO THIS POINT = 2.45219 # OF POINTS ALONG THE PATH = 99 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.544071 -1.465502 -0.654997 2 6 0 2.717080 -0.489201 -1.041766 3 6 0 2.521440 0.986087 -0.594778 4 6 0 1.935100 1.217093 0.850563 5 6 0 0.861483 0.184888 0.928846 6 6 0 1.427259 -1.081069 0.782090 7 1 0 3.491042 1.508339 -0.660955 8 1 0 3.651122 -0.879088 -0.595999 9 1 0 2.854172 -0.518285 -2.135671 10 1 0 0.646001 -1.253217 -1.260507 11 1 0 1.819947 -2.513697 -0.834797 12 1 0 2.723857 1.066472 1.609554 13 1 0 1.574745 2.251035 0.959433 14 1 0 2.192152 -1.451975 1.451516 15 1 0 1.840673 1.479035 -1.313412 16 6 0 -2.423317 -1.284491 0.005576 17 6 0 -1.187294 -0.927273 0.756882 18 6 0 -0.543029 0.264432 0.602570 19 6 0 -1.248332 1.477358 0.070188 20 6 0 -2.356511 1.078295 -0.922250 21 6 0 -3.245449 -0.047912 -0.372133 22 1 0 -0.770181 -1.736027 1.358387 23 1 0 -2.103414 -1.824084 -0.915196 24 1 0 -3.048438 -2.002238 0.570593 25 1 0 -1.686710 2.033726 0.924993 26 1 0 -0.538962 2.172646 -0.416077 27 1 0 -2.977727 1.959366 -1.165506 28 1 0 -1.892127 0.751931 -1.872737 29 1 0 -3.789795 0.313626 0.522004 30 1 0 -4.016144 -0.318171 -1.116828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.574390 0.000000 3 C 2.639917 1.553881 0.000000 4 C 3.100957 2.665303 1.576759 0.000000 5 C 2.387106 2.789435 2.391402 1.491385 0.000000 6 C 1.492198 2.310930 2.714061 2.354600 1.394377 7 H 3.554498 2.175821 1.103293 2.188713 3.345679 8 H 2.187927 1.105964 2.180610 3.071034 3.352504 9 H 2.192254 1.102845 2.179035 3.574048 3.722436 10 H 1.103738 2.218318 2.995822 3.495830 2.628279 11 H 1.098703 2.224021 3.577455 4.095423 3.363250 12 H 3.595967 3.074030 2.215065 1.104939 2.170020 13 H 4.052157 3.580310 2.216280 1.100339 2.186010 14 H 2.203994 2.723773 3.199983 2.747934 2.173289 15 H 3.031795 2.171596 1.105837 2.181816 2.767914 16 C 4.026076 5.305948 5.474173 5.095854 3.715026 17 C 3.121450 4.321015 4.386643 3.788987 2.337512 18 C 2.988333 3.728285 3.368293 2.666494 1.444104 19 C 4.121145 4.563801 3.859366 3.288003 2.618987 20 C 4.664426 5.311558 4.889800 4.645434 3.818405 21 C 5.002907 6.016219 5.863082 5.471134 4.314352 22 H 3.079394 4.413196 4.696757 4.036998 2.556707 23 H 3.674294 5.003508 5.421163 5.355022 4.028285 24 H 4.783441 6.174964 6.427419 5.939540 4.494369 25 H 5.017859 5.443038 4.595190 3.713480 3.148254 26 H 4.199075 4.251908 3.287235 2.939123 2.778713 27 H 5.695349 6.200130 5.613719 5.362031 4.719599 28 H 4.267008 4.845173 4.600823 4.720213 3.968977 29 H 5.744629 6.740128 6.444462 5.805052 4.670811 30 H 5.696108 6.735814 6.686825 6.453291 5.313106 6 7 8 9 10 6 C 0.000000 7 H 3.612009 0.000000 8 H 2.624022 2.393669 0.000000 9 H 3.296382 2.586038 1.770846 0.000000 10 H 2.193674 4.009977 3.100370 2.486374 0.000000 11 H 2.195666 4.358847 2.466206 2.596837 1.774313 12 H 2.641551 2.437012 3.083746 4.068801 4.235055 13 H 3.340078 2.617145 4.065511 4.345772 4.250939 14 H 1.082018 3.861748 2.578587 3.765362 3.128123 15 H 3.334092 1.774902 3.058292 2.385911 2.982489 16 C 3.933356 6.574481 6.117601 5.746642 3.320340 17 C 2.619194 5.461620 5.024229 4.986740 2.745372 18 C 2.392621 4.406532 4.509446 4.433010 2.681064 19 C 3.769767 4.795539 5.477344 5.067439 3.579845 20 C 4.678092 5.869164 6.326882 5.583249 3.816470 21 C 4.922788 6.919945 6.950083 6.366843 4.169574 22 H 2.364283 5.723781 4.909368 5.179505 3.016170 23 H 3.987293 6.516719 5.840342 5.269946 2.829207 24 H 4.574402 7.523674 6.892497 6.660840 4.190805 25 H 4.406719 5.440623 6.268202 6.041526 4.584970 26 H 3.986012 4.091724 5.186739 4.659557 3.722061 27 H 5.695725 6.504074 7.233450 6.410228 4.843668 28 H 4.628857 5.569477 5.917591 4.920359 3.292041 29 H 5.406521 7.472437 7.618382 7.203999 5.030768 30 H 5.815371 7.739625 7.705378 6.948333 4.757158 11 12 13 14 15 11 H 0.000000 12 H 4.428263 0.000000 13 H 5.097260 1.773783 0.000000 14 H 2.548140 2.578810 3.786241 0.000000 15 H 4.021369 3.081225 2.415062 4.044648 0.000000 16 C 4.496939 5.881596 5.421650 4.839560 5.249611 17 C 3.754155 4.472043 4.215629 3.489768 4.386914 18 C 3.920163 3.511385 2.925562 3.338858 3.290636 19 C 5.114866 4.279808 3.059264 4.725038 3.384716 20 C 5.509342 5.676293 4.513405 5.720783 4.234378 21 C 5.652644 6.387608 5.503862 5.904624 5.393163 22 H 3.481894 4.486133 4.642684 2.977378 4.928661 23 H 3.984318 6.167027 5.800835 4.918504 5.159942 24 H 5.092925 6.619351 6.294073 5.342528 6.290640 25 H 6.006043 4.566979 3.268868 5.241460 4.214329 26 H 5.263230 3.996597 2.523079 4.907623 2.636090 27 H 6.567750 6.403614 5.032439 6.724113 4.844541 28 H 5.051845 5.790733 4.720985 5.708694 3.843868 29 H 6.426809 6.646593 5.720418 6.305951 6.035652 30 H 6.241781 7.401216 6.493822 6.813577 6.129511 16 17 18 19 20 16 C 0.000000 17 C 1.489905 0.000000 18 C 2.508196 1.363469 0.000000 19 C 3.002096 2.501504 1.500691 0.000000 20 C 2.539308 2.865109 2.505228 1.540209 0.000000 21 C 1.532218 2.506781 2.889754 2.551582 1.536614 22 H 2.183309 1.090814 2.150510 3.494844 3.954511 23 H 1.114145 2.106986 3.016673 3.549883 2.913402 24 H 1.106880 2.157339 3.378741 3.949479 3.492425 25 H 3.521148 3.007522 2.131283 1.110141 2.184900 26 H 3.959846 3.377227 2.163086 1.105931 2.181123 27 H 3.493052 3.903064 3.453498 2.179467 1.105156 28 H 2.820858 3.198657 2.860920 2.171560 1.107065 29 H 2.165165 2.892751 3.248138 2.831509 2.173682 30 H 2.175009 3.447344 3.918964 3.506240 2.177696 21 22 23 24 25 21 C 0.000000 22 H 3.459968 0.000000 23 H 2.180355 2.637127 0.000000 24 H 2.178746 2.425271 1.769853 0.000000 25 H 2.906100 3.903703 4.294490 4.274215 0.000000 26 H 3.501125 4.298827 4.320936 4.969975 1.770619 27 H 2.174921 4.989912 3.891218 4.325893 2.458138 28 H 2.173256 4.229522 2.756335 3.859063 3.084233 29 H 1.107476 3.744153 3.078836 2.432118 2.746654 30 H 1.105252 4.321259 2.442737 2.572921 3.889308 26 27 28 29 30 26 H 0.000000 27 H 2.560216 0.000000 28 H 2.443634 1.771047 0.000000 29 H 3.860552 2.493111 3.086753 0.000000 30 H 4.334284 2.503569 2.495589 1.770924 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7607265 0.6407423 0.5737645 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.7502153592 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_bis_cyclohexane\bis_cyclohexene_IRC_attempt1.chk" B after Tr= -0.000095 0.000311 -0.000068 Rot= 1.000000 0.000050 -0.000040 0.000002 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.785569955553E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 1.0018 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.84D-03 Max=1.03D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.38D-03 Max=2.78D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.13D-04 Max=4.25D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.30D-05 Max=1.21D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.43D-05 Max=2.19D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.74D-06 Max=4.43D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=5.25D-07 Max=7.15D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 70 RMS=9.85D-08 Max=9.84D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 4 RMS=1.49D-08 Max=1.50D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=2.14D-09 Max=1.48D-08 NDo= 93 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 0.003030637 -0.001443249 0.001999998 2 6 -0.000318121 0.001350710 -0.001417022 3 6 -0.001053696 0.000975039 0.000165047 4 6 -0.001548358 0.000717593 0.000198845 5 6 0.000579973 -0.001803614 0.000688573 6 6 0.005185917 0.000752600 0.001552136 7 1 -0.000097162 0.000102807 0.000060370 8 1 0.000149922 0.000234109 -0.000438571 9 1 -0.000363838 0.000203983 -0.000146265 10 1 0.000113984 -0.000392942 0.000309022 11 1 0.000456026 -0.000069712 0.000234035 12 1 -0.000106628 0.000265121 0.000020899 13 1 -0.000319422 -0.000006736 -0.000050651 14 1 0.000681525 0.000421383 0.000005632 15 1 -0.000083636 0.000104517 0.000026296 16 6 -0.004449623 0.001252813 0.001211685 17 6 -0.001451981 -0.001620769 -0.002196398 18 6 0.000224273 -0.002812471 -0.000970797 19 6 0.001646084 -0.001703027 -0.000702301 20 6 0.000484413 0.000500277 -0.000317595 21 6 -0.001906023 0.002612095 0.000024125 22 1 -0.000025522 -0.000311526 -0.000522355 23 1 -0.000698025 -0.000139213 0.000160061 24 1 -0.000439277 0.000385844 0.000350400 25 1 0.000249020 -0.000092262 -0.000038804 26 1 0.000208193 -0.000236294 -0.000086476 27 1 0.000205828 0.000152834 -0.000024007 28 1 -0.000042029 -0.000057715 -0.000029904 29 1 -0.000142743 0.000359351 -0.000049607 30 1 -0.000169711 0.000298455 -0.000016371 ------------------------------------------------------------------- Cartesian Forces: Max 0.005185917 RMS 0.001156497 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt100 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000054 at pt 28 Maximum DWI gradient std dev = 0.002984256 at pt 71 Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17517 NET REACTION COORDINATE UP TO THIS POINT = 2.62736 # OF POINTS ALONG THE PATH = 100 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.550610 -1.468600 -0.650736 2 6 0 2.716392 -0.486259 -1.044703 3 6 0 2.519134 0.988211 -0.594467 4 6 0 1.931748 1.218608 0.850925 5 6 0 0.862649 0.181109 0.930212 6 6 0 1.437903 -1.079604 0.785351 7 1 0 3.488510 1.511039 -0.659466 8 1 0 3.655330 -0.873177 -0.606784 9 1 0 2.845066 -0.513116 -2.139702 10 1 0 0.648782 -1.263318 -1.253099 11 1 0 1.831841 -2.515622 -0.828767 12 1 0 2.721193 1.073097 1.610117 13 1 0 1.566569 2.250995 0.958152 14 1 0 2.209152 -1.441953 1.452339 15 1 0 1.838480 1.481693 -1.312811 16 6 0 -2.432670 -1.281800 0.008163 17 6 0 -1.190255 -0.930702 0.752179 18 6 0 -0.542556 0.258469 0.600458 19 6 0 -1.244813 1.473770 0.068713 20 6 0 -2.355415 1.079358 -0.922910 21 6 0 -3.249390 -0.042332 -0.371979 22 1 0 -0.770631 -1.744206 1.345658 23 1 0 -2.120921 -1.827858 -0.911589 24 1 0 -3.059717 -1.992754 0.579738 25 1 0 -1.680424 2.031416 0.924089 26 1 0 -0.533657 2.166768 -0.418240 27 1 0 -2.972543 1.963313 -1.166178 28 1 0 -1.893083 0.750413 -1.873514 29 1 0 -3.793235 0.322781 0.520977 30 1 0 -4.020443 -0.310592 -1.117073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.574564 0.000000 3 C 2.641425 1.554248 0.000000 4 C 3.101828 2.667516 1.577105 0.000000 5 C 2.386258 2.789629 2.391652 1.491865 0.000000 6 C 1.492101 2.309911 2.710870 2.351587 1.393305 7 H 3.554402 2.175723 1.103296 2.188676 3.345285 8 H 2.187762 1.105930 2.180792 3.077533 3.357519 9 H 2.192164 1.102861 2.178983 3.574475 3.719717 10 H 1.103756 2.218617 3.000233 3.497553 2.626586 11 H 1.098654 2.224269 3.578283 4.095829 3.362394 12 H 3.597492 3.078910 2.215451 1.104885 2.170737 13 H 4.052674 3.581352 2.216445 1.100308 2.186484 14 H 2.203931 2.721371 3.192366 2.741758 2.172559 15 H 3.037341 2.171508 1.105818 2.181665 2.770364 16 C 4.041728 5.315473 5.480554 5.100042 3.721479 17 C 3.125675 4.322986 4.388081 3.791594 2.341418 18 C 2.988244 3.725845 3.366648 2.665854 1.445450 19 C 4.121837 4.557692 3.852645 3.281387 2.618120 20 C 4.671531 5.309352 4.886452 4.641728 3.820583 21 C 5.015172 6.019983 5.864077 5.470800 4.319086 22 H 3.074038 4.410849 4.696035 4.040530 2.558718 23 H 3.698277 5.021674 5.436996 5.367638 4.041024 24 H 4.800408 6.186418 6.433388 5.941473 4.498162 25 H 5.016949 5.435699 4.585911 3.703214 3.144980 26 H 4.196919 4.241914 3.277131 2.930531 2.776840 27 H 5.701107 6.195090 5.606799 5.354938 4.720149 28 H 4.275304 4.843919 4.600019 4.719227 3.972285 29 H 5.756617 6.743971 6.444611 5.804033 4.675981 30 H 5.709211 6.739514 6.687756 6.452910 5.317682 6 7 8 9 10 6 C 0.000000 7 H 3.606094 0.000000 8 H 2.626334 2.390625 0.000000 9 H 3.294989 2.588885 1.770878 0.000000 10 H 2.193568 4.014164 3.099881 2.484458 0.000000 11 H 2.196067 4.357431 2.464146 2.599078 1.774247 12 H 2.638408 2.435483 3.094389 4.073397 4.236948 13 H 3.337560 2.618794 4.070921 4.344142 4.252336 14 H 1.082125 3.849238 2.579714 3.764290 3.128268 15 H 3.335114 1.774914 3.056931 2.382484 2.992328 16 C 3.953004 6.580733 6.132607 5.749669 3.329635 17 C 2.632582 5.463120 5.032870 4.982085 2.741137 18 C 2.397258 4.405205 4.512239 4.424908 2.677835 19 C 3.772301 4.789152 5.475021 5.054891 3.581137 20 C 4.687060 5.865765 6.327825 5.573289 3.823918 21 C 4.938225 6.920615 6.958491 6.363087 4.178866 22 H 2.373450 5.723410 4.915267 5.170743 2.999921 23 H 4.013069 6.532803 5.862542 5.281840 2.847207 24 H 4.593985 7.529373 6.910364 6.667169 4.200516 25 H 4.407001 5.431051 6.265022 6.028393 4.584825 26 H 3.984296 4.082401 5.179230 4.643381 3.722988 27 H 5.702617 6.496654 7.230995 6.397267 4.851051 28 H 4.638318 5.569022 5.918237 4.910949 3.301682 29 H 5.422304 7.471894 7.627796 7.200345 5.039302 30 H 5.831307 7.740292 7.713260 6.944206 4.767373 11 12 13 14 15 11 H 0.000000 12 H 4.429222 0.000000 13 H 5.097459 1.773600 0.000000 14 H 2.549229 2.571489 3.780873 0.000000 15 H 4.026520 3.080526 2.413096 4.041182 0.000000 16 C 4.517612 5.888472 5.420059 4.863928 5.255909 17 C 3.760907 4.477800 4.214938 3.508214 4.388287 18 C 3.921228 3.512134 2.923442 3.345001 3.290320 19 C 5.117276 4.273835 3.049435 4.727127 3.378663 20 C 5.519588 5.673465 4.504785 5.730103 4.231152 21 C 5.669632 6.389112 5.497460 5.923070 5.393907 22 H 3.477940 4.494438 4.644814 2.996972 4.927610 23 H 4.013004 6.182282 5.807802 4.948395 5.175998 24 H 5.117090 6.624201 6.289286 5.368965 6.296495 25 H 6.007001 4.556670 3.254587 5.241387 4.205782 26 H 5.262023 3.988032 2.512469 4.903564 2.626141 27 H 6.576991 6.396790 5.019868 6.730708 4.837292 28 H 5.062957 5.790626 4.715854 5.718050 3.843660 29 H 6.443587 6.647328 5.712847 6.325375 6.035069 30 H 6.260551 7.402825 6.487141 6.832986 6.130055 16 17 18 19 20 16 C 0.000000 17 C 1.490108 0.000000 18 C 2.509138 1.362594 0.000000 19 C 3.001306 2.500317 1.500957 0.000000 20 C 2.539278 2.864238 2.506186 1.540232 0.000000 21 C 1.532260 2.508579 2.891897 2.551687 1.536524 22 H 2.182908 1.090913 2.148965 3.494396 3.953537 23 H 1.114141 2.106929 3.021636 3.553773 2.916680 24 H 1.106951 2.156983 3.377060 3.946113 3.491685 25 H 3.518835 3.007319 2.131390 1.110133 2.184819 26 H 3.959886 3.375696 2.163200 1.105945 2.180815 27 H 3.493036 3.902815 3.454321 2.179372 1.105171 28 H 2.821657 3.195994 2.861201 2.171577 1.107070 29 H 2.165363 2.898306 3.252286 2.832626 2.173602 30 H 2.174954 3.447985 3.920388 3.506303 2.177609 21 22 23 24 25 21 C 0.000000 22 H 3.462788 0.000000 23 H 2.180074 2.631625 0.000000 24 H 2.178505 2.426586 1.769911 0.000000 25 H 2.905492 3.906503 4.296249 4.267900 0.000000 26 H 3.501067 4.296884 4.326643 4.967752 1.770662 27 H 2.174859 4.990334 3.893977 4.325077 2.458339 28 H 2.173159 4.224463 2.761284 3.860627 3.084279 29 H 1.107450 3.753487 3.078007 2.429651 2.746980 30 H 1.105283 4.322218 2.439775 2.575234 3.889349 26 27 28 29 30 26 H 0.000000 27 H 2.559095 0.000000 28 H 2.443752 1.771069 0.000000 29 H 3.860992 2.492263 3.086589 0.000000 30 H 4.333977 2.504227 2.494713 1.770874 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7611178 0.6397680 0.5729662 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.6596400503 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_bis_cyclohexane\bis_cyclohexene_IRC_attempt1.chk" B after Tr= -0.000100 0.000313 -0.000050 Rot= 1.000000 0.000053 -0.000040 0.000003 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.779235569763E-01 A.U. after 13 cycles NFock= 12 Conv=0.70D-08 -V/T= 1.0018 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.84D-03 Max=1.02D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.38D-03 Max=2.75D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.14D-04 Max=4.24D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.29D-05 Max=1.21D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.43D-05 Max=2.18D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.70D-06 Max=4.31D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=5.10D-07 Max=6.80D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 69 RMS=9.50D-08 Max=9.17D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 3 RMS=1.46D-08 Max=1.38D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=2.14D-09 Max=1.59D-08 NDo= 93 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 0.003094510 -0.001447561 0.001980605 2 6 -0.000312215 0.001378025 -0.001341004 3 6 -0.001101699 0.001008003 0.000129052 4 6 -0.001590985 0.000700154 0.000143688 5 6 0.000524604 -0.001752938 0.000587741 6 6 0.004801859 0.000627472 0.001513886 7 1 -0.000102960 0.000108948 0.000056319 8 1 0.000144995 0.000243209 -0.000424935 9 1 -0.000356972 0.000199470 -0.000135978 10 1 0.000130927 -0.000404638 0.000292735 11 1 0.000474833 -0.000065612 0.000239085 12 1 -0.000112532 0.000256936 0.000016222 13 1 -0.000319190 -0.000008254 -0.000050292 14 1 0.000617781 0.000387647 0.000024025 15 1 -0.000088641 0.000103601 0.000021534 16 6 -0.004294351 0.001238436 0.001209019 17 6 -0.001341307 -0.001646725 -0.002201251 18 6 0.000244331 -0.002748930 -0.001000084 19 6 0.001641476 -0.001653265 -0.000677732 20 6 0.000534841 0.000495903 -0.000300938 21 6 -0.001780003 0.002606216 0.000117969 22 1 -0.000032126 -0.000302323 -0.000499914 23 1 -0.000691658 -0.000133937 0.000161077 24 1 -0.000420188 0.000385576 0.000349319 25 1 0.000246557 -0.000091436 -0.000036152 26 1 0.000205821 -0.000229031 -0.000082576 27 1 0.000207751 0.000148356 -0.000026651 28 1 -0.000036597 -0.000059910 -0.000026644 29 1 -0.000123194 0.000357958 -0.000036628 30 1 -0.000165671 0.000298648 -0.000001498 ------------------------------------------------------------------- Cartesian Forces: Max 0.004801859 RMS 0.001123416 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt101 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 28 Maximum DWI gradient std dev = 0.003008663 at pt 71 Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17517 NET REACTION COORDINATE UP TO THIS POINT = 2.80253 # OF POINTS ALONG THE PATH = 101 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.557453 -1.471786 -0.646407 2 6 0 2.715702 -0.483189 -1.047549 3 6 0 2.516659 0.990456 -0.594222 4 6 0 1.928216 1.220121 0.851185 5 6 0 0.863729 0.177327 0.931402 6 6 0 1.448052 -1.078359 0.788618 7 1 0 3.485752 1.513968 -0.658047 8 1 0 3.659534 -0.866888 -0.617481 9 1 0 2.835916 -0.507936 -2.143580 10 1 0 0.652036 -1.273959 -1.245904 11 1 0 1.844509 -2.517523 -0.822473 12 1 0 2.718311 1.079687 1.610581 13 1 0 1.558180 2.250911 0.956856 14 1 0 2.225012 -1.432444 1.453567 15 1 0 1.836085 1.484382 -1.312309 16 6 0 -2.441943 -1.279065 0.010812 17 6 0 -1.193070 -0.934271 0.747347 18 6 0 -0.542030 0.252487 0.598227 19 6 0 -1.241215 1.470195 0.067249 20 6 0 -2.354187 1.080438 -0.923555 21 6 0 -3.253172 -0.036618 -0.371621 22 1 0 -0.771262 -1.752344 1.333104 23 1 0 -2.138709 -1.831607 -0.907895 24 1 0 -3.070826 -1.983049 0.589102 25 1 0 -1.674038 2.029070 0.923225 26 1 0 -0.528276 2.160920 -0.420366 27 1 0 -2.967180 1.967250 -1.166940 28 1 0 -1.893930 0.748795 -1.874234 29 1 0 -3.796272 0.332144 0.520258 30 1 0 -4.024762 -0.302809 -1.116945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.574732 0.000000 3 C 2.642998 1.554591 0.000000 4 C 3.102678 2.669567 1.577407 0.000000 5 C 2.385436 2.789683 2.391837 1.492310 0.000000 6 C 1.491995 2.309258 2.708166 2.348932 1.392324 7 H 3.554322 2.175620 1.103304 2.188617 3.344841 8 H 2.187575 1.105894 2.180924 3.083837 3.362432 9 H 2.192032 1.102881 2.178902 3.574733 3.716802 10 H 1.103772 2.218869 3.004844 3.499551 2.625206 11 H 1.098620 2.224445 3.579079 4.096111 3.361580 12 H 3.598833 3.083544 2.215803 1.104833 2.171408 13 H 4.053262 3.582290 2.216590 1.100282 2.186930 14 H 2.203877 2.719825 3.185741 2.736249 2.171891 15 H 3.043023 2.171441 1.105799 2.181519 2.772744 16 C 4.057616 5.324927 5.486759 5.103964 3.727738 17 C 3.129992 4.324769 4.389359 3.794024 2.345197 18 C 2.988321 3.723254 3.364835 2.665037 1.446656 19 C 4.122754 4.551447 3.845687 3.274505 2.617070 20 C 4.678845 5.306984 4.882796 4.637692 3.822494 21 C 5.027656 6.023600 5.864757 5.470048 4.323484 22 H 3.069217 4.408762 4.695526 4.044129 2.560896 23 H 3.722830 5.040143 5.452970 5.380268 4.053821 24 H 4.817555 6.197751 6.439098 5.943014 4.501679 25 H 5.016201 5.428187 4.576386 3.692672 3.141542 26 H 4.194987 4.231792 3.266778 2.921694 2.774815 27 H 5.707034 6.189835 5.599520 5.347517 4.720459 28 H 4.283759 4.842510 4.598927 4.717930 3.975281 29 H 5.768677 6.747487 6.444263 5.802394 4.680664 30 H 5.722677 6.743234 6.688494 6.452193 5.321992 6 7 8 9 10 6 C 0.000000 7 H 3.600725 0.000000 8 H 2.629161 2.387535 0.000000 9 H 3.293832 2.591754 1.770924 0.000000 10 H 2.193440 4.018465 3.099301 2.482327 0.000000 11 H 2.196357 4.355874 2.461897 2.601279 1.774186 12 H 2.635592 2.433976 3.104724 4.077757 4.238945 13 H 3.335337 2.620407 4.076138 4.342413 4.254170 14 H 1.082221 3.837933 2.582043 3.763959 3.128341 15 H 3.336480 1.774918 3.055523 2.379076 3.002470 16 C 3.972068 6.586803 6.147574 5.752551 3.339471 17 C 2.645371 5.464466 5.041336 4.977143 2.737308 18 C 2.401630 4.403702 4.514874 4.416590 2.675192 19 C 3.774606 4.782487 5.472490 5.042198 3.583176 20 C 4.695632 5.862024 6.328554 5.563143 3.832033 21 C 4.953068 6.920943 6.966728 6.359164 4.188798 22 H 2.382452 5.723255 4.921460 5.162133 2.984278 23 H 4.038613 6.549035 5.885121 5.293951 2.865917 24 H 4.612865 7.534801 6.928160 6.673313 4.210672 25 H 4.407004 5.421180 6.261577 6.015096 4.585384 26 H 3.982517 4.072770 5.171482 4.627098 3.724654 27 H 5.709134 6.488819 7.228249 6.384066 4.859054 28 H 4.647377 5.568266 5.918684 4.901364 3.311839 29 H 5.437321 7.470808 7.636830 7.196365 5.048399 30 H 5.846737 7.740741 7.721143 6.940097 4.778305 11 12 13 14 15 11 H 0.000000 12 H 4.429808 0.000000 13 H 5.097643 1.773422 0.000000 14 H 2.550007 2.564917 3.776042 0.000000 15 H 4.031780 3.079835 2.411205 4.038466 0.000000 16 C 4.538922 5.895014 5.418184 4.887283 5.262016 17 C 3.768011 4.483314 4.214103 3.525650 4.389515 18 C 3.922616 3.512684 2.921164 3.350690 3.289855 19 C 5.120077 4.267577 3.039331 4.728839 3.372411 20 C 5.530334 5.670280 4.495839 5.738846 4.227609 21 C 5.687223 6.390139 5.490606 5.940551 5.394337 22 H 3.474805 4.502723 4.646925 3.015710 4.926749 23 H 4.042747 6.197499 5.814744 4.977740 5.192140 24 H 5.141860 6.628566 6.284057 5.394105 6.302080 25 H 6.008256 4.546045 3.239998 5.240796 4.197054 26 H 5.261143 3.979213 2.501627 4.899437 2.616002 27 H 6.586669 6.389617 5.006982 6.736753 4.829664 28 H 5.074540 5.790181 4.710467 5.726932 3.843158 29 H 6.460799 6.647362 5.704599 6.343555 6.034020 30 H 6.280128 7.404034 6.480075 6.851516 6.130395 16 17 18 19 20 16 C 0.000000 17 C 1.490319 0.000000 18 C 2.510055 1.361795 0.000000 19 C 3.000560 2.499262 1.501203 0.000000 20 C 2.539291 2.863417 2.507037 1.540230 0.000000 21 C 1.532325 2.510357 2.893869 2.551679 1.536431 22 H 2.182573 1.090997 2.147542 3.493995 3.952570 23 H 1.114126 2.106957 3.026753 3.557850 2.920048 24 H 1.107026 2.156605 3.375280 3.942677 3.490940 25 H 3.516522 3.007267 2.131505 1.110123 2.184742 26 H 3.959992 3.374273 2.163293 1.105962 2.180502 27 H 3.493070 3.902665 3.455081 2.179276 1.105185 28 H 2.822398 3.193212 2.861297 2.171592 1.107075 29 H 2.165579 2.903796 3.256150 2.833495 2.173510 30 H 2.174908 3.448594 3.921681 3.506279 2.177520 21 22 23 24 25 21 C 0.000000 22 H 3.465498 0.000000 23 H 2.179816 2.626456 0.000000 24 H 2.178264 2.427912 1.769965 0.000000 25 H 2.904713 3.909232 4.298109 4.261427 0.000000 26 H 3.500944 4.295036 4.332603 4.965488 1.770704 27 H 2.174813 4.990757 3.896766 4.324268 2.458623 28 H 2.173075 4.219371 2.766261 3.862134 3.084353 29 H 1.107425 3.762511 3.077165 2.427165 2.746965 30 H 1.105312 4.323095 2.436825 2.577556 3.889196 26 27 28 29 30 26 H 0.000000 27 H 2.557956 0.000000 28 H 2.443940 1.771091 0.000000 29 H 3.861217 2.491506 3.086437 0.000000 30 H 4.333658 2.504824 2.493952 1.770820 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7614616 0.6388551 0.5721949 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.5727622264 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_bis_cyclohexane\bis_cyclohexene_IRC_attempt1.chk" B after Tr= -0.000102 0.000314 -0.000033 Rot= 1.000000 0.000056 -0.000039 0.000003 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.773076199779E-01 A.U. after 13 cycles NFock= 12 Conv=0.62D-08 -V/T= 1.0018 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.83D-03 Max=1.02D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.37D-03 Max=2.73D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.14D-04 Max=4.24D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.29D-05 Max=1.21D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.43D-05 Max=2.17D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.66D-06 Max=4.20D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.96D-07 Max=6.47D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 68 RMS=9.19D-08 Max=8.75D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 3 RMS=1.44D-08 Max=1.27D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=2.13D-09 Max=1.67D-08 NDo= 93 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 0.003137301 -0.001445057 0.001949403 2 6 -0.000302587 0.001391884 -0.001259098 3 6 -0.001148356 0.001029948 0.000096267 4 6 -0.001625087 0.000677083 0.000097160 5 6 0.000472742 -0.001707010 0.000493152 6 6 0.004455858 0.000517118 0.001471017 7 1 -0.000108931 0.000114500 0.000051808 8 1 0.000139500 0.000250275 -0.000408693 9 1 -0.000347397 0.000193433 -0.000125254 10 1 0.000145823 -0.000412524 0.000277070 11 1 0.000488824 -0.000061081 0.000241509 12 1 -0.000117390 0.000247916 0.000011989 13 1 -0.000317784 -0.000010073 -0.000049092 14 1 0.000561434 0.000357582 0.000039144 15 1 -0.000094225 0.000101152 0.000017285 16 6 -0.004134502 0.001222361 0.001200943 17 6 -0.001244828 -0.001654774 -0.002194482 18 6 0.000256773 -0.002679027 -0.001025352 19 6 0.001628139 -0.001598159 -0.000655463 20 6 0.000575988 0.000488741 -0.000286073 21 6 -0.001658067 0.002589754 0.000205943 22 1 -0.000037031 -0.000292796 -0.000479620 23 1 -0.000681993 -0.000127353 0.000161459 24 1 -0.000400302 0.000383126 0.000346003 25 1 0.000243046 -0.000090131 -0.000033824 26 1 0.000202509 -0.000221180 -0.000078942 27 1 0.000208280 0.000143335 -0.000029328 28 1 -0.000031781 -0.000061949 -0.000023576 29 1 -0.000104261 0.000355102 -0.000024078 30 1 -0.000161694 0.000297806 0.000012722 ------------------------------------------------------------------- Cartesian Forces: Max 0.004455858 RMS 0.001090997 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt102 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000036 at pt 28 Maximum DWI gradient std dev = 0.003063556 at pt 71 Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17518 NET REACTION COORDINATE UP TO THIS POINT = 2.97771 # OF POINTS ALONG THE PATH = 102 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.564570 -1.475050 -0.642031 2 6 0 2.715018 -0.480011 -1.050289 3 6 0 2.514009 0.992804 -0.594041 4 6 0 1.924515 1.221622 0.851356 5 6 0 0.864725 0.173534 0.932421 6 6 0 1.457755 -1.077313 0.791880 7 1 0 3.482753 1.517123 -0.656715 8 1 0 3.663717 -0.860253 -0.628026 9 1 0 2.826787 -0.502780 -2.147280 10 1 0 0.655738 -1.285072 -1.238919 11 1 0 1.857869 -2.519388 -0.815967 12 1 0 2.715229 1.086217 1.610949 13 1 0 1.549601 2.250773 0.955565 14 1 0 2.239859 -1.423394 1.455151 15 1 0 1.833465 1.487063 -1.311899 16 6 0 -2.451122 -1.276286 0.013515 17 6 0 -1.195760 -0.937949 0.742405 18 6 0 -0.541464 0.246498 0.595880 19 6 0 -1.237551 1.466645 0.065790 20 6 0 -2.352841 1.081532 -0.924186 21 6 0 -3.256794 -0.030786 -0.371062 22 1 0 -0.772042 -1.760434 1.320692 23 1 0 -2.156713 -1.835294 -0.904119 24 1 0 -3.081734 -1.973164 0.598636 25 1 0 -1.667574 2.026697 0.922393 26 1 0 -0.522838 2.155117 -0.422459 27 1 0 -2.961666 1.971163 -1.167795 28 1 0 -1.894680 0.747077 -1.874899 29 1 0 -3.798902 0.341686 0.519850 30 1 0 -4.029102 -0.294837 -1.116442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.574899 0.000000 3 C 2.644625 1.554912 0.000000 4 C 3.103515 2.671461 1.577667 0.000000 5 C 2.384641 2.789596 2.391951 1.492720 0.000000 6 C 1.491879 2.308910 2.705889 2.346594 1.391422 7 H 3.554257 2.175515 1.103315 2.188540 3.344347 8 H 2.187370 1.105858 2.181010 3.089919 3.367205 9 H 2.191866 1.102906 2.178796 3.574839 3.713711 10 H 1.103786 2.219085 3.009611 3.501794 2.624105 11 H 1.098599 2.224561 3.579842 4.096286 3.360807 12 H 3.600003 3.087922 2.216122 1.104783 2.172039 13 H 4.053924 3.583131 2.216720 1.100261 2.187353 14 H 2.203828 2.719003 3.179994 2.731322 2.171272 15 H 3.048793 2.171394 1.105781 2.181380 2.775029 16 C 4.073699 5.334298 5.492760 5.107614 3.733792 17 C 3.134416 4.326389 4.390476 3.796279 2.348851 18 C 2.988567 3.720533 3.362856 2.664055 1.447740 19 C 4.123889 4.545096 3.838503 3.267386 2.615865 20 C 4.686345 5.304480 4.878842 4.633351 3.824157 21 C 5.040325 6.027080 5.865119 5.468893 4.327555 22 H 3.064879 4.406884 4.695174 4.047759 2.563200 23 H 3.747854 5.058845 5.468997 5.392851 4.066615 24 H 4.834823 6.208928 6.444516 5.944161 4.504915 25 H 5.015617 5.420533 4.566634 3.681888 3.137970 26 H 4.193280 4.221585 3.256202 2.912654 2.772670 27 H 5.713110 6.184400 5.591904 5.339807 4.720555 28 H 4.292344 4.840975 4.597555 4.716344 3.977978 29 H 5.780772 6.750679 6.443411 5.800145 4.684859 30 H 5.736474 6.746986 6.689037 6.451157 5.326045 6 7 8 9 10 6 C 0.000000 7 H 3.595852 0.000000 8 H 2.632398 2.384427 0.000000 9 H 3.292871 2.594626 1.770981 0.000000 10 H 2.193294 4.022845 3.098645 2.480031 0.000000 11 H 2.196552 4.354198 2.459500 2.603442 1.774132 12 H 2.633055 2.432504 3.114705 4.081868 4.241022 13 H 3.333375 2.621978 4.081144 4.340612 4.256402 14 H 1.082307 3.827716 2.585367 3.764243 3.128353 15 H 3.338123 1.774915 3.054079 2.375715 3.012822 16 C 3.990584 6.592664 6.162460 5.755316 3.349812 17 C 2.657633 5.465657 5.049618 4.971975 2.733895 18 C 2.405778 4.402024 4.517344 4.408113 2.673105 19 C 3.776719 4.775545 5.469759 5.029429 3.585911 20 C 4.703842 5.857938 6.329077 5.552886 3.840757 21 C 4.967356 6.920919 6.974778 6.355131 4.199323 22 H 2.391295 5.723269 4.927858 5.153649 2.969198 23 H 4.063905 6.565325 5.907989 5.306252 2.885258 24 H 4.631074 7.539927 6.945817 6.679274 4.221229 25 H 4.406767 5.411018 6.257871 6.001702 4.586596 26 H 3.980700 4.062840 5.163522 4.610792 3.727002 27 H 5.715314 6.480578 7.225231 6.370712 4.867621 28 H 4.656063 5.567201 5.918951 4.891685 3.322458 29 H 5.451605 7.469167 7.645453 7.192111 5.058006 30 H 5.861703 7.740964 7.729017 6.936071 4.789915 11 12 13 14 15 11 H 0.000000 12 H 4.430054 0.000000 13 H 5.097823 1.773248 0.000000 14 H 2.550509 2.558984 3.771678 0.000000 15 H 4.037102 3.079160 2.409404 4.036395 0.000000 16 C 4.560783 5.901220 5.416031 4.909711 5.267875 17 C 3.775463 4.488592 4.213122 3.542195 4.390564 18 C 3.924314 3.513053 2.918741 3.355987 3.289211 19 C 5.123239 4.261069 3.028988 4.730226 3.365944 20 C 5.541517 5.666768 4.486607 5.747068 4.223735 21 C 5.705336 6.390706 5.483328 5.957148 5.394421 22 H 3.472428 4.510957 4.648992 3.033682 4.925996 23 H 4.073404 6.212617 5.821609 5.006562 5.208249 24 H 5.167120 6.632448 6.278400 5.418046 6.307337 25 H 6.009787 4.535149 3.225140 5.239752 4.188143 26 H 5.260571 3.970185 2.490603 4.895269 2.605679 27 H 6.596723 6.382138 4.993833 6.742309 4.821659 28 H 5.086526 5.789422 4.704859 5.735381 3.842344 29 H 6.478364 6.646708 5.695695 6.360576 6.032475 30 H 6.300423 7.404861 6.472656 6.869251 6.130502 16 17 18 19 20 16 C 0.000000 17 C 1.490532 0.000000 18 C 2.510939 1.361061 0.000000 19 C 2.999860 2.498325 1.501430 0.000000 20 C 2.539340 2.862632 2.507781 1.540207 0.000000 21 C 1.532409 2.512093 2.895666 2.551565 1.536336 22 H 2.182297 1.091070 2.146228 3.493640 3.951604 23 H 1.114100 2.107059 3.031977 3.562076 2.923480 24 H 1.107103 2.156209 3.373407 3.939191 3.490192 25 H 3.514215 3.007347 2.131629 1.110111 2.184670 26 H 3.960162 3.372950 2.163374 1.105981 2.180190 27 H 3.493147 3.902592 3.455777 2.179184 1.105196 28 H 2.823071 3.190310 2.861209 2.171605 1.107080 29 H 2.165807 2.909182 3.259715 2.834118 2.173409 30 H 2.174872 3.449164 3.922844 3.506173 2.177431 21 22 23 24 25 21 C 0.000000 22 H 3.468098 0.000000 23 H 2.179582 2.621584 0.000000 24 H 2.178025 2.429258 1.770013 0.000000 25 H 2.903771 3.911903 4.300044 4.254828 0.000000 26 H 3.500762 4.293276 4.338770 4.963194 1.770746 27 H 2.174784 4.991176 3.899563 4.323473 2.458992 28 H 2.173005 4.214229 2.771229 3.863571 3.084452 29 H 1.107402 3.771224 3.076315 2.424679 2.746609 30 H 1.105339 4.323891 2.433912 2.579880 3.888854 26 27 28 29 30 26 H 0.000000 27 H 2.556804 0.000000 28 H 2.444199 1.771114 0.000000 29 H 3.861227 2.490845 3.086297 0.000000 30 H 4.333333 2.505357 2.493311 1.770764 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7617693 0.6380009 0.5714501 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.4897498940 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_bis_cyclohexane\bis_cyclohexene_IRC_attempt1.chk" B after Tr= -0.000104 0.000316 -0.000017 Rot= 1.000000 0.000058 -0.000039 0.000003 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.767089902370E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 1.0018 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.83D-03 Max=1.02D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.36D-03 Max=2.70D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.14D-04 Max=4.23D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.29D-05 Max=1.22D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.42D-05 Max=2.16D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.62D-06 Max=4.09D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.83D-07 Max=6.17D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 69 RMS=8.94D-08 Max=8.38D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 3 RMS=1.42D-08 Max=1.17D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=2.11D-09 Max=1.72D-08 NDo= 93 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 0.003161845 -0.001435821 0.001908898 2 6 -0.000289213 0.001393844 -0.001174113 3 6 -0.001192651 0.001041653 0.000066643 4 6 -0.001650536 0.000649689 0.000058565 5 6 0.000424546 -0.001664521 0.000406228 6 6 0.004144607 0.000420925 0.001424431 7 1 -0.000114950 0.000119469 0.000046906 8 1 0.000133700 0.000255435 -0.000390623 9 1 -0.000335659 0.000186224 -0.000114435 10 1 0.000158839 -0.000416939 0.000262116 11 1 0.000498427 -0.000056216 0.000241737 12 1 -0.000121230 0.000238340 0.000008208 13 1 -0.000315282 -0.000012089 -0.000047250 14 1 0.000511673 0.000330879 0.000051335 15 1 -0.000100237 0.000097337 0.000013555 16 6 -0.003972656 0.001205220 0.001187902 17 6 -0.001160506 -0.001648435 -0.002178152 18 6 0.000263452 -0.002604383 -0.001045883 19 6 0.001607395 -0.001540012 -0.000635526 20 6 0.000607946 0.000479182 -0.000272806 21 6 -0.001542019 0.002564394 0.000287317 22 1 -0.000040735 -0.000283017 -0.000460965 23 1 -0.000669715 -0.000119714 0.000161223 24 1 -0.000380013 0.000378860 0.000340837 25 1 0.000238701 -0.000088448 -0.000031834 26 1 0.000198425 -0.000213022 -0.000075651 27 1 0.000207580 0.000137942 -0.000031921 28 1 -0.000027667 -0.000063802 -0.000020727 29 1 -0.000086241 0.000350990 -0.000012139 30 1 -0.000157826 0.000296034 0.000026123 ------------------------------------------------------------------- Cartesian Forces: Max 0.004144607 RMS 0.001059168 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt103 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000030 at pt 28 Maximum DWI gradient std dev = 0.003138528 at pt 71 Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17518 NET REACTION COORDINATE UP TO THIS POINT = 3.15289 # OF POINTS ALONG THE PATH = 103 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.571937 -1.478379 -0.637626 2 6 0 2.714349 -0.476747 -1.052911 3 6 0 2.511181 0.995238 -0.593920 4 6 0 1.920655 1.223099 0.851450 5 6 0 0.865640 0.169725 0.933278 6 6 0 1.467059 -1.076447 0.795129 7 1 0 3.479501 1.520501 -0.655485 8 1 0 3.667867 -0.853303 -0.638366 9 1 0 2.817734 -0.497681 -2.150788 10 1 0 0.659863 -1.296590 -1.232139 11 1 0 1.871844 -2.521205 -0.809292 12 1 0 2.711961 1.092671 1.611229 13 1 0 1.540851 2.250574 0.954294 14 1 0 2.253809 -1.414750 1.457045 15 1 0 1.830597 1.489700 -1.311573 16 6 0 -2.460195 -1.273465 0.016262 17 6 0 -1.198343 -0.941711 0.737366 18 6 0 -0.540869 0.240512 0.593422 19 6 0 -1.233834 1.463128 0.064331 20 6 0 -2.351391 1.082633 -0.924807 21 6 0 -3.260262 -0.024850 -0.370305 22 1 0 -0.772948 -1.768471 1.308398 23 1 0 -2.174877 -1.838886 -0.900271 24 1 0 -3.092414 -1.963133 0.608299 25 1 0 -1.661049 2.024307 0.921586 26 1 0 -0.517361 2.149369 -0.424528 27 1 0 -2.956023 1.975041 -1.168745 28 1 0 -1.895345 0.745258 -1.875512 29 1 0 -3.801129 0.351383 0.519755 30 1 0 -4.033468 -0.286694 -1.115568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.575067 0.000000 3 C 2.646294 1.555213 0.000000 4 C 3.104342 2.673204 1.577890 0.000000 5 C 2.383871 2.789372 2.391988 1.493100 0.000000 6 C 1.491756 2.308814 2.703983 2.344532 1.390588 7 H 3.554210 2.175409 1.103329 2.188448 3.343805 8 H 2.187154 1.105820 2.181054 3.095762 3.371813 9 H 2.191675 1.102932 2.178673 3.574810 3.710466 10 H 1.103798 2.219274 3.014495 3.504251 2.623252 11 H 1.098589 2.224629 3.580574 4.096371 3.360074 12 H 3.601014 3.092041 2.216413 1.104735 2.172636 13 H 4.054660 3.583887 2.216839 1.100243 2.187757 14 H 2.203780 2.718791 3.175018 2.726900 2.170693 15 H 3.054604 2.171367 1.105764 2.181251 2.777198 16 C 4.089944 5.343575 5.498538 5.110990 3.739639 17 C 3.138960 4.327868 4.391431 3.798364 2.352382 18 C 2.988982 3.717703 3.360714 2.662922 1.448717 19 C 4.125235 4.538667 3.831104 3.260058 2.614527 20 C 4.694013 5.301868 4.874601 4.628737 3.825594 21 C 5.053152 6.030434 5.865163 5.467354 4.331311 22 H 3.060989 4.405176 4.694934 4.051394 2.565598 23 H 3.773269 5.077721 5.485003 5.405337 4.079359 24 H 4.852163 6.219925 6.449618 5.944919 4.507870 25 H 5.015191 5.412764 4.556671 3.670893 3.134289 26 H 4.191793 4.211330 3.245425 2.903450 2.770436 27 H 5.719319 6.178818 5.583973 5.331847 4.720463 28 H 4.301042 4.839344 4.595916 4.714500 3.980399 29 H 5.792874 6.753557 6.442055 5.797303 4.688575 30 H 5.750574 6.750784 6.689387 6.449823 5.329855 6 7 8 9 10 6 C 0.000000 7 H 3.591426 0.000000 8 H 2.635954 2.381328 0.000000 9 H 3.292069 2.597484 1.771048 0.000000 10 H 2.193135 4.027268 3.097927 2.477616 0.000000 11 H 2.196666 4.352426 2.456993 2.605565 1.774085 12 H 2.630755 2.431080 3.124299 4.085728 4.243161 13 H 3.331643 2.623501 4.085929 4.338763 4.258991 14 H 1.082385 3.818482 2.589504 3.765034 3.128312 15 H 3.339979 1.774904 3.052610 2.372426 3.023300 16 C 4.008587 6.598294 6.177233 5.757993 3.360625 17 C 2.669431 5.466695 5.057712 4.966636 2.730901 18 C 2.409739 4.400172 4.519644 4.399526 2.671538 19 C 3.778668 4.768329 5.466837 5.016646 3.589286 20 C 4.711726 5.853509 6.329404 5.542588 3.850040 21 C 4.981130 6.920537 6.982632 6.351041 4.210399 22 H 2.399995 5.723417 4.934396 5.145277 2.954649 23 H 4.088936 6.581595 5.931073 5.318721 2.905163 24 H 4.648647 7.544729 6.963282 6.685056 4.232148 25 H 4.406328 5.400576 6.253913 5.988272 4.588411 26 H 3.978866 4.052619 5.155375 4.594530 3.729977 27 H 5.721191 6.471940 7.221962 6.357282 4.876702 28 H 4.664407 5.565828 5.919058 4.881986 3.333491 29 H 5.465193 7.466967 7.653653 7.187632 5.068076 30 H 5.876246 7.740951 7.736881 6.932183 4.802170 11 12 13 14 15 11 H 0.000000 12 H 4.429991 0.000000 13 H 5.098006 1.773077 0.000000 14 H 2.550769 2.553593 3.767715 0.000000 15 H 4.042443 3.078507 2.407703 4.034871 0.000000 16 C 4.583116 5.907090 5.413605 4.931293 5.273436 17 C 3.783252 4.493643 4.211998 3.557958 4.391399 18 C 3.926305 3.513261 2.916184 3.360947 3.288362 19 C 5.126730 4.254343 3.018440 4.731331 3.359250 20 C 5.553080 5.662960 4.477125 5.754825 4.219516 21 C 5.723898 6.390835 5.475655 5.972940 5.394135 22 H 3.470756 4.519118 4.650997 3.050980 4.925279 23 H 4.104849 6.227587 5.828355 5.034888 5.224220 24 H 5.192770 6.635855 6.272335 5.440882 6.312211 25 H 6.011567 4.524021 3.210051 5.238315 4.179042 26 H 5.260285 3.960989 2.479441 4.891078 2.595173 27 H 6.607096 6.374391 4.980470 6.747429 4.813282 28 H 5.098854 5.788378 4.699065 5.743435 3.841206 29 H 6.496210 6.645386 5.686167 6.376521 6.030411 30 H 6.321357 7.405328 6.464912 6.886269 6.130355 16 17 18 19 20 16 C 0.000000 17 C 1.490745 0.000000 18 C 2.511783 1.360384 0.000000 19 C 2.999203 2.497496 1.501642 0.000000 20 C 2.539419 2.861870 2.508421 1.540164 0.000000 21 C 1.532509 2.513777 2.897289 2.551351 1.536241 22 H 2.182074 1.091133 2.145009 3.493330 3.950630 23 H 1.114064 2.107225 3.037269 3.566415 2.926949 24 H 1.107182 2.155798 3.371448 3.935669 3.489444 25 H 3.511915 3.007539 2.131764 1.110099 2.184602 26 H 3.960390 3.371721 2.163447 1.106003 2.179879 27 H 3.493262 3.902580 3.456413 2.179097 1.105204 28 H 2.823669 3.187288 2.860945 2.171618 1.107086 29 H 2.166043 2.914436 3.262976 2.834500 2.173297 30 H 2.174844 3.449687 3.923881 3.505993 2.177344 21 22 23 24 25 21 C 0.000000 22 H 3.470589 0.000000 23 H 2.179370 2.616980 0.000000 24 H 2.177793 2.430628 1.770056 0.000000 25 H 2.902672 3.914525 4.302027 4.248133 0.000000 26 H 3.500524 4.291599 4.345097 4.960877 1.770786 27 H 2.174771 4.991586 3.902346 4.322696 2.459444 28 H 2.172950 4.209025 2.776154 3.864929 3.084577 29 H 1.107381 3.779632 3.075459 2.422210 2.745921 30 H 1.105363 4.324612 2.431052 2.582199 3.888327 26 27 28 29 30 26 H 0.000000 27 H 2.555645 0.000000 28 H 2.444529 1.771136 0.000000 29 H 3.861029 2.490281 3.086171 0.000000 30 H 4.333006 2.505825 2.492791 1.770708 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7620514 0.6372019 0.5707307 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.4106624662 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_bis_cyclohexane\bis_cyclohexene_IRC_attempt1.chk" B after Tr= -0.000104 0.000316 -0.000003 Rot= 1.000000 0.000060 -0.000038 0.000003 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.761275172214E-01 A.U. after 13 cycles NFock= 12 Conv=0.62D-08 -V/T= 1.0017 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.82D-03 Max=1.01D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.36D-03 Max=2.68D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.14D-04 Max=4.23D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.28D-05 Max=1.22D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.42D-05 Max=2.14D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.59D-06 Max=3.98D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.71D-07 Max=5.89D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 69 RMS=8.73D-08 Max=8.06D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 3 RMS=1.40D-08 Max=1.13D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=2.08D-09 Max=1.76D-08 NDo= 93 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 0.003170618 -0.001420047 0.001861158 2 6 -0.000272266 0.001385508 -0.001088176 3 6 -0.001233664 0.001044111 0.000039988 4 6 -0.001667356 0.000619049 0.000027060 5 6 0.000380088 -0.001624320 0.000327622 6 6 0.003864168 0.000337901 0.001375070 7 1 -0.000120885 0.000123845 0.000041677 8 1 0.000127802 0.000258860 -0.000371357 9 1 -0.000322249 0.000178146 -0.000103764 10 1 0.000170100 -0.000418226 0.000247882 11 1 0.000504163 -0.000051107 0.000240169 12 1 -0.000124088 0.000228410 0.000004858 13 1 -0.000311747 -0.000014208 -0.000044932 14 1 0.000467640 0.000307145 0.000060996 15 1 -0.000106516 0.000092353 0.000010317 16 6 -0.003810665 0.001187411 0.001170370 17 6 -0.001086494 -0.001630620 -0.002153897 18 6 0.000265769 -0.002526358 -0.001061342 19 6 0.001580469 -0.001480587 -0.000617856 20 6 0.000631062 0.000467607 -0.000260850 21 6 -0.001432900 0.002531518 0.000361736 22 1 -0.000043599 -0.000273055 -0.000443555 23 1 -0.000655357 -0.000111287 0.000160379 24 1 -0.000359621 0.000373080 0.000334146 25 1 0.000233708 -0.000086470 -0.000030183 26 1 0.000193710 -0.000204778 -0.000072741 27 1 0.000205809 0.000132319 -0.000034329 28 1 -0.000024296 -0.000065436 -0.000018106 29 1 -0.000069328 0.000345788 -0.000000939 30 1 -0.000154075 0.000293448 0.000038597 ------------------------------------------------------------------- Cartesian Forces: Max 0.003864168 RMS 0.001027823 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt104 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 27 Maximum DWI gradient std dev = 0.003224830 at pt 71 Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17518 NET REACTION COORDINATE UP TO THIS POINT = 3.32808 # OF POINTS ALONG THE PATH = 104 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.579531 -1.481762 -0.633208 2 6 0 2.713705 -0.473414 -1.055407 3 6 0 2.508175 0.997741 -0.593856 4 6 0 1.916649 1.224544 0.851480 5 6 0 0.866480 0.165896 0.933982 6 6 0 1.476008 -1.075740 0.798357 7 1 0 3.475985 1.524098 -0.654371 8 1 0 3.671976 -0.846064 -0.648463 9 1 0 2.808806 -0.492664 -2.154092 10 1 0 0.664393 -1.308453 -1.225555 11 1 0 1.886365 -2.522961 -0.802486 12 1 0 2.708524 1.099035 1.611425 13 1 0 1.531950 2.250307 0.953055 14 1 0 2.266963 -1.406465 1.459208 15 1 0 1.827462 1.492260 -1.311322 16 6 0 -2.469155 -1.270602 0.019046 17 6 0 -1.200836 -0.945535 0.732242 18 6 0 -0.540250 0.234538 0.590859 19 6 0 -1.230077 1.459648 0.062868 20 6 0 -2.349852 1.083737 -0.925419 21 6 0 -3.263581 -0.018820 -0.369354 22 1 0 -0.773965 -1.776448 1.296203 23 1 0 -2.193157 -1.842356 -0.896359 24 1 0 -3.102849 -1.952984 0.618056 25 1 0 -1.654476 2.021904 0.920797 26 1 0 -0.511861 2.143679 -0.426580 27 1 0 -2.950273 1.978874 -1.169788 28 1 0 -1.895943 0.743340 -1.876075 29 1 0 -3.802960 0.361215 0.519968 30 1 0 -4.037864 -0.278391 -1.114328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.575236 0.000000 3 C 2.647992 1.555497 0.000000 4 C 3.105164 2.674805 1.578081 0.000000 5 C 2.383129 2.789019 2.391948 1.493452 0.000000 6 C 1.491626 2.308925 2.702397 2.342712 1.389813 7 H 3.554178 2.175306 1.103345 2.188343 3.343216 8 H 2.186932 1.105782 2.181062 3.101358 3.376240 9 H 2.191465 1.102961 2.178536 3.574662 3.707092 10 H 1.103807 2.219442 3.019455 3.506893 2.622621 11 H 1.098589 2.224658 3.581273 4.096379 3.359380 12 H 3.601877 3.095903 2.216679 1.104688 2.173201 13 H 4.055470 3.584568 2.216951 1.100228 2.188147 14 H 2.203733 2.719090 3.170719 2.722914 2.170146 15 H 3.060411 2.171358 1.105747 2.181132 2.779229 16 C 4.106322 5.352756 5.504075 5.114096 3.745277 17 C 3.143634 4.329228 4.392222 3.800286 2.355795 18 C 2.989565 3.714783 3.358411 2.661652 1.449599 19 C 4.126780 4.532183 3.823502 3.252547 2.613079 20 C 4.701832 5.299173 4.870088 4.623876 3.826826 21 C 5.066118 6.033679 5.864893 5.465453 4.334768 22 H 3.057518 4.403614 4.694773 4.055015 2.568067 23 H 3.799007 5.096724 5.500925 5.417686 4.092017 24 H 4.869537 6.230723 6.454386 5.945295 4.510547 25 H 5.014918 5.404905 4.546509 3.659716 3.130521 26 H 4.190518 4.201057 3.234466 2.894116 2.768137 27 H 5.725648 6.173123 5.575749 5.323671 4.720206 28 H 4.309839 4.837648 4.594024 4.712427 3.982567 29 H 5.804963 6.756134 6.440202 5.793891 4.691826 30 H 5.764955 6.754642 6.689546 6.448212 5.333437 6 7 8 9 10 6 C 0.000000 7 H 3.587407 0.000000 8 H 2.639756 2.378259 0.000000 9 H 3.291395 2.600311 1.771122 0.000000 10 H 2.192965 4.031705 3.097159 2.475116 0.000000 11 H 2.196711 4.350577 2.454407 2.607651 1.774044 12 H 2.628655 2.429713 3.133487 4.089337 4.245342 13 H 3.330113 2.624970 4.090487 4.336890 4.261898 14 H 1.082457 3.810137 2.594298 3.766239 3.128225 15 H 3.341989 1.774887 3.051127 2.369224 3.033823 16 C 4.026116 6.603675 6.191873 5.760607 3.371881 17 C 2.680824 5.467580 5.065622 4.961173 2.728325 18 C 2.413541 4.398148 4.521777 4.390872 2.670458 19 C 3.780480 4.760840 5.463737 5.003899 3.593248 20 C 4.719317 5.848740 6.329554 5.532308 3.859835 21 C 4.994430 6.919796 6.990292 6.346945 4.221992 22 H 2.408573 5.723672 4.941026 5.137012 2.940605 23 H 4.113700 6.597783 5.954312 5.331341 2.925579 24 H 4.665618 7.549187 6.980515 6.690665 4.243398 25 H 4.405715 5.389860 6.249712 5.974854 4.590779 26 H 3.977029 4.042114 5.147066 4.578366 3.733517 27 H 5.726799 6.462914 7.218465 6.343843 4.886250 28 H 4.672439 5.564148 5.919033 4.872336 3.344899 29 H 5.478124 7.464209 7.661424 7.182977 5.078571 30 H 5.890408 7.740700 7.744734 6.928485 4.815040 11 12 13 14 15 11 H 0.000000 12 H 4.429646 0.000000 13 H 5.098198 1.772909 0.000000 14 H 2.550819 2.548661 3.764096 0.000000 15 H 4.047763 3.077880 2.406110 4.033807 0.000000 16 C 4.605852 5.912632 5.410917 4.952105 5.278655 17 C 3.791368 4.498480 4.210734 3.573033 4.391991 18 C 3.928571 3.513325 2.913508 3.365616 3.287281 19 C 5.130518 4.247428 3.007718 4.732193 3.352313 20 C 5.564973 5.658886 4.467431 5.762164 4.214946 21 C 5.742845 6.390550 5.467616 5.987998 5.393458 22 H 3.469746 4.527196 4.652930 3.067687 4.924537 23 H 4.136971 6.242375 5.834951 5.062743 5.239965 24 H 5.218722 6.638800 6.265880 5.462701 6.316658 25 H 6.013572 4.512696 3.194764 5.236534 4.169744 26 H 5.260259 3.951662 2.468183 4.886879 2.584482 27 H 6.617741 6.366416 4.966937 6.752162 4.804537 28 H 5.111474 5.787080 4.693120 5.751135 3.839735 29 H 6.514275 6.643424 5.676046 6.391466 6.027814 30 H 6.342856 7.405456 6.456873 6.902643 6.129931 16 17 18 19 20 16 C 0.000000 17 C 1.490957 0.000000 18 C 2.512586 1.359755 0.000000 19 C 2.998583 2.496762 1.501842 0.000000 20 C 2.539520 2.861123 2.508963 1.540103 0.000000 21 C 1.532621 2.515400 2.898746 2.551044 1.536145 22 H 2.181899 1.091186 2.143875 3.493061 3.949644 23 H 1.114021 2.107447 3.042598 3.570836 2.930430 24 H 1.107261 2.155376 3.369407 3.932120 3.488696 25 H 3.509623 3.007829 2.131909 1.110084 2.184540 26 H 3.960669 3.370579 2.163518 1.106025 2.179571 27 H 3.493407 3.902617 3.456992 2.179017 1.105211 28 H 2.824185 3.184147 2.860514 2.171630 1.107092 29 H 2.166284 2.919539 3.265938 2.834647 2.173179 30 H 2.174826 3.450164 3.924800 3.505744 2.177260 21 22 23 24 25 21 C 0.000000 22 H 3.472971 0.000000 23 H 2.179180 2.612619 0.000000 24 H 2.177569 2.432025 1.770094 0.000000 25 H 2.901424 3.917105 4.304037 4.241365 0.000000 26 H 3.500235 4.289998 4.351543 4.958542 1.770825 27 H 2.174773 4.991981 3.905097 4.321941 2.459977 28 H 2.172909 4.203751 2.781008 3.866197 3.084724 29 H 1.107362 3.787738 3.074602 2.419772 2.744911 30 H 1.105385 4.325260 2.428259 2.584506 3.887625 26 27 28 29 30 26 H 0.000000 27 H 2.554481 0.000000 28 H 2.444927 1.771157 0.000000 29 H 3.860630 2.489814 3.086059 0.000000 30 H 4.332680 2.506227 2.492392 1.770650 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7623179 0.6364541 0.5700352 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.3354757448 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_bis_cyclohexane\bis_cyclohexene_IRC_attempt1.chk" B after Tr= -0.000104 0.000317 0.000011 Rot= 1.000000 0.000062 -0.000038 0.000003 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.755630960631E-01 A.U. after 13 cycles NFock= 12 Conv=0.46D-08 -V/T= 1.0017 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.82D-03 Max=1.02D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.35D-03 Max=2.66D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.14D-04 Max=4.22D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.27D-05 Max=1.22D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.42D-05 Max=2.13D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.55D-06 Max=3.88D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.61D-07 Max=5.63D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 68 RMS=8.55D-08 Max=7.78D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 2 RMS=1.39D-08 Max=1.19D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=2.06D-09 Max=1.77D-08 NDo= 93 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 0.003165757 -0.001398067 0.001807988 2 6 -0.000252032 0.001368483 -0.001002883 3 6 -0.001270611 0.001038414 0.000016025 4 6 -0.001675709 0.000586055 0.000001751 5 6 0.000339291 -0.001585435 0.000257457 6 6 0.003610546 0.000266791 0.001323756 7 1 -0.000126621 0.000127638 0.000036204 8 1 0.000121936 0.000260710 -0.000351383 9 1 -0.000307587 0.000169455 -0.000093423 10 1 0.000179768 -0.000416754 0.000234360 11 1 0.000506471 -0.000045828 0.000237147 12 1 -0.000126011 0.000218262 0.000001903 13 1 -0.000307235 -0.000016359 -0.000042268 14 1 0.000428506 0.000285968 0.000068487 15 1 -0.000112882 0.000086408 0.000007537 16 6 -0.003649823 0.001169101 0.001148831 17 6 -0.001021196 -0.001603727 -0.002123033 18 6 0.000264832 -0.002446033 -0.001071671 19 6 0.001548429 -0.001421163 -0.000602324 20 6 0.000645846 0.000454402 -0.000249903 21 6 -0.001331185 0.002492252 0.000429091 22 1 -0.000045879 -0.000262980 -0.000427077 23 1 -0.000639346 -0.000102294 0.000158960 24 1 -0.000339352 0.000366042 0.000326201 25 1 0.000228232 -0.000084262 -0.000028851 26 1 0.000188495 -0.000196608 -0.000070231 27 1 0.000203096 0.000126574 -0.000036468 28 1 -0.000021670 -0.000066816 -0.000015719 29 1 -0.000053629 0.000339635 0.000009450 30 1 -0.000150435 0.000290136 0.000050085 ------------------------------------------------------------------- Cartesian Forces: Max 0.003649823 RMS 0.000996851 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt105 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 27 Maximum DWI gradient std dev = 0.003318468 at pt 71 Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17518 NET REACTION COORDINATE UP TO THIS POINT = 3.50326 # OF POINTS ALONG THE PATH = 105 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.587335 -1.485186 -0.628788 2 6 0 2.713096 -0.470029 -1.057773 3 6 0 2.504989 1.000299 -0.593847 4 6 0 1.912508 1.225952 0.851455 5 6 0 0.867248 0.162043 0.934544 6 6 0 1.484638 -1.075176 0.801558 7 1 0 3.472196 1.527911 -0.653386 8 1 0 3.676041 -0.838563 -0.658285 9 1 0 2.800042 -0.487751 -2.157188 10 1 0 0.669307 -1.320605 -1.219161 11 1 0 1.901370 -2.524645 -0.795580 12 1 0 2.704936 1.105296 1.611545 13 1 0 1.522919 2.249969 0.951861 14 1 0 2.279409 -1.398495 1.461603 15 1 0 1.824042 1.494714 -1.311138 16 6 0 -2.477999 -1.267695 0.021858 17 6 0 -1.203251 -0.949405 0.727044 18 6 0 -0.539616 0.228580 0.588197 19 6 0 -1.226287 1.456206 0.061396 20 6 0 -2.348239 1.084843 -0.926024 21 6 0 -3.266762 -0.012707 -0.368216 22 1 0 -0.775084 -1.784363 1.284093 23 1 0 -2.211516 -1.845679 -0.892392 24 1 0 -3.113024 -1.942743 0.627875 25 1 0 -1.647866 2.019495 0.920017 26 1 0 -0.506350 2.138050 -0.428627 27 1 0 -2.944437 1.982658 -1.170921 28 1 0 -1.896490 0.741325 -1.876593 29 1 0 -3.804409 0.371162 0.520486 30 1 0 -4.042295 -0.269940 -1.112729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.575408 0.000000 3 C 2.649707 1.555764 0.000000 4 C 3.105982 2.676274 1.578243 0.000000 5 C 2.382414 2.788547 2.391830 1.493779 0.000000 6 C 1.491491 2.309204 2.701086 2.341100 1.389088 7 H 3.554161 2.175207 1.103362 2.188230 3.342585 8 H 2.186706 1.105745 2.181038 3.106699 3.380478 9 H 2.191242 1.102990 2.178390 3.574412 3.703610 10 H 1.103813 2.219594 3.024457 3.509693 2.622188 11 H 1.098596 2.224656 3.581939 4.096318 3.358724 12 H 3.602599 3.099512 2.216925 1.104642 2.173741 13 H 4.056351 3.585183 2.217058 1.100215 2.188524 14 H 2.203683 2.719814 3.167014 2.719305 2.169624 15 H 3.066176 2.171364 1.105731 2.181024 2.781107 16 C 4.122812 5.361841 5.509361 5.116938 3.750710 17 C 3.148446 4.330491 4.392852 3.802054 2.359097 18 C 2.990312 3.711793 3.355950 2.660258 1.450397 19 C 4.128512 4.525666 3.815706 3.244880 2.611539 20 C 4.709792 5.296423 4.865317 4.618799 3.827875 21 C 5.079208 6.036832 5.864316 5.463215 4.337945 22 H 3.054446 4.402182 4.694665 4.058611 2.570590 23 H 3.825011 5.115815 5.516715 5.429870 4.104562 24 H 4.886914 6.241311 6.458806 5.945300 4.512952 25 H 5.014789 5.396978 4.536160 3.648380 3.126682 26 H 4.189442 4.190791 3.223343 2.884685 2.765794 27 H 5.732086 6.167346 5.567251 5.315311 4.719806 28 H 4.318728 4.835921 4.591897 4.710157 3.984509 29 H 5.817024 6.758430 6.437861 5.789935 4.694630 30 H 5.779598 6.758577 6.689520 6.446347 5.336811 6 7 8 9 10 6 C 0.000000 7 H 3.583756 0.000000 8 H 2.643742 2.375242 0.000000 9 H 3.290825 2.603094 1.771201 0.000000 10 H 2.192785 4.036128 3.096352 2.472564 0.000000 11 H 2.196697 4.348669 2.451771 2.609699 1.774010 12 H 2.626721 2.428416 3.142254 4.092699 4.247549 13 H 3.328760 2.626379 4.094817 4.335012 4.265089 14 H 1.082523 3.802601 2.599621 3.767780 3.128097 15 H 3.344101 1.774866 3.049639 2.366123 3.044321 16 C 4.043203 6.608796 6.206364 5.763182 3.383557 17 C 2.691862 5.468317 5.073353 4.955631 2.726165 18 C 2.417211 4.395956 4.523746 4.382189 2.669833 19 C 3.782175 4.753083 5.460469 4.991233 3.597746 20 C 4.726644 5.843637 6.329543 5.522102 3.870102 21 C 5.007296 6.918698 6.997763 6.342885 4.234069 22 H 2.417050 5.724017 4.947714 5.128854 2.927049 23 H 4.138200 6.613835 5.977660 5.344099 2.946459 24 H 4.682023 7.553290 6.997487 6.696113 4.254953 25 H 4.404952 5.378874 6.245279 5.961489 4.593652 26 H 3.975199 4.031329 5.138615 4.562343 3.737567 27 H 5.732166 6.453511 7.214763 6.330456 4.896224 28 H 4.680192 5.562170 5.918904 4.862794 3.356648 29 H 5.490439 7.460899 7.668772 7.178192 5.089458 30 H 5.904226 7.740209 7.752584 6.925020 4.828500 11 12 13 14 15 11 H 0.000000 12 H 4.429045 0.000000 13 H 5.098403 1.772744 0.000000 14 H 2.550687 2.544116 3.760772 0.000000 15 H 4.053027 3.077286 2.404630 4.033127 0.000000 16 C 4.628930 5.917854 5.407976 4.972214 5.283497 17 C 3.799794 4.503117 4.209339 3.587504 4.392312 18 C 3.931094 3.513259 2.910725 3.370032 3.285947 19 C 5.134571 4.240355 2.996851 4.732843 3.345122 20 C 5.577149 5.654577 4.457559 5.769130 4.210016 21 C 5.762123 6.389880 5.459245 6.002389 5.392375 22 H 3.469360 4.535183 4.654785 3.083882 4.923721 23 H 4.169676 6.256952 5.841370 5.090155 5.255407 24 H 5.244900 6.641295 6.259055 5.483580 6.320641 25 H 6.015776 4.501205 3.179309 5.234450 4.160240 26 H 5.260465 3.942238 2.456869 4.882682 2.573604 27 H 6.628612 6.358246 4.953274 6.756549 4.795429 28 H 5.124343 5.785559 4.687058 5.758517 3.837928 29 H 6.532507 6.640853 5.665370 6.405485 6.024673 30 H 6.364859 7.405272 6.448571 6.918437 6.129215 16 17 18 19 20 16 C 0.000000 17 C 1.491167 0.000000 18 C 2.513345 1.359168 0.000000 19 C 2.997996 2.496114 1.502033 0.000000 20 C 2.539636 2.860384 2.509415 1.540028 0.000000 21 C 1.532742 2.516958 2.900047 2.550649 1.536050 22 H 2.181767 1.091231 2.142815 3.492830 3.948642 23 H 1.113971 2.107719 3.047940 3.575308 2.933902 24 H 1.107341 2.154945 3.367290 3.928553 3.487947 25 H 3.507339 3.008204 2.132065 1.110069 2.184483 26 H 3.960989 3.369514 2.163589 1.106048 2.179267 27 H 3.493577 3.902691 3.457521 2.178944 1.105214 28 H 2.824612 3.180893 2.859931 2.171642 1.107097 29 H 2.166529 2.924481 3.268606 2.834572 2.173054 30 H 2.174816 3.450595 3.925612 3.505432 2.177182 21 22 23 24 25 21 C 0.000000 22 H 3.475249 0.000000 23 H 2.179011 2.608484 0.000000 24 H 2.177355 2.433449 1.770127 0.000000 25 H 2.900038 3.919648 4.306054 4.234545 0.000000 26 H 3.499897 4.288468 4.358069 4.956190 1.770863 27 H 2.174790 4.992358 3.907801 4.321211 2.460585 28 H 2.172881 4.198404 2.785765 3.867369 3.084893 29 H 1.107345 3.795550 3.073746 2.417376 2.743594 30 H 1.105404 4.325842 2.425541 2.586797 3.886755 26 27 28 29 30 26 H 0.000000 27 H 2.553314 0.000000 28 H 2.445390 1.771178 0.000000 29 H 3.860039 2.489444 3.085963 0.000000 30 H 4.332357 2.506566 2.492112 1.770592 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7625780 0.6357534 0.5693620 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.2641048069 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_bis_cyclohexane\bis_cyclohexene_IRC_attempt1.chk" B after Tr= -0.000103 0.000318 0.000024 Rot= 1.000000 0.000064 -0.000038 0.000003 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.750156628634E-01 A.U. after 13 cycles NFock= 12 Conv=0.46D-08 -V/T= 1.0017 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.81D-03 Max=1.02D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.34D-03 Max=2.64D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.14D-04 Max=4.21D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.26D-05 Max=1.22D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.41D-05 Max=2.12D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.52D-06 Max=3.79D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.52D-07 Max=5.39D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 68 RMS=8.40D-08 Max=7.53D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 2 RMS=1.38D-08 Max=1.23D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=2.02D-09 Max=1.78D-08 NDo= 93 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 0.003149037 -0.001370320 0.001750832 2 6 -0.000228899 0.001344250 -0.000919365 3 6 -0.001302857 0.001025671 -0.000005535 4 6 -0.001675866 0.000551417 -0.000018245 5 6 0.000301970 -0.001547068 0.000195451 6 6 0.003379965 0.000206224 0.001271228 7 1 -0.000132055 0.000130858 0.000030567 8 1 0.000116190 0.000261155 -0.000331070 9 1 -0.000292022 0.000160361 -0.000083527 10 1 0.000187977 -0.000412861 0.000221506 11 1 0.000505785 -0.000040437 0.000232967 12 1 -0.000127053 0.000207992 -0.000000695 13 1 -0.000301802 -0.000018484 -0.000039358 14 1 0.000393534 0.000266968 0.000074163 15 1 -0.000119176 0.000079707 0.000005173 16 6 -0.003491009 0.001150323 0.001123762 17 6 -0.000963276 -0.001569716 -0.002086597 18 6 0.000261522 -0.002364226 -0.001077017 19 6 0.001512204 -0.001362616 -0.000588754 20 6 0.000652913 0.000439932 -0.000239668 21 6 -0.001236934 0.002447490 0.000489469 22 1 -0.000047744 -0.000252852 -0.000411299 23 1 -0.000622019 -0.000092923 0.000157004 24 1 -0.000319375 0.000357946 0.000317231 25 1 0.000222410 -0.000081875 -0.000027824 26 1 0.000182885 -0.000188627 -0.000068124 27 1 0.000199547 0.000120794 -0.000038266 28 1 -0.000019772 -0.000067910 -0.000013564 29 1 -0.000039193 0.000332648 0.000018987 30 1 -0.000146886 0.000286180 0.000060567 ------------------------------------------------------------------- Cartesian Forces: Max 0.003491009 RMS 0.000966149 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt106 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 27 Maximum DWI gradient std dev = 0.003416458 at pt 71 Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17519 NET REACTION COORDINATE UP TO THIS POINT = 3.67845 # OF POINTS ALONG THE PATH = 106 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.595333 -1.488641 -0.624375 2 6 0 2.712530 -0.466605 -1.060005 3 6 0 2.501626 1.002898 -0.593890 4 6 0 1.908245 1.227314 0.851384 5 6 0 0.867948 0.158164 0.934977 6 6 0 1.492984 -1.074736 0.804728 7 1 0 3.468128 1.531935 -0.652544 8 1 0 3.680061 -0.830823 -0.667810 9 1 0 2.791475 -0.482958 -2.160074 10 1 0 0.674590 -1.332996 -1.212947 11 1 0 1.916803 -2.526248 -0.788598 12 1 0 2.701211 1.111446 1.611591 13 1 0 1.513777 2.249554 0.950719 14 1 0 2.291223 -1.390805 1.464202 15 1 0 1.820325 1.497033 -1.311014 16 6 0 -2.486724 -1.264743 0.024693 17 6 0 -1.205603 -0.953307 0.721781 18 6 0 -0.538971 0.222642 0.585443 19 6 0 -1.222473 1.452802 0.059909 20 6 0 -2.346565 1.085945 -0.926622 21 6 0 -3.269814 -0.006519 -0.366897 22 1 0 -0.776297 -1.792211 1.272057 23 1 0 -2.229924 -1.848834 -0.888378 24 1 0 -3.122931 -1.932431 0.637729 25 1 0 -1.641224 2.017085 0.919240 26 1 0 -0.500838 2.132478 -0.430682 27 1 0 -2.938532 1.986388 -1.172140 28 1 0 -1.897005 0.739216 -1.877070 29 1 0 -3.805488 0.381208 0.521303 30 1 0 -4.046765 -0.261351 -1.110780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.575583 0.000000 3 C 2.651427 1.556016 0.000000 4 C 3.106798 2.677619 1.578378 0.000000 5 C 2.381729 2.787969 2.391634 1.494084 0.000000 6 C 1.491351 2.309621 2.700011 2.339670 1.388408 7 H 3.554158 2.175113 1.103380 2.188110 3.341916 8 H 2.186482 1.105707 2.180988 3.111785 3.384523 9 H 2.191011 1.103019 2.178237 3.574074 3.700045 10 H 1.103816 2.219735 3.029471 3.512628 2.621931 11 H 1.098609 2.224629 3.582570 4.096199 3.358106 12 H 3.603188 3.102870 2.217152 1.104598 2.174260 13 H 4.057299 3.585742 2.217163 1.100204 2.188894 14 H 2.203630 2.720894 3.163831 2.716020 2.169123 15 H 3.071864 2.171385 1.105716 2.180927 2.782816 16 C 4.139397 5.370832 5.514388 5.119523 3.755943 17 C 3.153404 4.331674 4.393321 3.803676 2.362294 18 C 2.991221 3.708749 3.353335 2.658751 1.451121 19 C 4.130419 4.519135 3.807726 3.237077 2.609922 20 C 4.717882 5.293642 4.860305 4.613534 3.828763 21 C 5.092409 6.039910 5.863443 5.460663 4.340861 22 H 3.051760 4.400871 4.694590 4.062175 2.573156 23 H 3.851237 5.134965 5.532329 5.441865 4.116974 24 H 4.904270 6.251684 6.462869 5.944945 4.515092 25 H 5.014795 5.388999 4.525632 3.636905 3.122785 26 H 4.188550 4.180552 3.212067 2.875186 2.763424 27 H 5.738624 6.161514 5.558502 5.306796 4.719284 28 H 4.327704 4.834193 4.589557 4.707720 3.986251 29 H 5.829046 6.760465 6.435048 5.785464 4.697008 30 H 5.794489 6.762602 6.689315 6.444250 5.339993 6 7 8 9 10 6 C 0.000000 7 H 3.580443 0.000000 8 H 2.647861 2.372293 0.000000 9 H 3.290340 2.605821 1.771285 0.000000 10 H 2.192597 4.040512 3.095514 2.469983 0.000000 11 H 2.196634 4.346720 2.449109 2.611711 1.773983 12 H 2.624926 2.427196 3.150591 4.095819 4.249766 13 H 3.327560 2.627721 4.098920 4.333148 4.268531 14 H 1.082585 3.795804 2.605364 3.769591 3.127934 15 H 3.346269 1.774840 3.048154 2.363134 3.054733 16 C 4.059881 6.613647 6.220698 5.765742 3.395633 17 C 2.702590 5.468908 5.080913 4.950045 2.724420 18 C 2.420768 4.393598 4.525556 4.373512 2.669634 19 C 3.783769 4.745059 5.457046 4.978682 3.602733 20 C 4.733736 5.838209 6.329392 5.512016 3.880804 21 C 5.019764 6.917246 7.005054 6.338904 4.246607 22 H 2.425449 5.724438 4.954441 5.120808 2.913967 23 H 4.162437 6.629707 6.001077 5.356984 2.967767 24 H 4.697893 7.557029 7.014176 6.701408 4.266789 25 H 4.404058 5.367621 6.240624 5.948211 4.596984 26 H 3.973384 4.020270 5.130039 4.546496 3.742069 27 H 5.737318 6.443741 7.210881 6.317172 4.906591 28 H 4.687696 5.559904 5.918700 4.853416 3.368713 29 H 5.502173 7.457049 7.675706 7.173318 5.100708 30 H 5.917735 7.739476 7.760436 6.921825 4.842527 11 12 13 14 15 11 H 0.000000 12 H 4.428208 0.000000 13 H 5.098622 1.772581 0.000000 14 H 2.550398 2.539897 3.757699 0.000000 15 H 4.058204 3.076728 2.403267 4.032763 0.000000 16 C 4.652299 5.922769 5.404796 4.991679 5.287929 17 C 3.808518 4.507567 4.207821 3.601442 4.392341 18 C 3.933855 3.513080 2.907847 3.374230 3.284341 19 C 5.138858 4.233147 2.985870 4.733307 3.337664 20 C 5.589571 5.650063 4.447542 5.775760 4.204726 21 C 5.781683 6.388849 5.450571 6.016170 5.390875 22 H 3.469568 4.543080 4.656562 3.099633 4.922787 23 H 4.202879 6.271299 5.847594 5.117147 5.270481 24 H 5.271237 6.643359 6.251882 5.503587 6.324128 25 H 6.018152 4.489574 3.163711 5.232097 4.150519 26 H 5.260876 3.932747 2.445536 4.878495 2.562532 27 H 6.639674 6.349912 4.939518 6.760626 4.785966 28 H 5.137428 5.783849 4.680913 5.765617 3.835785 29 H 6.550860 6.637704 5.654175 6.418643 6.020982 30 H 6.387309 7.404800 6.440035 6.933707 6.128194 16 17 18 19 20 16 C 0.000000 17 C 1.491374 0.000000 18 C 2.514060 1.358618 0.000000 19 C 2.997435 2.495540 1.502216 0.000000 20 C 2.539760 2.859646 2.509787 1.539939 0.000000 21 C 1.532873 2.518451 2.901201 2.550174 1.535956 22 H 2.181674 1.091269 2.141821 3.492633 3.947622 23 H 1.113914 2.108035 3.053274 3.579805 2.937345 24 H 1.107421 2.154506 3.365104 3.924974 3.487196 25 H 3.505065 3.008652 2.132231 1.110053 2.184430 26 H 3.961340 3.368521 2.163662 1.106072 2.178966 27 H 3.493765 3.902793 3.458004 2.178880 1.105216 28 H 2.824946 3.177530 2.859209 2.171655 1.107103 29 H 2.166775 2.929254 3.270993 2.834284 2.172924 30 H 2.174815 3.450984 3.926327 3.505062 2.177109 21 22 23 24 25 21 C 0.000000 22 H 3.477426 0.000000 23 H 2.178861 2.604557 0.000000 24 H 2.177151 2.434897 1.770155 0.000000 25 H 2.898521 3.922157 4.308059 4.227692 0.000000 26 H 3.499515 4.287001 4.364638 4.953822 1.770899 27 H 2.174821 4.992712 3.910444 4.320507 2.461263 28 H 2.172866 4.192984 2.790403 3.868438 3.085081 29 H 1.107329 3.803075 3.072895 2.415029 2.741986 30 H 1.105421 4.326362 2.422906 2.589066 3.885727 26 27 28 29 30 26 H 0.000000 27 H 2.552147 0.000000 28 H 2.445915 1.771198 0.000000 29 H 3.859266 2.489170 3.085882 0.000000 30 H 4.332038 2.506847 2.491948 1.770534 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7628400 0.6350953 0.5687092 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.1964217818 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_bis_cyclohexane\bis_cyclohexene_IRC_attempt1.chk" B after Tr= -0.000103 0.000318 0.000036 Rot= 1.000000 0.000065 -0.000038 0.000003 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.744851875378E-01 A.U. after 13 cycles NFock= 12 Conv=0.43D-08 -V/T= 1.0017 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.81D-03 Max=1.02D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.34D-03 Max=2.62D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.14D-04 Max=4.20D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.25D-05 Max=1.23D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.41D-05 Max=2.11D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.49D-06 Max=3.70D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.44D-07 Max=5.17D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 67 RMS=8.28D-08 Max=7.32D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 2 RMS=1.37D-08 Max=1.27D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=2.00D-09 Max=1.77D-08 NDo= 93 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 0.003121913 -0.001337317 0.001690823 2 6 -0.000203298 0.001314157 -0.000838375 3 6 -0.001329935 0.001006944 -0.000024961 4 6 -0.001668221 0.000515697 -0.000033719 5 6 0.000267968 -0.001508699 0.000141089 6 6 0.003169027 0.000154958 0.001218116 7 1 -0.000137101 0.000133509 0.000024846 8 1 0.000110623 0.000260350 -0.000310691 9 1 -0.000275832 0.000151035 -0.000074148 10 1 0.000194849 -0.000406871 0.000209282 11 1 0.000502491 -0.000035001 0.000227870 12 1 -0.000127270 0.000197659 -0.000002983 13 1 -0.000295498 -0.000020532 -0.000036282 14 1 0.000362083 0.000249795 0.000078329 15 1 -0.000125240 0.000072439 0.000003178 16 6 -0.003334789 0.001130989 0.001095609 17 6 -0.000911553 -0.001530096 -0.002045401 18 6 0.000256394 -0.002281609 -0.001077672 19 6 0.001472581 -0.001305484 -0.000576984 20 6 0.000652899 0.000424539 -0.000229872 21 6 -0.001149941 0.002397952 0.000543081 22 1 -0.000049318 -0.000242714 -0.000396042 23 1 -0.000603638 -0.000083340 0.000154557 24 1 -0.000299808 0.000348954 0.000307424 25 1 0.000216348 -0.000079336 -0.000027065 26 1 0.000176979 -0.000180905 -0.000066413 27 1 0.000195280 0.000115039 -0.000039679 28 1 -0.000018572 -0.000068683 -0.000011627 29 1 -0.000026021 0.000324929 0.000027669 30 1 -0.000143401 0.000281641 0.000070041 ------------------------------------------------------------------- Cartesian Forces: Max 0.003334789 RMS 0.000935628 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt107 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 27 Maximum DWI gradient std dev = 0.003517562 at pt 71 Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17519 NET REACTION COORDINATE UP TO THIS POINT = 3.85363 # OF POINTS ALONG THE PATH = 107 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.603512 -1.492116 -0.619976 2 6 0 2.712017 -0.463154 -1.062103 3 6 0 2.498087 1.005527 -0.593983 4 6 0 1.903871 1.228626 0.851275 5 6 0 0.868585 0.154258 0.935289 6 6 0 1.501073 -1.074407 0.807865 7 1 0 3.463778 1.536168 -0.651853 8 1 0 3.684038 -0.822864 -0.677019 9 1 0 2.783136 -0.478299 -2.162752 10 1 0 0.680229 -1.345582 -1.206907 11 1 0 1.932617 -2.527761 -0.781561 12 1 0 2.697366 1.117476 1.611570 13 1 0 1.504543 2.249062 0.949637 14 1 0 2.302468 -1.383363 1.466977 15 1 0 1.816299 1.499195 -1.310943 16 6 0 -2.495330 -1.261745 0.027543 17 6 0 -1.207901 -0.957230 0.716458 18 6 0 -0.538317 0.216728 0.582602 19 6 0 -1.218641 1.449433 0.058402 20 6 0 -2.344844 1.087043 -0.927215 21 6 0 -3.272746 -0.000263 -0.365401 22 1 0 -0.777603 -1.799991 1.260088 23 1 0 -2.248356 -1.851803 -0.884325 24 1 0 -3.132563 -1.922068 0.647595 25 1 0 -1.634557 2.014677 0.918456 26 1 0 -0.495333 2.126958 -0.432755 27 1 0 -2.932576 1.990064 -1.173436 28 1 0 -1.897508 0.737017 -1.877510 29 1 0 -3.806213 0.391337 0.522410 30 1 0 -4.051281 -0.252633 -1.108488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.575761 0.000000 3 C 2.653142 1.556254 0.000000 4 C 3.107609 2.678849 1.578491 0.000000 5 C 2.381074 2.787295 2.391362 1.494370 0.000000 6 C 1.491208 2.310150 2.699137 2.338396 1.387767 7 H 3.554168 2.175026 1.103398 2.187986 3.341216 8 H 2.186263 1.105670 2.180915 3.116615 3.388375 9 H 2.190775 1.103049 2.178080 3.573662 3.696416 10 H 1.103816 2.219867 3.034469 3.515674 2.621833 11 H 1.098627 2.224583 3.583164 4.096025 3.357524 12 H 3.603648 3.105983 2.217365 1.104553 2.174760 13 H 4.058312 3.586253 2.217267 1.100194 2.189258 14 H 2.203574 2.722271 3.161110 2.713016 2.168638 15 H 3.077443 2.171416 1.105702 2.180840 2.784345 16 C 4.156062 5.379734 5.519152 5.121860 3.760983 17 C 3.158512 4.332799 4.393634 3.805163 2.365394 18 C 2.992285 3.705667 3.350569 2.657143 1.451780 19 C 4.132488 4.512604 3.799569 3.229161 2.608241 20 C 4.726094 5.290855 4.855067 4.608107 3.829509 21 C 5.105714 6.042934 5.862285 5.457823 4.343535 22 H 3.049448 4.399676 4.694535 4.065705 2.575756 23 H 3.877646 5.154149 5.547735 5.453654 4.129237 24 H 4.921585 6.261837 6.466572 5.944243 4.516977 25 H 5.014923 5.380981 4.514931 3.625308 3.118840 26 H 4.187827 4.170354 3.200651 2.865643 2.761043 27 H 5.745257 6.155656 5.549521 5.298156 4.718657 28 H 4.336769 4.832496 4.587025 4.705149 3.987821 29 H 5.841024 6.762260 6.431778 5.780508 4.698980 30 H 5.809616 6.766732 6.688939 6.441943 5.343001 6 7 8 9 10 6 C 0.000000 7 H 3.577442 0.000000 8 H 2.652073 2.369426 0.000000 9 H 3.289923 2.608480 1.771370 0.000000 10 H 2.192402 4.044838 3.094654 2.467394 0.000000 11 H 2.196529 4.344743 2.446442 2.613688 1.773962 12 H 2.623244 2.426061 3.158493 4.098702 4.251977 13 H 3.326494 2.628990 4.102797 4.331312 4.272195 14 H 1.082644 3.789689 2.611439 3.771620 3.127738 15 H 3.348454 1.774811 3.046682 2.360262 3.065002 16 C 4.076179 6.618222 6.234871 5.768308 3.408089 17 C 2.713047 5.469359 5.088310 4.944451 2.723084 18 C 2.424229 4.391078 4.527216 4.364869 2.669834 19 C 3.785275 4.736774 5.453480 4.966276 3.608162 20 C 4.740617 5.832463 6.329120 5.502093 3.891910 21 C 5.031867 6.915449 7.012177 6.335037 4.259581 22 H 2.433792 5.724927 4.961190 5.112882 2.901349 23 H 4.186414 6.645364 6.024533 5.369991 2.989470 24 H 4.713257 7.560402 7.030569 6.706564 4.278890 25 H 4.403050 5.356105 6.235754 5.935047 4.600734 26 H 3.971588 4.008939 5.121353 4.530851 3.746971 27 H 5.742280 6.433616 7.206842 6.304040 4.917318 28 H 4.694981 5.557361 5.918451 4.844252 3.381074 29 H 5.513364 7.452671 7.682238 7.168395 5.112299 30 H 5.930965 7.738503 7.768300 6.918934 4.857099 11 12 13 14 15 11 H 0.000000 12 H 4.427151 0.000000 13 H 5.098856 1.772419 0.000000 14 H 2.549972 2.535951 3.754842 0.000000 15 H 4.063269 3.076211 2.402023 4.032660 0.000000 16 C 4.675913 5.927387 5.401390 5.010551 5.291926 17 C 3.817523 4.511844 4.206190 3.614908 4.392057 18 C 3.936836 3.512801 2.904888 3.378235 3.282446 19 C 5.143349 4.225830 2.974801 4.733606 3.329931 20 C 5.602205 5.645373 4.437414 5.782091 4.199074 21 C 5.801486 6.387487 5.441625 6.029393 5.388952 22 H 3.470342 4.550886 4.658262 3.115000 4.921703 23 H 4.236510 6.285402 5.853611 5.143740 5.285131 24 H 5.297679 6.645008 6.244382 5.522785 6.327096 25 H 6.020675 4.477826 3.147992 5.229504 4.140573 26 H 5.261465 3.923219 2.434219 4.874323 2.551263 27 H 6.650895 6.341444 4.925702 6.764427 4.776156 28 H 5.150703 5.781980 4.674719 5.772469 3.833311 29 H 6.569296 6.634010 5.642500 6.431000 6.016741 30 H 6.410158 7.404062 6.431293 6.948503 6.126857 16 17 18 19 20 16 C 0.000000 17 C 1.491579 0.000000 18 C 2.514731 1.358100 0.000000 19 C 2.996894 2.495032 1.502394 0.000000 20 C 2.539885 2.858908 2.510086 1.539838 0.000000 21 C 1.533009 2.519879 2.902222 2.549623 1.535862 22 H 2.181618 1.091299 2.140887 3.492466 3.946581 23 H 1.113852 2.108391 3.058582 3.584301 2.940743 24 H 1.107500 2.154061 3.362853 3.921386 3.486442 25 H 3.502799 3.009164 2.132407 1.110036 2.184380 26 H 3.961713 3.367589 2.163741 1.106096 2.178670 27 H 3.493966 3.902915 3.458448 2.178825 1.105215 28 H 2.825184 3.174067 2.858365 2.171670 1.107108 29 H 2.167023 2.933857 3.273111 2.833797 2.172792 30 H 2.174824 3.451332 3.926957 3.504641 2.177043 21 22 23 24 25 21 C 0.000000 22 H 3.479507 0.000000 23 H 2.178728 2.600827 0.000000 24 H 2.176958 2.436367 1.770180 0.000000 25 H 2.896884 3.924636 4.310040 4.220823 0.000000 26 H 3.499090 4.285594 4.371217 4.951438 1.770935 27 H 2.174865 4.993041 3.913015 4.319829 2.462006 28 H 2.172863 4.187494 2.794906 3.869399 3.085285 29 H 1.107315 3.810323 3.072051 2.412740 2.740106 30 H 1.105434 4.326827 2.420358 2.591309 3.884553 26 27 28 29 30 26 H 0.000000 27 H 2.550980 0.000000 28 H 2.446497 1.771218 0.000000 29 H 3.858322 2.488989 3.085817 0.000000 30 H 4.331723 2.507071 2.491894 1.770476 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7631116 0.6344756 0.5680751 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.1322702328 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_bis_cyclohexane\bis_cyclohexene_IRC_attempt1.chk" B after Tr= -0.000102 0.000318 0.000047 Rot= 1.000000 0.000067 -0.000037 0.000002 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.739716666995E-01 A.U. after 11 cycles NFock= 10 Conv=0.72D-08 -V/T= 1.0017 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.81D-03 Max=1.02D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.34D-03 Max=2.61D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.14D-04 Max=4.20D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.25D-05 Max=1.23D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.41D-05 Max=2.09D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.46D-06 Max=3.61D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.37D-07 Max=4.97D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 66 RMS=8.18D-08 Max=7.13D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 2 RMS=1.36D-08 Max=1.29D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.98D-09 Max=1.76D-08 NDo= 93 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 0.003085590 -0.001299610 0.001628874 2 6 -0.000175680 0.001279364 -0.000760399 3 6 -0.001351515 0.000983207 -0.000042484 4 6 -0.001653223 0.000479357 -0.000045400 5 6 0.000237043 -0.001469892 0.000093720 6 6 0.002974779 0.000111722 0.001164918 7 1 -0.000141688 0.000135599 0.000019116 8 1 0.000105260 0.000258439 -0.000290447 9 1 -0.000259239 0.000141616 -0.000065322 10 1 0.000200492 -0.000399070 0.000197629 11 1 0.000496935 -0.000029567 0.000222053 12 1 -0.000126723 0.000187305 -0.000004996 13 1 -0.000288384 -0.000022470 -0.000033094 14 1 0.000333600 0.000234156 0.000081244 15 1 -0.000130945 0.000064780 0.000001511 16 6 -0.003181513 0.001110967 0.001064791 17 6 -0.000865068 -0.001486095 -0.002000088 18 6 0.000249931 -0.002198628 -0.001074006 19 6 0.001430228 -0.001250070 -0.000566840 20 6 0.000646472 0.000408536 -0.000220277 21 6 -0.001069818 0.002344217 0.000590224 22 1 -0.000050671 -0.000232603 -0.000381163 23 1 -0.000584410 -0.000073686 0.000151664 24 1 -0.000280741 0.000339200 0.000296939 25 1 0.000210140 -0.000076674 -0.000026552 26 1 0.000170849 -0.000173484 -0.000065083 27 1 0.000190369 0.000109359 -0.000040669 28 1 -0.000018024 -0.000069109 -0.000009900 29 1 -0.000014087 0.000316559 0.000035509 30 1 -0.000139956 0.000276576 0.000078529 ------------------------------------------------------------------- Cartesian Forces: Max 0.003181513 RMS 0.000905214 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt108 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 26 Maximum DWI gradient std dev = 0.003621413 at pt 71 Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17519 NET REACTION COORDINATE UP TO THIS POINT = 4.02882 # OF POINTS ALONG THE PATH = 108 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.611860 -1.495599 -0.615596 2 6 0 2.711564 -0.459685 -1.064065 3 6 0 2.494377 1.008176 -0.594124 4 6 0 1.899398 1.229885 0.851135 5 6 0 0.869162 0.150326 0.935493 6 6 0 1.508930 -1.074176 0.810965 7 1 0 3.459142 1.540607 -0.651324 8 1 0 3.687975 -0.814704 -0.685899 9 1 0 2.775048 -0.473785 -2.165224 10 1 0 0.686212 -1.358323 -1.201033 11 1 0 1.948769 -2.529174 -0.774484 12 1 0 2.693416 1.123377 1.611484 13 1 0 1.495236 2.248490 0.948624 14 1 0 2.313198 -1.376142 1.469908 15 1 0 1.811955 1.501180 -1.310921 16 6 0 -2.503817 -1.258701 0.030404 17 6 0 -1.210156 -0.961164 0.711084 18 6 0 -0.537659 0.210839 0.579679 19 6 0 -1.214797 1.446099 0.056869 20 6 0 -2.343090 1.088135 -0.927802 21 6 0 -3.275569 0.006055 -0.363734 22 1 0 -0.779002 -1.807699 1.248178 23 1 0 -2.266790 -1.854572 -0.880241 24 1 0 -3.141917 -1.911669 0.657454 25 1 0 -1.627864 2.012276 0.917659 26 1 0 -0.489842 2.121483 -0.434861 27 1 0 -2.926584 1.993684 -1.174801 28 1 0 -1.898018 0.734733 -1.877916 29 1 0 -3.806599 0.401535 0.523803 30 1 0 -4.055845 -0.243791 -1.105862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.575941 0.000000 3 C 2.654842 1.556480 0.000000 4 C 3.108414 2.679972 1.578584 0.000000 5 C 2.380451 2.786537 2.391016 1.494640 0.000000 6 C 1.491062 2.310771 2.698438 2.337258 1.387161 7 H 3.554191 2.174947 1.103416 2.187860 3.340489 8 H 2.186050 1.105633 2.180823 3.121190 3.392035 9 H 2.190538 1.103078 2.177921 3.573188 3.692744 10 H 1.103814 2.219992 3.039427 3.518811 2.621876 11 H 1.098649 2.224522 3.583721 4.095802 3.356977 12 H 3.603982 3.108854 2.217565 1.104509 2.175246 13 H 4.059383 3.586723 2.217371 1.100185 2.189620 14 H 2.203514 2.723896 3.158801 2.710256 2.168167 15 H 3.082888 2.171457 1.105690 2.180764 2.785685 16 C 4.172797 5.388551 5.523649 5.123959 3.765837 17 C 3.163775 4.333880 4.393794 3.806525 2.368403 18 C 2.993501 3.702560 3.347656 2.655445 1.452381 19 C 4.134705 4.506086 3.791245 3.221151 2.606509 20 C 4.734425 5.288085 4.849620 4.602544 3.830132 21 C 5.119117 6.045919 5.860853 5.454718 4.345986 22 H 3.047504 4.398597 4.694490 4.069199 2.578387 23 H 3.904206 5.173347 5.562904 5.465223 4.141341 24 H 4.938843 6.271772 6.469911 5.943209 4.518615 25 H 5.015164 5.372937 4.504062 3.613604 3.114854 26 H 4.187254 4.160208 3.189103 2.856081 2.758663 27 H 5.751980 6.149796 5.540327 5.289414 4.717944 28 H 4.345926 4.830863 4.584324 4.702474 3.989246 29 H 5.852952 6.763836 6.428069 5.775094 4.700568 30 H 5.824969 6.770981 6.688400 6.439446 5.345853 6 7 8 9 10 6 C 0.000000 7 H 3.574732 0.000000 8 H 2.656344 2.366654 0.000000 9 H 3.289563 2.611064 1.771458 0.000000 10 H 2.192200 4.049088 3.093778 2.464814 0.000000 11 H 2.196389 4.342754 2.443786 2.615629 1.773947 12 H 2.621656 2.425019 3.165956 4.101355 4.254169 13 H 3.325545 2.630182 4.106450 4.329521 4.276055 14 H 1.082699 3.784209 2.617772 3.773823 3.127512 15 H 3.350624 1.774780 3.045230 2.357514 3.075082 16 C 4.092122 6.622518 6.248880 5.770900 3.420913 17 C 2.723266 5.469676 5.095556 4.938880 2.722156 18 C 2.427609 4.388402 4.528732 4.356287 2.670406 19 C 3.786705 4.728231 5.449780 4.954040 3.613991 20 C 4.747311 5.826410 6.328748 5.492371 3.903394 21 C 5.043634 6.913312 7.019144 6.331317 4.272974 22 H 2.442098 5.725480 4.967955 5.105087 2.889191 23 H 4.210138 6.660777 6.048002 5.383112 3.011543 24 H 4.728144 7.563405 7.046655 6.711594 4.291240 25 H 4.401937 5.344324 6.230679 5.922018 4.604861 26 H 3.969812 3.997342 5.112570 4.515427 3.752222 27 H 5.747070 6.423145 7.202670 6.291101 4.928380 28 H 4.702077 5.554558 5.918190 4.835350 3.393714 29 H 5.524042 7.447778 7.688385 7.163458 5.124208 30 H 5.943945 7.737293 7.776185 6.916375 4.872201 11 12 13 14 15 11 H 0.000000 12 H 4.425886 0.000000 13 H 5.099104 1.772258 0.000000 14 H 2.549429 2.532233 3.752167 0.000000 15 H 4.068198 3.075737 2.400900 4.032770 0.000000 16 C 4.699731 5.931723 5.397772 5.028877 5.295468 17 C 3.826797 4.515961 4.204456 3.627953 4.391446 18 C 3.940020 3.512434 2.901863 3.382071 3.280249 19 C 5.148018 4.218424 2.963670 4.733759 3.321913 20 C 5.615023 5.640532 4.427205 5.788151 4.193064 21 C 5.821495 6.385818 5.432438 6.042105 5.386600 22 H 3.471660 4.558605 4.659889 3.130033 4.920440 23 H 4.270505 6.299248 5.859413 5.169951 5.299314 24 H 5.324176 6.646261 6.236578 5.541224 6.329525 25 H 6.023323 4.465982 3.132173 5.226694 4.130392 26 H 5.262203 3.913678 2.422952 4.870171 2.539788 27 H 6.662249 6.332868 4.911858 6.767978 4.766009 28 H 5.164147 5.779985 4.668507 5.779106 3.830512 29 H 6.587782 6.629804 5.630380 6.442606 6.011953 30 H 6.433364 7.403083 6.422373 6.962867 6.125198 16 17 18 19 20 16 C 0.000000 17 C 1.491781 0.000000 18 C 2.515358 1.357612 0.000000 19 C 2.996367 2.494581 1.502569 0.000000 20 C 2.540006 2.858166 2.510324 1.539727 0.000000 21 C 1.533151 2.521245 2.903121 2.549003 1.535770 22 H 2.181596 1.091323 2.140008 3.492325 3.945519 23 H 1.113786 2.108784 3.063852 3.588774 2.944081 24 H 1.107579 2.153611 3.360543 3.917793 3.485683 25 H 3.500544 3.009734 2.132593 1.110018 2.184333 26 H 3.962097 3.366713 2.163825 1.106120 2.178377 27 H 3.494175 3.903052 3.458858 2.178778 1.105211 28 H 2.825324 3.170511 2.857414 2.171687 1.107113 29 H 2.167272 2.938289 3.274974 2.833122 2.172657 30 H 2.174841 3.451646 3.927514 3.504173 2.176985 21 22 23 24 25 21 C 0.000000 22 H 3.481495 0.000000 23 H 2.178611 2.597283 0.000000 24 H 2.176775 2.437855 1.770201 0.000000 25 H 2.895138 3.927088 4.311982 4.213954 0.000000 26 H 3.498624 4.284239 4.377776 4.949038 1.770969 27 H 2.174923 4.993340 3.915504 4.319179 2.462805 28 H 2.172871 4.181940 2.799259 3.870249 3.085505 29 H 1.107303 3.817300 3.071217 2.410514 2.737973 30 H 1.105445 4.327241 2.417899 2.593523 3.883242 26 27 28 29 30 26 H 0.000000 27 H 2.549815 0.000000 28 H 2.447130 1.771236 0.000000 29 H 3.857219 2.488899 3.085767 0.000000 30 H 4.331413 2.507245 2.491946 1.770418 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7633999 0.6338903 0.5674577 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.0714751167 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_bis_cyclohexane\bis_cyclohexene_IRC_attempt1.chk" B after Tr= -0.000100 0.000319 0.000058 Rot= 1.000000 0.000068 -0.000037 0.000002 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.734751170615E-01 A.U. after 11 cycles NFock= 10 Conv=0.40D-08 -V/T= 1.0017 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.81D-03 Max=1.02D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.33D-03 Max=2.59D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.14D-04 Max=4.19D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.27D-05 Max=1.23D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.40D-05 Max=2.08D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.44D-06 Max=3.53D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.31D-07 Max=4.78D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 66 RMS=8.10D-08 Max=6.97D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 2 RMS=1.34D-08 Max=1.30D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.96D-09 Max=1.74D-08 NDo= 93 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 0.003041083 -0.001257808 0.001565668 2 6 -0.000146481 0.001240876 -0.000685674 3 6 -0.001367385 0.000955341 -0.000058290 4 6 -0.001631346 0.000442729 -0.000053933 5 6 0.000208865 -0.001430327 0.000052689 6 6 0.002794722 0.000075460 0.001111923 7 1 -0.000145764 0.000137135 0.000013439 8 1 0.000100123 0.000255550 -0.000270476 9 1 -0.000242429 0.000132209 -0.000057068 10 1 0.000204978 -0.000389716 0.000186507 11 1 0.000489405 -0.000024179 0.000215672 12 1 -0.000125474 0.000176965 -0.000006759 13 1 -0.000280537 -0.000024274 -0.000029840 14 1 0.000307640 0.000219774 0.000083151 15 1 -0.000136175 0.000056877 0.000000135 16 6 -0.003031356 0.001090073 0.001031678 17 6 -0.000822994 -0.001438699 -0.001951160 18 6 0.000242474 -0.002115625 -0.001066428 19 6 0.001385713 -0.001196484 -0.000558146 20 6 0.000634263 0.000392193 -0.000210690 21 6 -0.000996096 0.002286758 0.000631248 22 1 -0.000051862 -0.000222524 -0.000366578 23 1 -0.000564483 -0.000064070 0.000148367 24 1 -0.000262248 0.000328788 0.000285925 25 1 0.000203860 -0.000073900 -0.000026265 26 1 0.000164551 -0.000166389 -0.000064103 27 1 0.000184885 0.000103795 -0.000041216 28 1 -0.000018072 -0.000069177 -0.000008370 29 1 -0.000003345 0.000307619 0.000042516 30 1 -0.000136513 0.000271031 0.000086078 ------------------------------------------------------------------- Cartesian Forces: Max 0.003041083 RMS 0.000874847 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt109 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 13 Maximum DWI gradient std dev = 0.003725830 at pt 36 Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17519 NET REACTION COORDINATE UP TO THIS POINT = 4.20401 # OF POINTS ALONG THE PATH = 109 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.620369 -1.499082 -0.611240 2 6 0 2.711181 -0.456206 -1.065891 3 6 0 2.490498 1.010834 -0.594313 4 6 0 1.894837 1.231084 0.850970 5 6 0 0.869682 0.146367 0.935595 6 6 0 1.516577 -1.074032 0.814027 7 1 0 3.454218 1.545249 -0.650966 8 1 0 3.691875 -0.806361 -0.694439 9 1 0 2.767236 -0.469425 -2.167493 10 1 0 0.692527 -1.371182 -1.195319 11 1 0 1.965223 -2.530480 -0.767382 12 1 0 2.689376 1.129141 1.611337 13 1 0 1.485875 2.247838 0.947683 14 1 0 2.323459 -1.369120 1.472978 15 1 0 1.807289 1.502970 -1.310940 16 6 0 -2.512186 -1.255609 0.033270 17 6 0 -1.212376 -0.965102 0.705662 18 6 0 -0.536998 0.204976 0.576680 19 6 0 -1.210944 1.442795 0.055304 20 6 0 -2.341315 1.089220 -0.928383 21 6 0 -3.278292 0.012430 -0.361899 22 1 0 -0.780492 -1.815335 1.236326 23 1 0 -2.285209 -1.857128 -0.876134 24 1 0 -3.150992 -1.901252 0.667286 25 1 0 -1.621145 2.009886 0.916840 26 1 0 -0.484369 2.116046 -0.437014 27 1 0 -2.920572 1.997249 -1.176224 28 1 0 -1.898554 0.732370 -1.878293 29 1 0 -3.806661 0.411790 0.525474 30 1 0 -4.060462 -0.234834 -1.102911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.576124 0.000000 3 C 2.656518 1.556694 0.000000 4 C 3.109212 2.680993 1.578659 0.000000 5 C 2.379860 2.785707 2.390599 1.494896 0.000000 6 C 1.490915 2.311467 2.697889 2.336237 1.386587 7 H 3.554227 2.174877 1.103433 2.187734 3.339741 8 H 2.185846 1.105597 2.180717 3.125510 3.395507 9 H 2.190302 1.103106 2.177762 3.572664 3.689047 10 H 1.103810 2.220111 3.044324 3.522022 2.622049 11 H 1.098675 2.224449 3.584239 4.095532 3.356464 12 H 3.604189 3.111487 2.217755 1.104465 2.175720 13 H 4.060509 3.587159 2.217475 1.100177 2.189981 14 H 2.203450 2.725729 3.156862 2.707707 2.167706 15 H 3.088176 2.171507 1.105680 2.180697 2.786826 16 C 4.189592 5.397292 5.527881 5.125829 3.770512 17 C 3.169196 4.334936 4.393806 3.807771 2.371329 18 C 2.994862 3.699442 3.344602 2.653668 1.452930 19 C 4.137059 4.499594 3.782759 3.213064 2.604735 20 C 4.742871 5.285354 4.843982 4.596869 3.830651 21 C 5.132613 6.048885 5.859161 5.451370 4.348232 22 H 3.045923 4.397637 4.694448 4.072659 2.581044 23 H 3.930891 5.192543 5.577814 5.476562 4.153275 24 H 4.956032 6.281492 6.472889 5.941857 4.520018 25 H 5.015505 5.364875 4.493027 3.601805 3.110832 26 H 4.186816 4.150122 3.177432 2.846521 2.756293 27 H 5.758791 6.143961 5.530941 5.280595 4.717157 28 H 4.355182 4.829323 4.581476 4.699724 3.990551 29 H 5.864828 6.765214 6.423939 5.769252 4.701791 30 H 5.840539 6.775361 6.687708 6.436781 5.348565 6 7 8 9 10 6 C 0.000000 7 H 3.572294 0.000000 8 H 2.660646 2.363987 0.000000 9 H 3.289249 2.613562 1.771545 0.000000 10 H 2.191992 4.053249 3.092893 2.462256 0.000000 11 H 2.196219 4.340763 2.441154 2.617535 1.773938 12 H 2.620140 2.424075 3.172975 4.103782 4.256329 13 H 3.324699 2.631290 4.109881 4.327785 4.280090 14 H 1.082753 3.779325 2.624301 3.776165 3.127260 15 H 3.352750 1.774748 3.043804 2.354893 3.084933 16 C 4.107734 6.626534 6.262727 5.773537 3.434090 17 C 2.733275 5.469863 5.102661 4.933358 2.721633 18 C 2.430918 4.385573 4.530111 4.347788 2.671328 19 C 3.788066 4.719433 5.445957 4.941996 3.620184 20 C 4.753838 5.820062 6.328296 5.482888 3.915231 21 C 5.055093 6.910845 7.025968 6.327777 4.286768 22 H 2.450386 5.726095 4.974730 5.097434 2.877491 23 H 4.233610 6.675918 6.071462 5.396344 3.033963 24 H 4.742576 7.566040 7.062429 6.716511 4.303826 25 H 4.400729 5.332280 6.225402 5.909143 4.609330 26 H 3.968058 3.985481 5.103699 4.500239 3.757776 27 H 5.751708 6.412343 7.198388 6.278395 4.939755 28 H 4.709011 5.551511 5.917946 4.826752 3.406624 29 H 5.534238 7.442385 7.694161 7.158542 5.136421 30 H 5.956699 7.735849 7.784100 6.914175 4.887815 11 12 13 14 15 11 H 0.000000 12 H 4.424424 0.000000 13 H 5.099367 1.772098 0.000000 14 H 2.548784 2.528705 3.749649 0.000000 15 H 4.072974 3.075309 2.399899 4.033055 0.000000 16 C 4.723719 5.935787 5.393957 5.046692 5.298539 17 C 3.836326 4.519930 4.202632 3.640622 4.390494 18 C 3.943391 3.511992 2.898783 3.385756 3.277740 19 C 5.152840 4.210952 2.952502 4.733780 3.313604 20 C 5.628003 5.635567 4.416945 5.793970 4.186699 21 C 5.841682 6.383868 5.423038 6.054343 5.383820 22 H 3.473503 4.566241 4.661449 3.144777 4.918975 23 H 4.304811 6.312829 5.864992 5.195796 5.312989 24 H 5.350687 6.647136 6.228491 5.558950 6.331402 25 H 6.026073 4.454057 3.116271 5.223684 4.119967 26 H 5.263065 3.904150 2.411767 4.866041 2.528103 27 H 6.673714 6.324209 4.898015 6.771305 4.755536 28 H 5.177749 5.777893 4.662311 5.785557 3.827399 29 H 6.606290 6.625118 5.617852 6.453509 6.006623 30 H 6.456891 7.401883 6.413302 6.976837 6.123213 16 17 18 19 20 16 C 0.000000 17 C 1.491982 0.000000 18 C 2.515943 1.357150 0.000000 19 C 2.995847 2.494180 1.502741 0.000000 20 C 2.540117 2.857419 2.510510 1.539608 0.000000 21 C 1.533297 2.522551 2.903911 2.548319 1.535678 22 H 2.181605 1.091341 2.139177 3.492207 3.944435 23 H 1.113715 2.109208 3.069069 3.593204 2.947346 24 H 1.107657 2.153157 3.358180 3.914200 3.484918 25 H 3.498301 3.010356 2.132787 1.110000 2.184289 26 H 3.962482 3.365884 2.163916 1.106144 2.178087 27 H 3.494387 3.903197 3.459239 2.178740 1.105206 28 H 2.825363 3.166871 2.856374 2.171707 1.107118 29 H 2.167522 2.942553 3.276597 2.832274 2.172521 30 H 2.174867 3.451930 3.928009 3.503663 2.176935 21 22 23 24 25 21 C 0.000000 22 H 3.483397 0.000000 23 H 2.178508 2.593918 0.000000 24 H 2.176604 2.439357 1.770219 0.000000 25 H 2.893293 3.929514 4.313877 4.207102 0.000000 26 H 3.498121 4.282933 4.384286 4.946619 1.771002 27 H 2.174993 4.993609 3.917903 4.318556 2.463654 28 H 2.172888 4.176328 2.803449 3.870987 3.085737 29 H 1.107291 3.824016 3.070393 2.408355 2.735609 30 H 1.105453 4.327611 2.415531 2.595704 3.881807 26 27 28 29 30 26 H 0.000000 27 H 2.548652 0.000000 28 H 2.447808 1.771254 0.000000 29 H 3.855968 2.488897 3.085732 0.000000 30 H 4.331107 2.507372 2.492097 1.770360 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7637111 0.6333353 0.5668552 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.0138522017 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_bis_cyclohexane\bis_cyclohexene_IRC_attempt1.chk" B after Tr= -0.000099 0.000319 0.000067 Rot= 1.000000 0.000069 -0.000037 0.000002 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.729955699444E-01 A.U. after 11 cycles NFock= 10 Conv=0.51D-08 -V/T= 1.0017 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.80D-03 Max=1.02D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.33D-03 Max=2.58D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.13D-04 Max=4.18D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.29D-05 Max=1.23D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.40D-05 Max=2.07D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.41D-06 Max=3.45D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.26D-07 Max=4.61D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 66 RMS=8.04D-08 Max=6.82D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 2 RMS=1.33D-08 Max=1.31D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.94D-09 Max=1.71D-08 NDo= 93 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 0.002989198 -0.001212425 0.001501744 2 6 -0.000116100 0.001199510 -0.000614370 3 6 -0.001377462 0.000924092 -0.000072516 4 6 -0.001603157 0.000406180 -0.000059827 5 6 0.000183257 -0.001389863 0.000017215 6 6 0.002626680 0.000045054 0.001059496 7 1 -0.000149285 0.000138125 0.000007887 8 1 0.000095204 0.000251797 -0.000250879 9 1 -0.000225532 0.000122912 -0.000049380 10 1 0.000208398 -0.000379039 0.000175863 11 1 0.000480164 -0.000018880 0.000208864 12 1 -0.000123583 0.000166665 -0.000008306 13 1 -0.000272005 -0.000025922 -0.000026557 14 1 0.000283816 0.000206469 0.000084188 15 1 -0.000140841 0.000048861 -0.000000985 16 6 -0.002884423 0.001068175 0.000996641 17 6 -0.000784628 -0.001388632 -0.001899035 18 6 0.000234279 -0.002032776 -0.001055317 19 6 0.001339483 -0.001144726 -0.000550754 20 6 0.000616906 0.000375761 -0.000200958 21 6 -0.000928237 0.002225935 0.000666510 22 1 -0.000052896 -0.000212523 -0.000352171 23 1 -0.000544014 -0.000054613 0.000144697 24 1 -0.000244354 0.000317812 0.000274466 25 1 0.000197561 -0.000071029 -0.000026175 26 1 0.000158139 -0.000159618 -0.000063462 27 1 0.000178887 0.000098367 -0.000041314 28 1 -0.000018664 -0.000068869 -0.000007024 29 1 0.000006272 0.000298152 0.000048747 30 1 -0.000133064 0.000265048 0.000092713 ------------------------------------------------------------------- Cartesian Forces: Max 0.002989198 RMS 0.000844482 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt110 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 13 Maximum DWI gradient std dev = 0.003835563 at pt 36 Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17519 NET REACTION COORDINATE UP TO THIS POINT = 4.37920 # OF POINTS ALONG THE PATH = 110 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.629030 -1.502554 -0.606911 2 6 0 2.710875 -0.452724 -1.067583 3 6 0 2.486455 1.013495 -0.594548 4 6 0 1.890199 1.232222 0.850785 5 6 0 0.870150 0.142383 0.935605 6 6 0 1.524030 -1.073963 0.817051 7 1 0 3.449006 1.550090 -0.650785 8 1 0 3.695742 -0.797846 -0.702627 9 1 0 2.759719 -0.465223 -2.169564 10 1 0 0.699167 -1.384129 -1.189760 11 1 0 1.981944 -2.531672 -0.760263 12 1 0 2.685260 1.134761 1.611130 13 1 0 1.476476 2.247104 0.946822 14 1 0 2.333287 -1.362279 1.476173 15 1 0 1.802296 1.504548 -1.310998 16 6 0 -2.520438 -1.252469 0.036137 17 6 0 -1.214569 -0.969038 0.700197 18 6 0 -0.536336 0.199141 0.573608 19 6 0 -1.207087 1.439519 0.053701 20 6 0 -2.339532 1.090297 -0.928956 21 6 0 -3.280925 0.018857 -0.359902 22 1 0 -0.782076 -1.822897 1.224529 23 1 0 -2.303594 -1.859461 -0.872012 24 1 0 -3.159789 -1.890830 0.677076 25 1 0 -1.614397 2.007510 0.915991 26 1 0 -0.478920 2.110638 -0.439229 27 1 0 -2.914554 2.000759 -1.177696 28 1 0 -1.899136 0.729935 -1.878646 29 1 0 -3.806413 0.422090 0.527418 30 1 0 -4.065136 -0.225766 -1.099640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.576309 0.000000 3 C 2.658164 1.556896 0.000000 4 C 3.109998 2.681919 1.578718 0.000000 5 C 2.379301 2.784813 2.390115 1.495140 0.000000 6 C 1.490766 2.312225 2.697472 2.335318 1.386042 7 H 3.554276 2.174816 1.103450 2.187609 3.338978 8 H 2.185652 1.105561 2.180599 3.129577 3.398795 9 H 2.190068 1.103134 2.177603 3.572099 3.685340 10 H 1.103803 2.220227 3.049143 3.525290 2.622337 11 H 1.098704 2.224368 3.584718 4.095216 3.355984 12 H 3.604270 3.113884 2.217937 1.104421 2.176184 13 H 4.061686 3.587567 2.217582 1.100170 2.190344 14 H 2.203382 2.727738 3.155256 2.705342 2.167254 15 H 3.093287 2.171562 1.105671 2.180641 2.787762 16 C 4.206440 5.405962 5.531848 5.127481 3.775015 17 C 3.174779 4.335981 4.393675 3.808911 2.374178 18 C 2.996364 3.696324 3.341411 2.651822 1.453432 19 C 4.139536 4.493137 3.774119 3.204917 2.602927 20 C 4.751429 5.282683 4.838169 4.591105 3.831082 21 C 5.146198 6.051848 5.857221 5.447802 4.350289 22 H 3.044704 4.396800 4.694406 4.076087 2.583728 23 H 3.957675 5.211723 5.592444 5.487662 4.165034 24 H 4.973144 6.290999 6.475508 5.940202 4.521194 25 H 5.015935 5.356799 4.481829 3.589919 3.106776 26 H 4.186494 4.140102 3.165644 2.836984 2.753941 27 H 5.765688 6.138172 5.521382 5.271721 4.716311 28 H 4.364547 4.827909 4.578507 4.696929 3.991763 29 H 5.876648 6.766414 6.419404 5.763008 4.702668 30 H 5.856321 6.779886 6.686870 6.433964 5.351149 6 7 8 9 10 6 C 0.000000 7 H 3.570117 0.000000 8 H 2.664957 2.361434 0.000000 9 H 3.288976 2.615969 1.771633 0.000000 10 H 2.191778 4.057308 3.092004 2.459731 0.000000 11 H 2.196024 4.338783 2.438560 2.619404 1.773934 12 H 2.618680 2.423235 3.179546 4.105989 4.258445 13 H 3.323942 2.632309 4.113094 4.326117 4.284278 14 H 1.082805 3.775006 2.630976 3.778618 3.126983 15 H 3.354809 1.774714 3.042413 2.352402 3.094518 16 C 4.123034 6.630269 6.276412 5.776238 3.447610 17 C 2.743098 5.469926 5.109635 4.927912 2.721511 18 C 2.434166 4.382597 4.531362 4.339395 2.672578 19 C 3.789365 4.710385 5.442018 4.930162 3.626704 20 C 4.760217 5.813430 6.327783 5.473674 3.927403 21 C 5.066267 6.908058 7.032662 6.324443 4.300949 22 H 2.458670 5.726770 4.981516 5.089937 2.866250 23 H 4.256835 6.690769 6.094896 5.409684 3.056711 24 H 4.756576 7.568310 7.077887 6.721330 4.316637 25 H 4.399431 5.319970 6.219930 5.896436 4.614107 26 H 3.966325 3.973358 5.094749 4.485299 3.763586 27 H 5.756210 6.401222 7.194018 6.265959 4.951423 28 H 4.715813 5.548236 5.917753 4.818502 3.419796 29 H 5.543977 7.436508 7.699583 7.153679 5.148919 30 H 5.969247 7.734175 7.792055 6.912360 4.903928 11 12 13 14 15 11 H 0.000000 12 H 4.422770 0.000000 13 H 5.099641 1.771939 0.000000 14 H 2.548052 2.525334 3.747263 0.000000 15 H 4.077580 3.074931 2.399020 4.033481 0.000000 16 C 4.747848 5.939593 5.389961 5.064031 5.301127 17 C 3.846098 4.523763 4.200727 3.652952 4.389191 18 C 3.946934 3.511484 2.895661 3.389306 3.274908 19 C 5.157792 4.203430 2.941321 4.733682 3.304998 20 C 5.641124 5.630502 4.406661 5.799570 4.179988 21 C 5.862020 6.381659 5.413453 6.066142 5.380612 22 H 3.475855 4.573797 4.662947 3.159269 4.917292 23 H 4.339378 6.326139 5.870346 5.221286 5.326124 24 H 5.377178 6.647650 6.220145 5.576002 6.332717 25 H 6.028904 4.442068 3.100299 5.220488 4.109287 26 H 5.264026 3.894656 2.400695 4.861937 2.516202 27 H 6.685274 6.315491 4.884200 6.774429 4.744751 28 H 5.191498 5.775735 4.656160 5.791854 3.823983 29 H 6.624795 6.619981 5.604952 6.463747 6.000758 30 H 6.480707 7.400483 6.404104 6.990443 6.120899 16 17 18 19 20 16 C 0.000000 17 C 1.492181 0.000000 18 C 2.516487 1.356711 0.000000 19 C 2.995330 2.493824 1.502913 0.000000 20 C 2.540214 2.856666 2.510652 1.539481 0.000000 21 C 1.533446 2.523801 2.904601 2.547578 1.535587 22 H 2.181643 1.091352 2.138392 3.492109 3.943332 23 H 1.113640 2.109662 3.074225 3.597574 2.950526 24 H 1.107735 2.152700 3.355769 3.910609 3.484147 25 H 3.496072 3.011024 2.132989 1.109982 2.184246 26 H 3.962860 3.365097 2.164014 1.106169 2.177798 27 H 3.494598 3.903348 3.459598 2.178710 1.105198 28 H 2.825303 3.163158 2.855261 2.171729 1.107123 29 H 2.167773 2.946650 3.277993 2.831265 2.172386 30 H 2.174902 3.452188 3.928451 3.503115 2.176893 21 22 23 24 25 21 C 0.000000 22 H 3.485215 0.000000 23 H 2.178418 2.590722 0.000000 24 H 2.176442 2.440869 1.770233 0.000000 25 H 2.891360 3.931917 4.315717 4.200282 0.000000 26 H 3.497581 4.281669 4.390720 4.944183 1.771035 27 H 2.175075 4.993846 3.920205 4.317961 2.464544 28 H 2.172914 4.170668 2.807466 3.871610 3.085980 29 H 1.107281 3.830476 3.069583 2.406267 2.733034 30 H 1.105459 4.327941 2.413255 2.597848 3.880259 26 27 28 29 30 26 H 0.000000 27 H 2.547493 0.000000 28 H 2.448525 1.771270 0.000000 29 H 3.854583 2.488979 3.085711 0.000000 30 H 4.330805 2.507457 2.492342 1.770302 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7640512 0.6328070 0.5662657 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.9592119505 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_bis_cyclohexane\bis_cyclohexene_IRC_attempt1.chk" B after Tr= -0.000098 0.000319 0.000076 Rot= 1.000000 0.000070 -0.000037 0.000001 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.725330665944E-01 A.U. after 11 cycles NFock= 10 Conv=0.39D-08 -V/T= 1.0017 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.80D-03 Max=1.02D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.32D-03 Max=2.56D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.13D-04 Max=4.17D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.30D-05 Max=1.23D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.39D-05 Max=2.06D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.39D-06 Max=3.37D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.21D-07 Max=4.45D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 66 RMS=7.99D-08 Max=6.70D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 2 RMS=1.32D-08 Max=1.31D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.92D-09 Max=1.68D-08 NDo= 93 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 0.002930625 -0.001164081 0.001437473 2 6 -0.000084912 0.001155978 -0.000546469 3 6 -0.001381713 0.000890131 -0.000085258 4 6 -0.001569171 0.000369911 -0.000063555 5 6 0.000159899 -0.001348343 -0.000013306 6 6 0.002468916 0.000019731 0.001007721 7 1 -0.000152226 0.000138571 0.000002509 8 1 0.000090506 0.000247275 -0.000231719 9 1 -0.000208665 0.000113787 -0.000042248 10 1 0.000210810 -0.000367242 0.000165653 11 1 0.000469430 -0.000013708 0.000201715 12 1 -0.000121115 0.000156433 -0.000009651 13 1 -0.000262874 -0.000027400 -0.000023275 14 1 0.000261825 0.000194037 0.000084537 15 1 -0.000144864 0.000040840 -0.000001877 16 6 -0.002740701 0.001045084 0.000959974 17 6 -0.000749360 -0.001336497 -0.001844027 18 6 0.000225528 -0.001950266 -0.001041085 19 6 0.001291932 -0.001094692 -0.000544524 20 6 0.000594971 0.000359437 -0.000190963 21 6 -0.000865717 0.002162071 0.000696398 22 1 -0.000053803 -0.000202584 -0.000337901 23 1 -0.000523094 -0.000045386 0.000140693 24 1 -0.000227098 0.000306343 0.000262670 25 1 0.000191289 -0.000068064 -0.000026266 26 1 0.000151647 -0.000153165 -0.000063126 27 1 0.000172430 0.000093096 -0.000040965 28 1 -0.000019741 -0.000068181 -0.000005848 29 1 0.000014827 0.000288223 0.000054231 30 1 -0.000129580 0.000258660 0.000098491 ------------------------------------------------------------------- Cartesian Forces: Max 0.002930625 RMS 0.000814084 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt111 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 13 Maximum DWI gradient std dev = 0.003949088 at pt 36 Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17519 NET REACTION COORDINATE UP TO THIS POINT = 4.55440 # OF POINTS ALONG THE PATH = 111 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.637836 -1.506008 -0.602611 2 6 0 2.710653 -0.449244 -1.069140 3 6 0 2.482253 1.016151 -0.594828 4 6 0 1.885495 1.233294 0.850585 5 6 0 0.870566 0.138373 0.935530 6 6 0 1.531304 -1.073963 0.820036 7 1 0 3.443506 1.555128 -0.650789 8 1 0 3.699582 -0.789174 -0.710454 9 1 0 2.752517 -0.461186 -2.171441 10 1 0 0.706123 -1.397133 -1.184350 11 1 0 1.998906 -2.532745 -0.753137 12 1 0 2.681082 1.140230 1.610867 13 1 0 1.467057 2.246288 0.946046 14 1 0 2.342714 -1.355604 1.479480 15 1 0 1.796973 1.505902 -1.311089 16 6 0 -2.528576 -1.249282 0.039000 17 6 0 -1.216741 -0.972965 0.694695 18 6 0 -0.535675 0.193332 0.570465 19 6 0 -1.203227 1.436266 0.052055 20 6 0 -2.337754 1.091367 -0.929520 21 6 0 -3.283476 0.025331 -0.357745 22 1 0 -0.783755 -1.830383 1.212787 23 1 0 -2.321934 -1.861560 -0.867882 24 1 0 -3.168307 -1.880418 0.686810 25 1 0 -1.607617 2.005154 0.915104 26 1 0 -0.473497 2.105250 -0.441521 27 1 0 -2.908546 2.004218 -1.179203 28 1 0 -1.899785 0.727436 -1.878977 29 1 0 -3.805868 0.432424 0.529629 30 1 0 -4.069870 -0.216591 -1.096055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.576496 0.000000 3 C 2.659772 1.557086 0.000000 4 C 3.110770 2.682753 1.578762 0.000000 5 C 2.378775 2.783867 2.389565 1.495375 0.000000 6 C 1.490616 2.313033 2.697169 2.334485 1.385523 7 H 3.554339 2.174764 1.103465 2.187487 3.338206 8 H 2.185470 1.105526 2.180471 3.133390 3.401902 9 H 2.189839 1.103161 2.177447 3.571503 3.681641 10 H 1.103795 2.220340 3.053868 3.528601 2.622730 11 H 1.098735 2.224280 3.585156 4.094855 3.355536 12 H 3.604223 3.116045 2.218112 1.104377 2.176640 13 H 4.062909 3.587951 2.217691 1.100163 2.190711 14 H 2.203311 2.729895 3.153957 2.703137 2.166811 15 H 3.098204 2.171622 1.105665 2.180593 2.788487 16 C 4.223335 5.414569 5.535551 5.128925 3.779354 17 C 3.180527 4.337030 4.393405 3.809954 2.376958 18 C 2.998001 3.693217 3.338087 2.649915 1.453894 19 C 4.142126 4.486723 3.765332 3.196725 2.601091 20 C 4.760099 5.280094 4.832199 4.585275 3.831439 21 C 5.159871 6.054824 5.855046 5.444033 4.352172 22 H 3.043845 4.396092 4.694362 4.079486 2.586436 23 H 3.984540 5.230877 5.606780 5.498518 4.176611 24 H 4.990170 6.300301 6.477772 5.938261 4.522154 25 H 5.016441 5.348715 4.470466 3.577955 3.102689 26 H 4.186271 4.130152 3.153744 2.827488 2.751614 27 H 5.772671 6.132454 5.511668 5.262812 4.715417 28 H 4.374031 4.826651 4.575441 4.694118 3.992905 29 H 5.888412 6.767455 6.414484 5.756389 4.703218 30 H 5.872308 6.784567 6.685896 6.431015 5.353621 6 7 8 9 10 6 C 0.000000 7 H 3.568188 0.000000 8 H 2.669257 2.359001 0.000000 9 H 3.288737 2.618277 1.771720 0.000000 10 H 2.191558 4.061256 3.091115 2.457249 0.000000 11 H 2.195807 4.336825 2.436013 2.621235 1.773936 12 H 2.617261 2.422503 3.185667 4.107979 4.260506 13 H 3.323262 2.633236 4.116088 4.324528 4.288604 14 H 1.082855 3.771226 2.637753 3.781157 3.126683 15 H 3.356781 1.774681 3.041061 2.350043 3.103808 16 C 4.138040 6.633724 6.289939 5.779021 3.461462 17 C 2.752755 5.469871 5.116489 4.922567 2.721789 18 C 2.437360 4.379478 4.532490 4.331125 2.674138 19 C 3.790608 4.701090 5.437972 4.918554 3.633519 20 C 4.766467 5.806525 6.327231 5.464764 3.939892 21 C 5.077176 6.904958 7.039241 6.321345 4.315504 22 H 2.466966 5.727507 4.988315 5.082609 2.855470 23 H 4.279814 6.705310 6.118288 5.423132 3.079768 24 H 4.770163 7.570219 7.093029 6.726066 4.329666 25 H 4.398048 5.307390 6.214263 5.883907 4.619161 26 H 3.964612 3.960977 5.085725 4.470613 3.769613 27 H 5.760592 6.389794 7.189584 6.253829 4.963370 28 H 4.722508 5.544753 5.917640 4.810641 3.433228 29 H 5.553282 7.430160 7.704667 7.148897 5.161692 30 H 5.981609 7.732275 7.800060 6.910951 4.920527 11 12 13 14 15 11 H 0.000000 12 H 4.420930 0.000000 13 H 5.099925 1.771780 0.000000 14 H 2.547242 2.522090 3.744990 0.000000 15 H 4.082004 3.074605 2.398265 4.034021 0.000000 16 C 4.772091 5.943152 5.385798 5.080920 5.303221 17 C 3.856102 4.527470 4.198755 3.664973 4.387531 18 C 3.950635 3.510922 2.892512 3.392732 3.271747 19 C 5.162852 4.195878 2.930150 4.733475 3.296091 20 C 5.654372 5.625359 4.396382 5.804974 4.172937 21 C 5.882487 6.379214 5.403710 6.077532 5.376980 22 H 3.478703 4.581277 4.664392 3.173539 4.915374 23 H 4.374164 6.339172 5.875474 5.246431 5.338691 24 H 5.403616 6.647822 6.211562 5.592415 6.333464 25 H 6.031796 4.430025 3.084271 5.217119 4.098344 26 H 5.265062 3.885219 2.389767 4.857859 2.504077 27 H 6.696914 6.306735 4.870440 6.777369 4.733669 28 H 5.205391 5.773539 4.650086 5.798025 3.820279 29 H 6.643276 6.614422 5.591712 6.473355 5.994366 30 H 6.504784 7.398902 6.394804 7.003711 6.118257 16 17 18 19 20 16 C 0.000000 17 C 1.492380 0.000000 18 C 2.516991 1.356294 0.000000 19 C 2.994810 2.493504 1.503084 0.000000 20 C 2.540291 2.855908 2.510759 1.539349 0.000000 21 C 1.533597 2.524998 2.905204 2.546784 1.535496 22 H 2.181709 1.091358 2.137649 3.492027 3.942209 23 H 1.113562 2.110142 3.079309 3.601867 2.953612 24 H 1.107811 2.152241 3.353316 3.907026 3.483367 25 H 3.493862 3.011736 2.133198 1.109963 2.184203 26 H 3.963223 3.364343 2.164119 1.106193 2.177511 27 H 3.494804 3.903500 3.459937 2.178687 1.105189 28 H 2.825142 3.159383 2.854090 2.171754 1.107128 29 H 2.168024 2.950583 3.279176 2.830108 2.172252 30 H 2.174946 3.452424 3.928850 3.502533 2.176859 21 22 23 24 25 21 C 0.000000 22 H 3.486955 0.000000 23 H 2.178339 2.587692 0.000000 24 H 2.176291 2.442385 1.770245 0.000000 25 H 2.889350 3.934299 4.317495 4.193512 0.000000 26 H 3.497007 4.280444 4.397054 4.941729 1.771068 27 H 2.175168 4.994048 3.922406 4.317392 2.465469 28 H 2.172947 4.164969 2.811303 3.872120 3.086230 29 H 1.107272 3.836687 3.068788 2.404253 2.730270 30 H 1.105462 4.328237 2.411072 2.599951 3.878608 26 27 28 29 30 26 H 0.000000 27 H 2.546340 0.000000 28 H 2.449275 1.771286 0.000000 29 H 3.853074 2.489142 3.085704 0.000000 30 H 4.330504 2.507505 2.492674 1.770245 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7644255 0.6323018 0.5656876 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.9073647373 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_bis_cyclohexane\bis_cyclohexene_IRC_attempt1.chk" B after Tr= -0.000096 0.000319 0.000084 Rot= 1.000000 0.000071 -0.000037 0.000001 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.720876541365E-01 A.U. after 11 cycles NFock= 10 Conv=0.49D-08 -V/T= 1.0017 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.80D-03 Max=1.02D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.32D-03 Max=2.55D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.13D-04 Max=4.16D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.32D-05 Max=1.23D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.39D-05 Max=2.05D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.37D-06 Max=3.30D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.17D-07 Max=4.30D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 66 RMS=7.95D-08 Max=6.59D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 2 RMS=1.31D-08 Max=1.30D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.90D-09 Max=1.65D-08 NDo= 93 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 0.002865926 -0.001113274 0.001373134 2 6 -0.000053235 0.001110837 -0.000481951 3 6 -0.001380189 0.000853996 -0.000096582 4 6 -0.001529953 0.000334188 -0.000065485 5 6 0.000138639 -0.001305766 -0.000039523 6 6 0.002319923 -0.000001315 0.000956757 7 1 -0.000154569 0.000138484 -0.000002642 8 1 0.000086017 0.000242071 -0.000213042 9 1 -0.000191910 0.000104897 -0.000035652 10 1 0.000212274 -0.000354499 0.000155833 11 1 0.000457392 -0.000008698 0.000194313 12 1 -0.000118130 0.000146292 -0.000010813 13 1 -0.000253205 -0.000028698 -0.000020020 14 1 0.000241405 0.000182351 0.000084291 15 1 -0.000148188 0.000032903 -0.000002563 16 6 -0.002600159 0.001020659 0.000921949 17 6 -0.000716679 -0.001282746 -0.001786412 18 6 0.000216324 -0.001868139 -0.001024089 19 6 0.001243371 -0.001046243 -0.000539321 20 6 0.000569002 0.000343385 -0.000180627 21 6 -0.000808022 0.002095435 0.000721280 22 1 -0.000054572 -0.000192729 -0.000323708 23 1 -0.000501808 -0.000036461 0.000136387 24 1 -0.000210497 0.000294440 0.000250615 25 1 0.000185074 -0.000065009 -0.000026518 26 1 0.000145110 -0.000147016 -0.000063073 27 1 0.000165561 0.000087995 -0.000040180 28 1 -0.000021246 -0.000067115 -0.000004830 29 1 0.000022388 0.000277880 0.000059012 30 1 -0.000126044 0.000251897 0.000103461 ------------------------------------------------------------------- Cartesian Forces: Max 0.002865926 RMS 0.000783628 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt112 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 17 Maximum DWI gradient std dev = 0.004067439 at pt 36 Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17519 NET REACTION COORDINATE UP TO THIS POINT = 4.72959 # OF POINTS ALONG THE PATH = 112 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.646781 -1.509436 -0.598343 2 6 0 2.710525 -0.445769 -1.070562 3 6 0 2.477897 1.018795 -0.595153 4 6 0 1.880734 1.234298 0.850373 5 6 0 0.870935 0.134340 0.935374 6 6 0 1.538411 -1.074024 0.822981 7 1 0 3.437718 1.560361 -0.650981 8 1 0 3.703400 -0.780353 -0.717912 9 1 0 2.745648 -0.457316 -2.173129 10 1 0 0.713388 -1.410169 -1.179087 11 1 0 2.016083 -2.533692 -0.746010 12 1 0 2.676853 1.145538 1.610549 13 1 0 1.457635 2.245390 0.945360 14 1 0 2.351766 -1.349082 1.482890 15 1 0 1.791321 1.507018 -1.311211 16 6 0 -2.536600 -1.246047 0.041856 17 6 0 -1.218900 -0.976879 0.689159 18 6 0 -0.535015 0.187550 0.567254 19 6 0 -1.199368 1.433035 0.050357 20 6 0 -2.335992 1.092430 -0.930073 21 6 0 -3.285953 0.031850 -0.355430 22 1 0 -0.785532 -1.837792 1.201101 23 1 0 -2.340212 -1.863419 -0.863751 24 1 0 -3.176549 -1.870031 0.696474 25 1 0 -1.600799 2.002821 0.914171 26 1 0 -0.468102 2.099871 -0.443907 27 1 0 -2.902562 2.007627 -1.180732 28 1 0 -1.900522 0.724882 -1.879292 29 1 0 -3.805039 0.442781 0.532105 30 1 0 -4.074670 -0.207314 -1.092162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.576683 0.000000 3 C 2.661338 1.557266 0.000000 4 C 3.111525 2.683499 1.578794 0.000000 5 C 2.378282 2.782876 2.388954 1.495603 0.000000 6 C 1.490466 2.313884 2.696967 2.333728 1.385028 7 H 3.554417 2.174722 1.103480 2.187369 3.337430 8 H 2.185301 1.105491 2.180336 3.136949 3.404832 9 H 2.189616 1.103187 2.177293 3.570882 3.677961 10 H 1.103785 2.220451 3.058486 3.531941 2.623219 11 H 1.098768 2.224187 3.585554 4.094448 3.355118 12 H 3.604045 3.117972 2.218281 1.104333 2.177090 13 H 4.064174 3.588316 2.217803 1.100156 2.191084 14 H 2.203236 2.732178 3.152938 2.701074 2.166374 15 H 3.102913 2.171687 1.105661 2.180554 2.788996 16 C 4.240272 5.423121 5.538996 5.130171 3.783535 17 C 3.186441 4.338096 4.393004 3.810909 2.379672 18 C 2.999769 3.690130 3.334636 2.647958 1.454318 19 C 4.144817 4.480360 3.756402 3.188503 2.599234 20 C 4.768882 5.277606 4.826087 4.579399 3.831737 21 C 5.173629 6.057828 5.852648 5.440083 4.353895 22 H 3.043347 4.395520 4.694314 4.082857 2.589169 23 H 4.011467 5.249995 5.620808 5.509125 4.188002 24 H 5.007104 6.309403 6.479689 5.936047 4.522908 25 H 5.017013 5.340624 4.458937 3.565917 3.098570 26 H 4.186130 4.120273 3.141737 2.818051 2.749318 27 H 5.779743 6.126828 5.501820 5.253888 4.714487 28 H 4.383648 4.825580 4.572302 4.691319 3.994003 29 H 5.900119 6.768355 6.409195 5.749418 4.703455 30 H 5.888495 6.789417 6.684795 6.427948 5.355990 6 7 8 9 10 6 C 0.000000 7 H 3.566499 0.000000 8 H 2.673532 2.356695 0.000000 9 H 3.288529 2.620480 1.771806 0.000000 10 H 2.191332 4.065085 3.090231 2.454818 0.000000 11 H 2.195572 4.334899 2.433521 2.623027 1.773944 12 H 2.615869 2.421882 3.191330 4.109756 4.262500 13 H 3.322651 2.634065 4.118866 4.323028 4.293051 14 H 1.082905 3.767964 2.644598 3.783763 3.126362 15 H 3.358648 1.774647 3.039757 2.347819 3.112776 16 C 4.152766 6.636899 6.303311 5.781903 3.475638 17 C 2.762265 5.469704 5.123233 4.917345 2.722466 18 C 2.440505 4.376222 4.533504 4.322997 2.675990 19 C 3.791798 4.691551 5.433826 4.907186 3.640601 20 C 4.772601 5.799360 6.326657 5.456186 3.952686 21 C 5.087839 6.901554 7.045717 6.318507 4.330422 22 H 2.475283 5.728306 4.995128 5.075468 2.845157 23 H 4.302549 6.719525 6.141625 5.436688 3.103119 24 H 4.783354 7.571773 7.107854 6.730736 4.342903 25 H 4.396582 5.294537 6.208404 5.871567 4.624466 26 H 3.962918 3.948340 5.076634 4.456188 3.775816 27 H 5.764866 6.378074 7.185108 6.242041 4.975582 28 H 4.729123 5.541081 5.917642 4.803211 3.446919 29 H 5.562173 7.423356 7.709427 7.144226 5.174725 30 H 5.993800 7.730154 7.808125 6.909973 4.937601 11 12 13 14 15 11 H 0.000000 12 H 4.418905 0.000000 13 H 5.100218 1.771622 0.000000 14 H 2.546366 2.518949 3.742811 0.000000 15 H 4.086234 3.074332 2.397634 4.034651 0.000000 16 C 4.796424 5.946476 5.381484 5.097384 5.304815 17 C 3.866328 4.531060 4.196724 3.676710 4.385505 18 C 3.954482 3.510314 2.889346 3.396047 3.268251 19 C 5.168002 4.188310 2.919009 4.733168 3.286877 20 C 5.667733 5.620160 4.386134 5.810202 4.165556 21 C 5.903063 6.376553 5.393833 6.088536 5.372927 22 H 3.482035 4.588683 4.665788 3.187613 4.913210 23 H 4.409131 6.351923 5.880377 5.271236 5.350666 24 H 5.429975 6.647669 6.202765 5.608218 6.333639 25 H 6.034731 4.417938 3.068196 5.213584 4.087128 26 H 5.266152 3.875859 2.379013 4.853811 2.491723 27 H 6.708624 6.297961 4.856759 6.780143 4.722305 28 H 5.219428 5.771334 4.644116 5.804097 3.816301 29 H 6.661714 6.608467 5.578164 6.482362 5.987458 30 H 6.529098 7.397156 6.385424 7.016666 6.115289 16 17 18 19 20 16 C 0.000000 17 C 1.492577 0.000000 18 C 2.517457 1.355897 0.000000 19 C 2.994285 2.493218 1.503256 0.000000 20 C 2.540347 2.855144 2.510839 1.539210 0.000000 21 C 1.533750 2.526146 2.905727 2.545942 1.535405 22 H 2.181801 1.091359 2.136945 3.491960 3.941070 23 H 1.113481 2.110646 3.084313 3.606068 2.956596 24 H 1.107887 2.151781 3.350826 3.903454 3.482580 25 H 3.491676 3.012489 2.133413 1.109945 2.184161 26 H 3.963562 3.363619 2.164231 1.106218 2.177225 27 H 3.495003 3.903651 3.460261 2.178670 1.105177 28 H 2.824884 3.155557 2.852879 2.171783 1.107132 29 H 2.168277 2.954356 3.280157 2.828817 2.172120 30 H 2.174999 3.452645 3.929215 3.501921 2.176834 21 22 23 24 25 21 C 0.000000 22 H 3.488619 0.000000 23 H 2.178270 2.584822 0.000000 24 H 2.176148 2.443901 1.770255 0.000000 25 H 2.887275 3.936661 4.319207 4.186808 0.000000 26 H 3.496401 4.279253 4.403264 4.939258 1.771100 27 H 2.175271 4.994216 3.924501 4.316851 2.466420 28 H 2.172986 4.159246 2.814952 3.872517 3.086486 29 H 1.107263 3.842655 3.068011 2.402315 2.727338 30 H 1.105462 4.328503 2.408982 2.602011 3.876868 26 27 28 29 30 26 H 0.000000 27 H 2.545194 0.000000 28 H 2.450051 1.771300 0.000000 29 H 3.851453 2.489381 3.085709 0.000000 30 H 4.330204 2.507518 2.493087 1.770188 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7648392 0.6318164 0.5651190 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.8581226524 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_bis_cyclohexane\bis_cyclohexene_IRC_attempt1.chk" B after Tr= -0.000095 0.000319 0.000092 Rot= 1.000000 0.000072 -0.000037 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716593821655E-01 A.U. after 11 cycles NFock= 10 Conv=0.64D-08 -V/T= 1.0016 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.80D-03 Max=1.02D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.32D-03 Max=2.54D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.13D-04 Max=4.15D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.34D-05 Max=1.23D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.39D-05 Max=2.04D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.35D-06 Max=3.23D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.14D-07 Max=4.16D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 66 RMS=7.92D-08 Max=6.50D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 2 RMS=1.30D-08 Max=1.29D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.88D-09 Max=1.62D-08 NDo= 93 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 0.002795589 -0.001060509 0.001308920 2 6 -0.000021356 0.001064549 -0.000420729 3 6 -0.001372978 0.000816158 -0.000106519 4 6 -0.001486035 0.000299207 -0.000065934 5 6 0.000119256 -0.001262117 -0.000061988 6 6 0.002178477 -0.000018737 0.000906644 7 1 -0.000156303 0.000137870 -0.000007523 8 1 0.000081729 0.000236257 -0.000194876 9 1 -0.000175338 0.000096286 -0.000029569 10 1 0.000212840 -0.000340965 0.000146366 11 1 0.000444212 -0.000003882 0.000186716 12 1 -0.000114690 0.000136269 -0.000011802 13 1 -0.000243071 -0.000029806 -0.000016818 14 1 0.000222348 0.000171290 0.000083544 15 1 -0.000150767 0.000025124 -0.000003064 16 6 -0.002462728 0.000994778 0.000882809 17 6 -0.000686136 -0.001227745 -0.001726415 18 6 0.000206768 -0.001786441 -0.001004654 19 6 0.001194064 -0.000999206 -0.000535027 20 6 0.000539501 0.000327735 -0.000169904 21 6 -0.000754672 0.002026261 0.000741524 22 1 -0.000055198 -0.000182960 -0.000309558 23 1 -0.000480225 -0.000027895 0.000131804 24 1 -0.000194561 0.000282155 0.000238367 25 1 0.000178938 -0.000061865 -0.000026914 26 1 0.000138551 -0.000141153 -0.000063276 27 1 0.000158325 0.000083071 -0.000038979 28 1 -0.000023122 -0.000065678 -0.000003955 29 1 0.000029026 0.000267167 0.000063133 30 1 -0.000122443 0.000244783 0.000107675 ------------------------------------------------------------------- Cartesian Forces: Max 0.002795589 RMS 0.000753099 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt113 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 17 Maximum DWI gradient std dev = 0.004191688 at pt 36 Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17519 NET REACTION COORDINATE UP TO THIS POINT = 4.90478 # OF POINTS ALONG THE PATH = 113 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.655860 -1.512830 -0.594107 2 6 0 2.710497 -0.442304 -1.071848 3 6 0 2.473390 1.021424 -0.595522 4 6 0 1.875925 1.235230 0.850154 5 6 0 0.871257 0.130284 0.935144 6 6 0 1.545362 -1.074140 0.825888 7 1 0 3.431643 1.565786 -0.651368 8 1 0 3.707203 -0.771395 -0.724990 9 1 0 2.739133 -0.453617 -2.174630 10 1 0 0.720956 -1.423213 -1.173969 11 1 0 2.033452 -2.534509 -0.738888 12 1 0 2.672585 1.150679 1.610178 13 1 0 1.448224 2.244411 0.944768 14 1 0 2.360463 -1.342703 1.486397 15 1 0 1.785339 1.507886 -1.311359 16 6 0 -2.544514 -1.242766 0.044700 17 6 0 -1.221050 -0.980777 0.683594 18 6 0 -0.534360 0.181796 0.563976 19 6 0 -1.195511 1.429821 0.048601 20 6 0 -2.334259 1.093487 -0.930614 21 6 0 -3.288365 0.038410 -0.352959 22 1 0 -0.787409 -1.845122 1.189474 23 1 0 -2.358418 -1.865031 -0.859628 24 1 0 -3.184518 -1.859680 0.706055 25 1 0 -1.593934 2.000518 0.913182 26 1 0 -0.462739 2.094492 -0.446405 27 1 0 -2.896616 2.010990 -1.182270 28 1 0 -1.901367 0.722282 -1.879594 29 1 0 -3.803937 0.453151 0.534842 30 1 0 -4.079537 -0.197939 -1.087961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.576871 0.000000 3 C 2.662856 1.557435 0.000000 4 C 3.112258 2.684161 1.578814 0.000000 5 C 2.377821 2.781848 2.388284 1.495824 0.000000 6 C 1.490316 2.314770 2.696856 2.333035 1.384555 7 H 3.554512 2.174690 1.103493 2.187256 3.336654 8 H 2.185146 1.105457 2.180196 3.140254 3.407588 9 H 2.189399 1.103212 2.177142 3.570245 3.674316 10 H 1.103774 2.220559 3.062985 3.535300 2.623794 11 H 1.098802 2.224090 3.585912 4.093996 3.354728 12 H 3.603732 3.119663 2.218445 1.104289 2.177536 13 H 4.065477 3.588664 2.217917 1.100148 2.191465 14 H 2.203157 2.734568 3.152180 2.699134 2.165942 15 H 3.107401 2.171755 1.105660 2.180524 2.789285 16 C 4.257247 5.431625 5.542184 5.131228 3.787564 17 C 3.192525 4.339192 4.392475 3.811783 2.382327 18 C 3.001662 3.687074 3.331061 2.645958 1.454708 19 C 4.147600 4.474053 3.747335 3.180263 2.597361 20 C 4.777779 5.275240 4.819852 4.573497 3.831989 21 C 5.187472 6.060877 5.850041 5.435969 4.355468 22 H 3.043213 4.395091 4.694264 4.086204 2.591927 23 H 4.038438 5.269069 5.634514 5.519478 4.199201 24 H 5.023941 6.318314 6.481265 5.933576 4.523466 25 H 5.017638 5.332527 4.447239 3.553809 3.094418 26 H 4.186054 4.110466 3.129627 2.808691 2.747060 27 H 5.786906 6.121320 5.491856 5.244969 4.713530 28 H 4.393412 4.824728 4.569117 4.688558 3.995078 29 H 5.911767 6.769131 6.403553 5.742117 4.703395 30 H 5.904881 6.794449 6.683577 6.424780 5.358269 6 7 8 9 10 6 C 0.000000 7 H 3.565045 0.000000 8 H 2.677766 2.354520 0.000000 9 H 3.288350 2.622572 1.771891 0.000000 10 H 2.191101 4.068789 3.089355 2.452443 0.000000 11 H 2.195321 4.333015 2.431092 2.624777 1.773957 12 H 2.614492 2.421378 3.196531 4.111322 4.264417 13 H 3.322100 2.634793 4.121427 4.321625 4.297607 14 H 1.082954 3.765205 2.651477 3.786421 3.126021 15 H 3.360398 1.774615 3.038505 2.345731 3.121398 16 C 4.167226 6.639798 6.316531 5.784904 3.490130 17 C 2.771642 5.469429 5.129876 4.912270 2.723541 18 C 2.443607 4.372832 4.534408 4.315028 2.678119 19 C 3.792938 4.681772 5.429585 4.896072 3.647920 20 C 4.778636 5.791948 6.326083 5.447974 3.965771 21 C 5.098271 6.897857 7.052103 6.315957 4.345694 22 H 2.483632 5.729170 5.001959 5.068529 2.835319 23 H 4.325040 6.733400 6.164895 5.450354 3.126749 24 H 4.796165 7.572978 7.122364 6.735355 4.356343 25 H 4.395034 5.281404 6.202351 5.859422 4.629994 26 H 3.961241 3.935447 5.067477 4.442027 3.782159 27 H 5.769046 6.366076 7.180612 6.230629 4.988050 28 H 4.735684 5.537240 5.917789 4.796251 3.460872 29 H 5.570667 7.416109 7.713878 7.139695 5.188009 30 H 6.005834 7.727817 7.816260 6.909449 4.955142 11 12 13 14 15 11 H 0.000000 12 H 4.416698 0.000000 13 H 5.100516 1.771463 0.000000 14 H 2.545433 2.515890 3.740713 0.000000 15 H 4.090262 3.074115 2.397129 4.035352 0.000000 16 C 4.820828 5.949574 5.377032 5.113441 5.305903 17 C 3.876767 4.534541 4.194648 3.688187 4.383110 18 C 3.958463 3.509668 2.886177 3.399258 3.264414 19 C 5.173225 4.180743 2.907921 4.732769 3.277354 20 C 5.681198 5.614925 4.375941 5.815271 4.157858 21 C 5.923732 6.373695 5.383847 6.099178 5.368460 22 H 3.485841 4.596018 4.667142 3.201513 4.910790 23 H 4.444244 6.364389 5.885055 5.295706 5.362029 24 H 5.456232 6.647207 6.193774 5.623434 6.333241 25 H 6.037693 4.405816 3.052082 5.209891 4.075629 26 H 5.267273 3.866597 2.368463 4.849794 2.479134 27 H 6.720396 6.289190 4.843182 6.782767 4.710677 28 H 5.233613 5.769148 4.638281 5.810099 3.812068 29 H 6.680091 6.602139 5.564337 6.490792 5.980044 30 H 6.553629 7.395261 6.375986 7.029325 6.111998 16 17 18 19 20 16 C 0.000000 17 C 1.492775 0.000000 18 C 2.517885 1.355518 0.000000 19 C 2.993752 2.492960 1.503429 0.000000 20 C 2.540379 2.854377 2.510899 1.539068 0.000000 21 C 1.533904 2.527246 2.906179 2.545057 1.535315 22 H 2.181916 1.091354 2.136277 3.491904 3.939917 23 H 1.113398 2.111171 3.089230 3.610164 2.959468 24 H 1.107962 2.151321 3.348306 3.899900 3.481784 25 H 3.489520 3.013282 2.133633 1.109926 2.184117 26 H 3.963870 3.362917 2.164349 1.106243 2.176938 27 H 3.495191 3.903798 3.460575 2.178660 1.105165 28 H 2.824529 3.151693 2.851643 2.171815 1.107137 29 H 2.168530 2.957969 3.280948 2.827402 2.171991 30 H 2.175059 3.452852 3.929552 3.501284 2.176818 21 22 23 24 25 21 C 0.000000 22 H 3.490212 0.000000 23 H 2.178211 2.582109 0.000000 24 H 2.176015 2.445412 1.770264 0.000000 25 H 2.885148 3.939006 4.320851 4.180190 0.000000 26 H 3.495765 4.278092 4.409328 4.936773 1.771133 27 H 2.175384 4.994350 3.926486 4.316335 2.467389 28 H 2.173031 4.153510 2.818407 3.872801 3.086745 29 H 1.107255 3.848382 3.067252 2.400454 2.724261 30 H 1.105460 4.328745 2.406986 2.604024 3.875050 26 27 28 29 30 26 H 0.000000 27 H 2.544058 0.000000 28 H 2.450845 1.771313 0.000000 29 H 3.849734 2.489693 3.085726 0.000000 30 H 4.329904 2.507502 2.493575 1.770131 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7652970 0.6313478 0.5645583 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.8113013747 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_bis_cyclohexane\bis_cyclohexene_IRC_attempt1.chk" B after Tr= -0.000093 0.000318 0.000100 Rot= 1.000000 0.000072 -0.000037 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.712482996249E-01 A.U. after 11 cycles NFock= 10 Conv=0.83D-08 -V/T= 1.0016 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.80D-03 Max=1.02D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.32D-03 Max=2.52D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.12D-04 Max=4.15D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.36D-05 Max=1.23D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.38D-05 Max=2.03D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.33D-06 Max=3.16D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.11D-07 Max=4.03D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 66 RMS=7.90D-08 Max=6.42D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 2 RMS=1.29D-08 Max=1.27D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.86D-09 Max=1.58D-08 NDo= 93 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 0.002720028 -0.001006253 0.001244958 2 6 0.000010479 0.001017495 -0.000362693 3 6 -0.001360196 0.000777012 -0.000115087 4 6 -0.001437937 0.000265141 -0.000065168 5 6 0.000101560 -0.001217412 -0.000081182 6 6 0.002043570 -0.000033085 0.000857383 7 1 -0.000157427 0.000136736 -0.000012094 8 1 0.000077630 0.000229896 -0.000177237 9 1 -0.000159003 0.000087989 -0.000023976 10 1 0.000212550 -0.000326773 0.000137218 11 1 0.000430027 0.000000711 0.000178971 12 1 -0.000110852 0.000126393 -0.000012625 13 1 -0.000232541 -0.000030722 -0.000013692 14 1 0.000204485 0.000160756 0.000082374 15 1 -0.000152568 0.000017564 -0.000003397 16 6 -0.002328332 0.000967343 0.000842762 17 6 -0.000657339 -0.001171791 -0.001664231 18 6 0.000196929 -0.001705179 -0.000983063 19 6 0.001144227 -0.000953404 -0.000531530 20 6 0.000506939 0.000312580 -0.000158770 21 6 -0.000705224 0.001954755 0.000757475 22 1 -0.000055676 -0.000173278 -0.000295421 23 1 -0.000458407 -0.000019735 0.000126969 24 1 -0.000179298 0.000269531 0.000225984 25 1 0.000172899 -0.000058635 -0.000027444 26 1 0.000131989 -0.000135554 -0.000063710 27 1 0.000150764 0.000078329 -0.000037384 28 1 -0.000025316 -0.000063880 -0.000003211 29 1 0.000034807 0.000256127 0.000066636 30 1 -0.000118768 0.000237344 0.000111185 ------------------------------------------------------------------- Cartesian Forces: Max 0.002720028 RMS 0.000722489 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt114 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 17 Maximum DWI gradient std dev = 0.004322805 at pt 36 Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17519 NET REACTION COORDINATE UP TO THIS POINT = 5.07997 # OF POINTS ALONG THE PATH = 114 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.665069 -1.516183 -0.589905 2 6 0 2.710578 -0.438850 -1.072998 3 6 0 2.468740 1.024031 -0.595933 4 6 0 1.871078 1.236088 0.849929 5 6 0 0.871534 0.126205 0.934843 6 6 0 1.552164 -1.074307 0.828755 7 1 0 3.425281 1.571399 -0.651951 8 1 0 3.710995 -0.762306 -0.731677 9 1 0 2.732991 -0.450089 -2.175949 10 1 0 0.728823 -1.436243 -1.168993 11 1 0 2.050994 -2.535193 -0.731774 12 1 0 2.668291 1.155646 1.609757 13 1 0 1.438839 2.243350 0.944276 14 1 0 2.368823 -1.336462 1.489993 15 1 0 1.779030 1.508494 -1.311531 16 6 0 -2.552317 -1.239440 0.047531 17 6 0 -1.223197 -0.984653 0.678002 18 6 0 -0.533708 0.176069 0.560633 19 6 0 -1.191656 1.426623 0.046779 20 6 0 -2.332566 1.094540 -0.931139 21 6 0 -3.290719 0.045006 -0.350331 22 1 0 -0.789388 -1.852372 1.177909 23 1 0 -2.376539 -1.866390 -0.855520 24 1 0 -3.192216 -1.849382 0.715543 25 1 0 -1.587015 1.998250 0.912128 26 1 0 -0.457407 2.089101 -0.449034 27 1 0 -2.890724 2.014310 -1.183802 28 1 0 -1.902341 0.719647 -1.879887 29 1 0 -3.802571 0.463523 0.537841 30 1 0 -4.084477 -0.188469 -1.083456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.577059 0.000000 3 C 2.664322 1.557593 0.000000 4 C 3.112967 2.684740 1.578824 0.000000 5 C 2.377392 2.780790 2.387558 1.496041 0.000000 6 C 1.490167 2.315684 2.696825 2.332398 1.384103 7 H 3.554626 2.174669 1.103504 2.187150 3.335885 8 H 2.185004 1.105423 2.180052 3.143303 3.410173 9 H 2.189190 1.103235 2.176995 3.569597 3.670717 10 H 1.103762 2.220666 3.067353 3.538665 2.624450 11 H 1.098838 2.223991 3.586229 4.093497 3.354367 12 H 3.603281 3.121118 2.218606 1.104245 2.177979 13 H 4.066815 3.588999 2.218035 1.100140 2.191855 14 H 2.203076 2.737047 3.151666 2.697303 2.165516 15 H 3.111656 2.171826 1.105661 2.180502 2.789349 16 C 4.274255 5.440091 5.545120 5.132106 3.791446 17 C 3.198780 4.340333 4.391825 3.812584 2.384926 18 C 3.003677 3.684055 3.327368 2.643923 1.455069 19 C 4.150464 4.467809 3.738135 3.172017 2.595476 20 C 4.786795 5.273017 4.813510 4.567589 3.832208 21 C 5.201398 6.063985 5.847236 5.431708 4.356904 22 H 3.043444 4.394814 4.694210 4.089528 2.594708 23 H 4.065438 5.288092 5.647888 5.529573 4.210203 24 H 5.040678 6.327042 6.482507 5.930863 4.523837 25 H 5.018306 5.324423 4.435369 3.541633 3.090231 26 H 4.186027 4.100731 3.117417 2.799425 2.744842 27 H 5.794165 6.115951 5.481797 5.236072 4.712556 28 H 4.403340 4.824127 4.565911 4.685862 3.996156 29 H 5.923355 6.769800 6.397575 5.734506 4.703047 30 H 5.921460 6.799674 6.682251 6.421524 5.360465 6 7 8 9 10 6 C 0.000000 7 H 3.563821 0.000000 8 H 2.681948 2.352482 0.000000 9 H 3.288198 2.624547 1.771974 0.000000 10 H 2.190864 4.072362 3.088492 2.450132 0.000000 11 H 2.195056 4.331182 2.428730 2.626484 1.773975 12 H 2.613119 2.420993 3.201263 4.112680 4.266248 13 H 3.321601 2.635415 4.123770 4.320329 4.302259 14 H 1.083002 3.762935 2.658364 3.789117 3.125662 15 H 3.362016 1.774584 3.037311 2.343781 3.129653 16 C 4.181428 6.642422 6.329605 5.788041 3.504931 17 C 2.780898 5.469052 5.136428 4.907364 2.725015 18 C 2.446670 4.369314 4.535209 4.307235 2.680511 19 C 3.794032 4.671755 5.425255 4.885225 3.655453 20 C 4.784585 5.784302 6.325527 5.440156 3.979138 21 C 5.108485 6.893874 7.058412 6.313722 4.361310 22 H 2.492020 5.730099 5.008814 5.061810 2.825966 23 H 4.347285 6.746921 6.188086 5.464132 3.150645 24 H 4.808607 7.573840 7.136561 6.739943 4.369979 25 H 4.393404 5.267984 6.196101 5.847481 4.635721 26 H 3.959579 3.922303 5.058259 4.428133 3.788606 27 H 5.773144 6.353815 7.176121 6.219630 5.000766 28 H 4.742216 5.533251 5.918118 4.789806 3.475091 29 H 5.578776 7.408431 7.718032 7.135329 5.201532 30 H 6.017722 7.725270 7.824476 6.909404 4.973139 11 12 13 14 15 11 H 0.000000 12 H 4.414308 0.000000 13 H 5.100819 1.771304 0.000000 14 H 2.544449 2.512892 3.738680 0.000000 15 H 4.094079 3.073957 2.396749 4.036108 0.000000 16 C 4.845282 5.952456 5.372458 5.129106 5.306482 17 C 3.887412 4.537921 4.192534 3.699420 4.380342 18 C 3.962568 3.508992 2.883015 3.402374 3.260231 19 C 5.178504 4.173190 2.896903 4.732284 3.267519 20 C 5.694761 5.609675 4.365827 5.820198 4.149852 21 C 5.944478 6.370656 5.373773 6.109473 5.363585 22 H 3.490116 4.603282 4.668460 3.215254 4.908106 23 H 4.479470 6.376566 5.889510 5.319842 5.372759 24 H 5.482364 6.646454 6.184614 5.638087 6.332270 25 H 6.040664 4.393665 3.035934 5.206043 4.063837 26 H 5.268407 3.857453 2.358146 4.845811 2.466303 27 H 6.732227 6.280439 4.829730 6.785255 4.698805 28 H 5.247952 5.767008 4.632608 5.816057 3.807598 29 H 6.698391 6.595460 5.550257 6.498665 5.972136 30 H 6.578358 7.393234 6.366510 7.041705 6.108388 16 17 18 19 20 16 C 0.000000 17 C 1.492973 0.000000 18 C 2.518277 1.355156 0.000000 19 C 2.993207 2.492727 1.503604 0.000000 20 C 2.540383 2.853608 2.510948 1.538921 0.000000 21 C 1.534058 2.528302 2.906568 2.544135 1.535224 22 H 2.182054 1.091345 2.135644 3.491859 3.938752 23 H 1.113312 2.111716 3.094051 3.614142 2.962221 24 H 1.108035 2.150860 3.345761 3.896369 3.480982 25 H 3.487402 3.014115 2.133857 1.109908 2.184073 26 H 3.964140 3.362233 2.164472 1.106268 2.176649 27 H 3.495367 3.903939 3.460882 2.178655 1.105150 28 H 2.824080 3.147804 2.850398 2.171849 1.107141 29 H 2.168784 2.961424 3.281557 2.825877 2.171866 30 H 2.175128 3.453051 3.929869 3.500623 2.176810 21 22 23 24 25 21 C 0.000000 22 H 3.491735 0.000000 23 H 2.178159 2.579550 0.000000 24 H 2.175890 2.446911 1.770270 0.000000 25 H 2.882979 3.941336 4.322426 4.173678 0.000000 26 H 3.495100 4.276957 4.415224 4.934275 1.771166 27 H 2.175506 4.994449 3.928357 4.315846 2.468368 28 H 2.173079 4.147778 2.821662 3.872976 3.087006 29 H 1.107248 3.853872 3.066515 2.398675 2.721060 30 H 1.105457 4.328967 2.405083 2.605985 3.873165 26 27 28 29 30 26 H 0.000000 27 H 2.542933 0.000000 28 H 2.451649 1.771325 0.000000 29 H 3.847928 2.490072 3.085755 0.000000 30 H 4.329602 2.507459 2.494131 1.770075 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7658035 0.6308930 0.5640038 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.7667206934 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_bis_cyclohexane\bis_cyclohexene_IRC_attempt1.chk" B after Tr= -0.000091 0.000318 0.000107 Rot= 1.000000 0.000073 -0.000037 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.708544518454E-01 A.U. after 12 cycles NFock= 11 Conv=0.78D-08 -V/T= 1.0016 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.80D-03 Max=1.02D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.31D-03 Max=2.51D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.12D-04 Max=4.14D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.37D-05 Max=1.23D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.38D-05 Max=2.02D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.31D-06 Max=3.10D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.09D-07 Max=3.91D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 66 RMS=7.88D-08 Max=6.35D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 2 RMS=1.28D-08 Max=1.25D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.85D-09 Max=1.55D-08 NDo= 93 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 0.002639605 -0.000950917 0.001181335 2 6 0.000042056 0.000969970 -0.000307731 3 6 -0.001341982 0.000736886 -0.000122286 4 6 -0.001386163 0.000232169 -0.000063408 5 6 0.000085395 -0.001171699 -0.000097544 6 6 0.001914357 -0.000044857 0.000808975 7 1 -0.000157937 0.000135089 -0.000016322 8 1 0.000073708 0.000223042 -0.000160138 9 1 -0.000142948 0.000080039 -0.000018845 10 1 0.000211443 -0.000312039 0.000128355 11 1 0.000414958 0.000005055 0.000171116 12 1 -0.000106673 0.000116692 -0.000013291 13 1 -0.000221683 -0.000031441 -0.000010663 14 1 0.000187678 0.000150678 0.000080828 15 1 -0.000153563 0.000010271 -0.000003575 16 6 -0.002196897 0.000938283 0.000801994 17 6 -0.000629956 -0.001115124 -0.001600037 18 6 0.000186862 -0.001624340 -0.000959560 19 6 0.001094039 -0.000908659 -0.000528723 20 6 0.000471753 0.000297984 -0.000147226 21 6 -0.000659281 0.001881112 0.000769462 22 1 -0.000055987 -0.000163691 -0.000281280 23 1 -0.000436405 -0.000012016 0.000121899 24 1 -0.000164708 0.000256611 0.000213517 25 1 0.000166966 -0.000055322 -0.000028095 26 1 0.000125440 -0.000130201 -0.000064350 27 1 0.000142915 0.000073771 -0.000035426 28 1 -0.000027773 -0.000061741 -0.000002585 29 1 0.000039796 0.000244796 0.000069564 30 1 -0.000115014 0.000229600 0.000114041 ------------------------------------------------------------------- Cartesian Forces: Max 0.002639605 RMS 0.000691797 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt115 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 17 Maximum DWI gradient std dev = 0.004462223 at pt 36 Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17519 NET REACTION COORDINATE UP TO THIS POINT = 5.25516 # OF POINTS ALONG THE PATH = 115 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.674403 -1.519490 -0.585739 2 6 0 2.710776 -0.435410 -1.074011 3 6 0 2.463951 1.026611 -0.596386 4 6 0 1.866201 1.236870 0.849703 5 6 0 0.871768 0.122106 0.934474 6 6 0 1.558824 -1.074519 0.831582 7 1 0 3.418635 1.577200 -0.652735 8 1 0 3.714785 -0.753096 -0.737962 9 1 0 2.727243 -0.446733 -2.177088 10 1 0 0.736985 -1.449238 -1.164161 11 1 0 2.068689 -2.535738 -0.724675 12 1 0 2.663979 1.160430 1.609286 13 1 0 1.429495 2.242209 0.943887 14 1 0 2.376860 -1.330351 1.493673 15 1 0 1.772395 1.508833 -1.311724 16 6 0 -2.560011 -1.236070 0.050343 17 6 0 -1.225345 -0.988505 0.672389 18 6 0 -0.533062 0.170371 0.557223 19 6 0 -1.187805 1.423437 0.044882 20 6 0 -2.330926 1.095590 -0.931646 21 6 0 -3.293020 0.051637 -0.347546 22 1 0 -0.791473 -1.859537 1.166412 23 1 0 -2.394561 -1.867490 -0.851435 24 1 0 -3.199648 -1.839150 0.724924 25 1 0 -1.580030 1.996025 0.910999 26 1 0 -0.452108 2.083688 -0.451815 27 1 0 -2.884902 2.017592 -1.185311 28 1 0 -1.903468 0.716985 -1.880176 29 1 0 -3.800951 0.473888 0.541102 30 1 0 -4.089493 -0.178906 -1.078643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.577247 0.000000 3 C 2.665733 1.557740 0.000000 4 C 3.113647 2.685238 1.578825 0.000000 5 C 2.376996 2.779710 2.386778 1.496256 0.000000 6 C 1.490019 2.316622 2.696868 2.331808 1.383671 7 H 3.554760 2.174658 1.103514 2.187051 3.335125 8 H 2.184878 1.105390 2.179905 3.146093 3.412589 9 H 2.188989 1.103258 2.176852 3.568946 3.667176 10 H 1.103748 2.220772 3.071581 3.542027 2.625178 11 H 1.098875 2.223890 3.586506 4.092950 3.354032 12 H 3.602689 3.122335 2.218763 1.104200 2.178419 13 H 4.068183 3.589323 2.218157 1.100132 2.192255 14 H 2.202993 2.739602 3.151381 2.695569 2.165095 15 H 3.115669 2.171899 1.105665 2.180488 2.789183 16 C 4.291292 5.448525 5.547809 5.132812 3.795186 17 C 3.205210 4.341529 4.391058 3.813318 2.387474 18 C 3.005810 3.681084 3.323560 2.641861 1.455402 19 C 4.153400 4.461633 3.728809 3.163779 2.593583 20 C 4.795931 5.270957 4.807079 4.561693 3.832404 21 C 5.215406 6.067168 5.844246 5.427315 4.358210 22 H 3.044045 4.394699 4.694155 4.092831 2.597513 23 H 4.092452 5.307058 5.660920 5.539406 4.221003 24 H 5.057310 6.335595 6.483425 5.927925 4.524031 25 H 5.019004 5.316311 4.423320 3.529388 3.086006 26 H 4.186033 4.091066 3.105111 2.790270 2.742671 27 H 5.801525 6.110746 5.471664 5.227216 4.711573 28 H 4.413450 4.823812 4.562711 4.683260 3.997257 29 H 5.934882 6.770376 6.391274 5.726603 4.702424 30 H 5.938233 6.805106 6.680829 6.418195 5.362588 6 7 8 9 10 6 C 0.000000 7 H 3.562823 0.000000 8 H 2.686065 2.350584 0.000000 9 H 3.288071 2.626400 1.772055 0.000000 10 H 2.190622 4.075798 3.087645 2.447890 0.000000 11 H 2.194780 4.329410 2.426442 2.628144 1.773998 12 H 2.611740 2.420731 3.205518 4.113830 4.267984 13 H 3.321148 2.635928 4.125895 4.319148 4.306997 14 H 1.083050 3.761145 2.665232 3.791838 3.125285 15 H 3.363492 1.774555 3.036182 2.341971 3.137520 16 C 4.195383 6.644773 6.342535 5.791335 3.520034 17 C 2.790043 5.468578 5.142897 4.902651 2.726890 18 C 2.449696 4.365670 4.535912 4.299636 2.683154 19 C 3.795082 4.661501 5.420841 4.874657 3.663176 20 C 4.790460 5.776434 6.325012 5.432768 3.992780 21 C 5.118492 6.889615 7.064655 6.311828 4.377262 22 H 2.500452 5.731096 5.015696 5.055331 2.817108 23 H 4.369280 6.760075 6.211188 5.478028 3.174793 24 H 4.820694 7.574368 7.150449 6.744519 4.383805 25 H 4.391691 5.254267 6.189653 5.835748 4.641625 26 H 3.957931 3.908906 5.048981 4.414507 3.795121 27 H 5.777171 6.341305 7.171659 6.209081 5.013723 28 H 4.748745 5.529137 5.918661 4.783919 3.489583 29 H 5.586513 7.400335 7.721902 7.131158 5.215285 30 H 6.029474 7.722518 7.832784 6.909863 4.991587 11 12 13 14 15 11 H 0.000000 12 H 4.411735 0.000000 13 H 5.101122 1.771144 0.000000 14 H 2.543422 2.509939 3.736703 0.000000 15 H 4.097679 3.073858 2.396498 4.036904 0.000000 16 C 4.869770 5.955131 5.367775 5.144394 5.306549 17 C 3.898254 4.541205 4.190394 3.710424 4.377196 18 C 3.966787 3.508294 2.879871 3.405400 3.255699 19 C 5.183825 4.165665 2.885976 4.731720 3.257369 20 C 5.708415 5.604429 4.355816 5.824999 4.141555 21 C 5.965288 6.367452 5.363633 6.119437 5.358310 22 H 3.494851 4.610475 4.669747 3.228849 4.905149 23 H 4.514779 6.388449 5.893744 5.343642 5.382838 24 H 5.508352 6.645427 6.175306 5.652193 6.330729 25 H 6.043629 4.381488 3.019757 5.202044 4.051741 26 H 5.269532 3.848446 2.348093 4.841863 2.453226 27 H 6.744113 6.271728 4.816426 6.787622 4.686708 28 H 5.262454 5.764942 4.627125 5.821997 3.802911 29 H 6.716600 6.588450 5.535952 6.505998 5.963745 30 H 6.603269 7.391087 6.357016 7.053818 6.104467 16 17 18 19 20 16 C 0.000000 17 C 1.493172 0.000000 18 C 2.518635 1.354811 0.000000 19 C 2.992650 2.492516 1.503781 0.000000 20 C 2.540358 2.852839 2.510992 1.538772 0.000000 21 C 1.534212 2.529316 2.906901 2.543180 1.535134 22 H 2.182212 1.091330 2.135044 3.491823 3.937581 23 H 1.113225 2.112278 3.098770 3.617989 2.964848 24 H 1.108107 2.150401 3.343198 3.892871 3.480173 25 H 3.485330 3.014988 2.134083 1.109890 2.184026 26 H 3.964367 3.361561 2.164600 1.106295 2.176358 27 H 3.495527 3.904074 3.461185 2.178654 1.105135 28 H 2.823540 3.143904 2.849161 2.171888 1.107145 29 H 2.169039 2.964721 3.281993 2.824254 2.171744 30 H 2.175205 3.453245 3.930172 3.499943 2.176810 21 22 23 24 25 21 C 0.000000 22 H 3.493192 0.000000 23 H 2.178114 2.577143 0.000000 24 H 2.175772 2.448394 1.770276 0.000000 25 H 2.880784 3.943655 4.323931 4.167295 0.000000 26 H 3.494408 4.275844 4.420930 4.931769 1.771201 27 H 2.175636 4.994515 3.930111 4.315382 2.469347 28 H 2.173131 4.142065 2.824711 3.873042 3.087266 29 H 1.107242 3.859125 3.065802 2.396977 2.717759 30 H 1.105451 4.329172 2.403275 2.607890 3.871227 26 27 28 29 30 26 H 0.000000 27 H 2.541824 0.000000 28 H 2.452455 1.771335 0.000000 29 H 3.846048 2.490516 3.085794 0.000000 30 H 4.329297 2.507393 2.494751 1.770020 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7663633 0.6304493 0.5634538 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.7242048645 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_bis_cyclohexane\bis_cyclohexene_IRC_attempt1.chk" B after Tr= -0.000090 0.000318 0.000113 Rot= 1.000000 0.000074 -0.000037 -0.000001 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.704778777520E-01 A.U. after 12 cycles NFock= 11 Conv=0.84D-08 -V/T= 1.0016 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.80D-03 Max=1.02D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.31D-03 Max=2.50D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.12D-04 Max=4.13D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.39D-05 Max=1.23D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.38D-05 Max=2.01D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.29D-06 Max=3.04D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.07D-07 Max=3.86D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 65 RMS=7.87D-08 Max=6.29D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 2 RMS=1.27D-08 Max=1.22D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.83D-09 Max=1.51D-08 NDo= 93 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 0.002554637 -0.000894917 0.001118102 2 6 0.000073189 0.000922235 -0.000255710 3 6 -0.001318479 0.000696073 -0.000128109 4 6 -0.001331179 0.000200406 -0.000060843 5 6 0.000070580 -0.001125010 -0.000111396 6 6 0.001790184 -0.000054397 0.000761331 7 1 -0.000157839 0.000132936 -0.000020179 8 1 0.000069956 0.000215743 -0.000143584 9 1 -0.000127216 0.000072452 -0.000014151 10 1 0.000209550 -0.000296863 0.000119750 11 1 0.000399105 0.000009126 0.000163174 12 1 -0.000102205 0.000107198 -0.000013802 13 1 -0.000210567 -0.000031965 -0.000007754 14 1 0.000171813 0.000140976 0.000078968 15 1 -0.000153736 0.000003288 -0.000003609 16 6 -0.002068352 0.000907548 0.000760669 17 6 -0.000603686 -0.001057953 -0.001533990 18 6 0.000176602 -0.001543937 -0.000934375 19 6 0.001043660 -0.000864811 -0.000526519 20 6 0.000434354 0.000283987 -0.000135292 21 6 -0.000616490 0.001805513 0.000777799 22 1 -0.000056133 -0.000154191 -0.000267119 23 1 -0.000414270 -0.000004768 0.000116612 24 1 -0.000150791 0.000243429 0.000201008 25 1 0.000161144 -0.000051927 -0.000028858 26 1 0.000118914 -0.000125071 -0.000065169 27 1 0.000134819 0.000069392 -0.000033135 28 1 -0.000030444 -0.000059279 -0.000002063 29 1 0.000044055 0.000233213 0.000071955 30 1 -0.000111176 0.000221576 0.000116291 ------------------------------------------------------------------- Cartesian Forces: Max 0.002554637 RMS 0.000661030 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt116 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 17 Maximum DWI gradient std dev = 0.004611381 at pt 36 Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17519 NET REACTION COORDINATE UP TO THIS POINT = 5.43035 # OF POINTS ALONG THE PATH = 116 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.683858 -1.522744 -0.581611 2 6 0 2.711102 -0.431987 -1.074883 3 6 0 2.459030 1.029161 -0.596880 4 6 0 1.861301 1.237572 0.849477 5 6 0 0.871959 0.117988 0.934039 6 6 0 1.565346 -1.074774 0.834368 7 1 0 3.411704 1.583184 -0.653721 8 1 0 3.718578 -0.743769 -0.743830 9 1 0 2.721912 -0.443549 -2.178049 10 1 0 0.745437 -1.462179 -1.159475 11 1 0 2.086521 -2.536144 -0.717592 12 1 0 2.659660 1.165025 1.608767 13 1 0 1.420206 2.240988 0.943606 14 1 0 2.384583 -1.324367 1.497434 15 1 0 1.765440 1.508891 -1.311934 16 6 0 -2.567598 -1.232658 0.053134 17 6 0 -1.227499 -0.992328 0.666757 18 6 0 -0.532423 0.164700 0.553748 19 6 0 -1.183958 1.420261 0.042901 20 6 0 -2.329352 1.096640 -0.932133 21 6 0 -3.295276 0.058297 -0.344602 22 1 0 -0.793664 -1.866615 1.154990 23 1 0 -2.412473 -1.868327 -0.847384 24 1 0 -3.206815 -1.829001 0.734187 25 1 0 -1.572969 1.993850 0.909783 26 1 0 -0.446843 2.078240 -0.454769 27 1 0 -2.879165 2.020839 -1.186783 28 1 0 -1.904770 0.714309 -1.880465 29 1 0 -3.799081 0.484235 0.544627 30 1 0 -4.094590 -0.169253 -1.073520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.577434 0.000000 3 C 2.667085 1.557877 0.000000 4 C 3.114296 2.685656 1.578817 0.000000 5 C 2.376631 2.778612 2.385947 1.496468 0.000000 6 C 1.489872 2.317579 2.696977 2.331258 1.383258 7 H 3.554918 2.174657 1.103522 2.186962 3.334379 8 H 2.184766 1.105357 2.179757 3.148622 3.414837 9 H 2.188797 1.103280 2.176713 3.568296 3.663706 10 H 1.103734 2.220876 3.075661 3.545377 2.625973 11 H 1.098913 2.223789 3.586744 4.092354 3.353724 12 H 3.601950 3.123310 2.218916 1.104156 2.178857 13 H 4.069579 3.589638 2.218282 1.100122 2.192668 14 H 2.202906 2.742220 3.151315 2.693919 2.164678 15 H 3.119429 2.171975 1.105672 2.180482 2.788783 16 C 4.308355 5.456937 5.550254 5.133356 3.798788 17 C 3.211816 4.342795 4.390181 3.813991 2.389972 18 C 3.008057 3.678169 3.319642 2.639777 1.455710 19 C 4.156400 4.455530 3.719359 3.155557 2.591686 20 C 4.805194 5.269084 4.800578 4.555828 3.832590 21 C 5.229497 6.070442 5.841083 5.422804 4.359396 22 H 3.045019 4.394755 4.694101 4.096114 2.600340 23 H 4.119465 5.325960 5.673599 5.548972 4.231597 24 H 5.073835 6.343983 6.484028 5.924775 4.524058 25 H 5.019722 5.308186 4.411085 3.517073 3.081740 26 H 4.186055 4.081469 3.092710 2.781243 2.740549 27 H 5.808992 6.105731 5.461477 5.218418 4.710590 28 H 4.423763 4.823819 4.559547 4.680777 3.998406 29 H 5.946343 6.770876 6.384664 5.718425 4.701531 30 H 5.955197 6.810761 6.679320 6.414804 5.364644 6 7 8 9 10 6 C 0.000000 7 H 3.562049 0.000000 8 H 2.690109 2.348831 0.000000 9 H 3.287971 2.628124 1.772134 0.000000 10 H 2.190375 4.079094 3.086817 2.445722 0.000000 11 H 2.194494 4.327708 2.424233 2.629755 1.774026 12 H 2.610348 2.420595 3.209286 4.114774 4.269615 13 H 3.320734 2.636327 4.127800 4.318091 4.311810 14 H 1.083098 3.759827 2.672059 3.794576 3.124893 15 H 3.364815 1.774527 3.035123 2.340302 3.144982 16 C 4.209094 6.646853 6.355326 5.794807 3.535434 17 C 2.799084 5.468010 5.149293 4.898156 2.729168 18 C 2.452688 4.361905 4.536522 4.292246 2.686037 19 C 3.796089 4.651014 5.416349 4.864383 3.671067 20 C 4.796273 5.768358 6.324557 5.425841 4.006690 21 C 5.128301 6.885086 7.070845 6.310304 4.393544 22 H 2.508931 5.732161 5.022611 5.049113 2.808762 23 H 4.391021 6.772848 6.234191 5.492046 3.199180 24 H 4.832433 7.574568 7.164030 6.749104 4.397818 25 H 4.389893 5.240244 6.182998 5.824227 4.647685 26 H 3.956296 3.895259 5.039645 4.401150 3.801672 27 H 5.781138 6.328564 7.167251 6.199022 5.026918 28 H 4.755296 5.524919 5.919457 4.778637 3.504358 29 H 5.593884 7.391830 7.725498 7.127209 5.229258 30 H 6.041099 7.719567 7.841196 6.910855 5.010479 11 12 13 14 15 11 H 0.000000 12 H 4.408977 0.000000 13 H 5.101425 1.770983 0.000000 14 H 2.542358 2.507017 3.734769 0.000000 15 H 4.101054 3.073820 2.396375 4.037726 0.000000 16 C 4.894274 5.957608 5.362996 5.159312 5.306102 17 C 3.909286 4.544398 4.188236 3.721210 4.373671 18 C 3.971112 3.507579 2.876755 3.408340 3.250814 19 C 5.189174 4.158182 2.875157 4.731081 3.246903 20 C 5.722157 5.599204 4.345931 5.829686 4.132980 21 C 5.986150 6.364099 5.353446 6.129082 5.352644 22 H 3.500042 4.617597 4.671007 3.242307 4.901915 23 H 4.550140 6.400034 5.897757 5.367104 5.392251 24 H 5.534178 6.644141 6.165873 5.665768 6.328622 25 H 6.046574 4.369288 3.003551 5.197895 4.039330 26 H 5.270630 3.839597 2.338335 4.837954 2.439895 27 H 6.756055 6.263075 4.803292 6.789879 4.674410 28 H 5.277132 5.762977 4.621860 5.827945 3.798030 29 H 6.734701 6.581125 5.521442 6.512801 5.954884 30 H 6.628348 7.388833 6.347522 7.065676 6.100243 16 17 18 19 20 16 C 0.000000 17 C 1.493371 0.000000 18 C 2.518960 1.354480 0.000000 19 C 2.992080 2.492324 1.503960 0.000000 20 C 2.540303 2.852072 2.511037 1.538620 0.000000 21 C 1.534365 2.530289 2.907183 2.542198 1.535043 22 H 2.182391 1.091311 2.134474 3.491794 3.936406 23 H 1.113136 2.112856 3.103379 3.621695 2.967342 24 H 1.108178 2.149944 3.340625 3.889413 3.479358 25 H 3.483315 3.015903 2.134312 1.109873 2.183977 26 H 3.964544 3.360897 2.164732 1.106322 2.176064 27 H 3.495670 3.904202 3.461488 2.178657 1.105118 28 H 2.822911 3.140008 2.847946 2.171929 1.107150 29 H 2.169294 2.967860 3.282262 2.822543 2.171627 30 H 2.175290 3.453438 3.930466 3.499248 2.176819 21 22 23 24 25 21 C 0.000000 22 H 3.494585 0.000000 23 H 2.178076 2.574888 0.000000 24 H 2.175662 2.449855 1.770281 0.000000 25 H 2.878574 3.945964 4.325369 4.161066 0.000000 26 H 3.493691 4.274750 4.426425 4.929258 1.771238 27 H 2.175773 4.994549 3.931743 4.314945 2.470317 28 H 2.173185 4.136389 2.827548 3.873003 3.087523 29 H 1.107236 3.864139 3.065114 2.395364 2.714379 30 H 1.105443 4.329366 2.401563 2.609735 3.869248 26 27 28 29 30 26 H 0.000000 27 H 2.540734 0.000000 28 H 2.453256 1.771344 0.000000 29 H 3.844105 2.491020 3.085842 0.000000 30 H 4.328988 2.507307 2.495427 1.769964 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7669808 0.6300139 0.5629066 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.6835819681 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_bis_cyclohexane\bis_cyclohexene_IRC_attempt1.chk" B after Tr= -0.000088 0.000317 0.000120 Rot= 1.000000 0.000074 -0.000036 -0.000001 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.701186068981E-01 A.U. after 12 cycles NFock= 11 Conv=0.86D-08 -V/T= 1.0016 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.80D-03 Max=1.02D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.31D-03 Max=2.49D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.11D-04 Max=4.12D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.40D-05 Max=1.23D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.37D-05 Max=2.00D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.28D-06 Max=2.98D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.05D-07 Max=3.99D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 65 RMS=7.86D-08 Max=6.24D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 2 RMS=1.26D-08 Max=1.20D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.81D-09 Max=1.47D-08 NDo= 93 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 0.002465420 -0.000838573 0.001055288 2 6 0.000103704 0.000874473 -0.000206525 3 6 -0.001289840 0.000654810 -0.000132539 4 6 -0.001273446 0.000170025 -0.000057636 5 6 0.000057022 -0.001077432 -0.000123081 6 6 0.001670467 -0.000062094 0.000714460 7 1 -0.000157133 0.000130284 -0.000023636 8 1 0.000066363 0.000208041 -0.000127582 9 1 -0.000111837 0.000065254 -0.000009870 10 1 0.000206908 -0.000281335 0.000111381 11 1 0.000382559 0.000012903 0.000155167 12 1 -0.000097502 0.000097939 -0.000014161 13 1 -0.000199250 -0.000032292 -0.000004986 14 1 0.000156797 0.000131619 0.000076810 15 1 -0.000153072 -0.000003350 -0.000003513 16 6 -0.001942646 0.000875124 0.000718931 17 6 -0.000578287 -0.001000450 -0.001466252 18 6 0.000166173 -0.001463943 -0.000907673 19 6 0.000993212 -0.000821714 -0.000524819 20 6 0.000395127 0.000270593 -0.000123006 21 6 -0.000576535 0.001728141 0.000782776 22 1 -0.000056088 -0.000144797 -0.000252930 23 1 -0.000392048 0.000001985 0.000111121 24 1 -0.000137548 0.000230020 0.000188496 25 1 0.000155437 -0.000048457 -0.000029727 26 1 0.000112423 -0.000120148 -0.000066146 27 1 0.000126513 0.000065193 -0.000030549 28 1 -0.000033281 -0.000056523 -0.000001631 29 1 0.000047643 0.000221414 0.000073846 30 1 -0.000107255 0.000213291 0.000117984 ------------------------------------------------------------------- Cartesian Forces: Max 0.002465420 RMS 0.000630200 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt117 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 17 Maximum DWI gradient std dev = 0.004772069 at pt 36 Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17519 NET REACTION COORDINATE UP TO THIS POINT = 5.60555 # OF POINTS ALONG THE PATH = 117 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.693430 -1.525939 -0.577523 2 6 0 2.711564 -0.428580 -1.075612 3 6 0 2.453981 1.031676 -0.597412 4 6 0 1.856386 1.238193 0.849254 5 6 0 0.872108 0.113852 0.933540 6 6 0 1.571733 -1.075070 0.837113 7 1 0 3.404490 1.589351 -0.654911 8 1 0 3.722383 -0.734334 -0.749266 9 1 0 2.717022 -0.440536 -2.178834 10 1 0 0.754176 -1.475047 -1.154936 11 1 0 2.104473 -2.536407 -0.710530 12 1 0 2.655342 1.169422 1.608204 13 1 0 1.410984 2.239687 0.943436 14 1 0 2.392000 -1.318508 1.501270 15 1 0 1.758169 1.508659 -1.312159 16 6 0 -2.575077 -1.229207 0.055901 17 6 0 -1.229661 -0.996120 0.661112 18 6 0 -0.531792 0.159059 0.550205 19 6 0 -1.180115 1.417094 0.040826 20 6 0 -2.327856 1.097691 -0.932595 21 6 0 -3.297493 0.064985 -0.341494 22 1 0 -0.795964 -1.873602 1.143650 23 1 0 -2.430261 -1.868896 -0.843376 24 1 0 -3.213722 -1.818951 0.743320 25 1 0 -1.565818 1.991735 0.908468 26 1 0 -0.441613 2.072745 -0.457922 27 1 0 -2.873532 2.024056 -1.188201 28 1 0 -1.906272 0.711630 -1.880758 29 1 0 -3.796969 0.494554 0.548423 30 1 0 -4.099774 -0.159512 -1.068082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.577620 0.000000 3 C 2.668375 1.558002 0.000000 4 C 3.114911 2.685995 1.578801 0.000000 5 C 2.376298 2.777502 2.385066 1.496680 0.000000 6 C 1.489727 2.318551 2.697147 2.330742 1.382862 7 H 3.555101 2.174667 1.103528 2.186881 3.333651 8 H 2.184670 1.105324 2.179608 3.150884 3.416917 9 H 2.188615 1.103301 2.176578 3.567652 3.660317 10 H 1.103719 2.220980 3.079582 3.548706 2.626830 11 H 1.098951 2.223686 3.586944 4.091708 3.353440 12 H 3.601062 3.124042 2.219068 1.104112 2.179295 13 H 4.070999 3.589946 2.218412 1.100111 2.193094 14 H 2.202818 2.744889 3.151456 2.692346 2.164265 15 H 3.122926 2.172053 1.105682 2.180483 2.788146 16 C 4.325440 5.465336 5.552462 5.133745 3.802255 17 C 3.218601 4.344142 4.389198 3.814609 2.392423 18 C 3.010415 3.675317 3.315619 2.637680 1.455996 19 C 4.159454 4.449507 3.709791 3.147364 2.589787 20 C 4.814588 5.267420 4.794025 4.550012 3.832775 21 C 5.243669 6.073821 5.837760 5.418189 4.360467 22 H 3.046373 4.394993 4.694048 4.099378 2.603187 23 H 4.146460 5.344793 5.685916 5.558268 4.241976 24 H 5.090248 6.352217 6.484327 5.921431 4.523927 25 H 5.020448 5.300047 4.398656 3.504685 3.077427 26 H 4.186076 4.071939 3.080219 2.772361 2.738483 27 H 5.816574 6.100934 5.451261 5.209696 4.709615 28 H 4.434298 4.824184 4.556448 4.678443 3.999625 29 H 5.957737 6.771312 6.377759 5.709984 4.700375 30 H 5.972352 6.816655 6.677737 6.411365 5.366640 6 7 8 9 10 6 C 0.000000 7 H 3.561498 0.000000 8 H 2.694066 2.347226 0.000000 9 H 3.287895 2.629714 1.772211 0.000000 10 H 2.190123 4.082244 3.086013 2.443633 0.000000 11 H 2.194201 4.326085 2.422106 2.631313 1.774059 12 H 2.608934 2.420589 3.212558 4.115510 4.271134 13 H 3.320356 2.636611 4.129480 4.317164 4.316690 14 H 1.083146 3.758975 2.678823 3.797320 3.124484 15 H 3.365975 1.774503 3.034140 2.338779 3.152019 16 C 4.222568 6.648665 6.367982 5.798478 3.551125 17 C 2.808028 5.467352 5.155622 4.893902 2.731852 18 C 2.455648 4.358022 4.537045 4.285086 2.689148 19 C 3.797055 4.640294 5.411781 4.854416 3.679104 20 C 4.802036 5.760090 6.324185 5.419414 4.020863 21 C 5.137918 6.880298 7.076994 6.309181 4.410148 22 H 2.517461 5.733296 5.029565 5.043178 2.800942 23 H 4.412500 6.785228 6.257085 5.506195 3.223791 24 H 4.843835 7.574451 7.177308 6.753720 4.412013 25 H 4.388008 5.225900 6.176132 5.812925 4.653878 26 H 3.954670 3.881364 5.030252 4.388062 3.808223 27 H 5.785054 6.315610 7.162923 6.189496 5.040346 28 H 4.761894 5.520624 5.920544 4.774011 3.519426 29 H 5.600894 7.382926 7.728830 7.123510 5.243441 30 H 6.052603 7.716425 7.849726 6.912413 5.029812 11 12 13 14 15 11 H 0.000000 12 H 4.406036 0.000000 13 H 5.101726 1.770822 0.000000 14 H 2.541261 2.504113 3.732871 0.000000 15 H 4.104198 3.073845 2.396383 4.038565 0.000000 16 C 4.918778 5.959895 5.358137 5.173869 5.305141 17 C 3.920502 4.547505 4.186068 3.731786 4.369765 18 C 3.975535 3.506853 2.873678 3.411201 3.245573 19 C 5.194538 4.150752 2.864465 4.730372 3.236119 20 C 5.735985 5.594021 4.336193 5.834275 4.124144 21 C 6.007052 6.360609 5.343232 6.138417 5.346597 22 H 3.505685 4.624643 4.672243 3.255631 4.898396 23 H 4.585525 6.411316 5.901552 5.390222 5.400980 24 H 5.559822 6.642613 6.156338 5.678825 6.325953 25 H 6.049484 4.357066 2.987316 5.193597 4.026591 26 H 5.271683 3.830926 2.328903 4.834086 2.426305 27 H 6.768052 6.254496 4.790349 6.792040 4.661936 28 H 5.291999 5.761141 4.616841 5.833928 3.792979 29 H 6.752681 6.573500 5.506750 6.519083 5.945564 30 H 6.653582 7.386485 6.338045 7.077286 6.095725 16 17 18 19 20 16 C 0.000000 17 C 1.493571 0.000000 18 C 2.519252 1.354164 0.000000 19 C 2.991497 2.492150 1.504142 0.000000 20 C 2.540215 2.851312 2.511090 1.538465 0.000000 21 C 1.534516 2.531224 2.907418 2.541192 1.534952 22 H 2.182587 1.091288 2.133934 3.491773 3.935234 23 H 1.113046 2.113448 3.107869 3.625246 2.969694 24 H 1.108247 2.149490 3.338048 3.886006 3.478541 25 H 3.481370 3.016863 2.134541 1.109856 2.183924 26 H 3.964664 3.360236 2.164866 1.106351 2.175766 27 H 3.495794 3.904322 3.461793 2.178662 1.105101 28 H 2.822197 3.136131 2.846772 2.171973 1.107154 29 H 2.169550 2.970837 3.282368 2.820755 2.171515 30 H 2.175381 3.453632 3.930755 3.498539 2.176835 21 22 23 24 25 21 C 0.000000 22 H 3.495915 0.000000 23 H 2.178043 2.572784 0.000000 24 H 2.175559 2.451286 1.770285 0.000000 25 H 2.876364 3.948268 4.326741 4.155020 0.000000 26 H 3.492951 4.273669 4.431684 4.926750 1.771277 27 H 2.175916 4.994552 3.933251 4.314534 2.471270 28 H 2.173241 4.130769 2.830166 3.872861 3.087775 29 H 1.107230 3.868913 3.064455 2.393839 2.710944 30 H 1.105434 4.329552 2.399949 2.611513 3.867240 26 27 28 29 30 26 H 0.000000 27 H 2.539667 0.000000 28 H 2.454041 1.771352 0.000000 29 H 3.842113 2.491580 3.085899 0.000000 30 H 4.328673 2.507203 2.496154 1.769910 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7676605 0.6295845 0.5623606 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.6446833839 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_bis_cyclohexane\bis_cyclohexene_IRC_attempt1.chk" B after Tr= -0.000085 0.000317 0.000126 Rot= 1.000000 0.000074 -0.000036 -0.000001 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.697766564020E-01 A.U. after 12 cycles NFock= 11 Conv=0.83D-08 -V/T= 1.0016 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.80D-03 Max=1.02D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.31D-03 Max=2.48D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.11D-04 Max=4.11D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.42D-05 Max=1.23D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.37D-05 Max=1.99D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.26D-06 Max=2.92D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.04D-07 Max=4.11D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 64 RMS=7.85D-08 Max=6.20D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 2 RMS=1.25D-08 Max=1.17D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.79D-09 Max=1.44D-08 NDo= 93 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 0.002372200 -0.000782200 0.000992923 2 6 0.000133463 0.000826870 -0.000160079 3 6 -0.001256210 0.000613320 -0.000135564 4 6 -0.001213399 0.000141136 -0.000053924 5 6 0.000044584 -0.001029012 -0.000132863 6 6 0.001554769 -0.000068229 0.000668292 7 1 -0.000155826 0.000127142 -0.000026670 8 1 0.000062914 0.000199971 -0.000112135 9 1 -0.000096841 0.000058455 -0.000005975 10 1 0.000203533 -0.000265533 0.000103224 11 1 0.000365404 0.000016362 0.000147124 12 1 -0.000092610 0.000088947 -0.000014370 13 1 -0.000187797 -0.000032426 -0.000002380 14 1 0.000142559 0.000122559 0.000074394 15 1 -0.000151561 -0.000009610 -0.000003293 16 6 -0.001819750 0.000841012 0.000676909 17 6 -0.000553538 -0.000942790 -0.001396973 18 6 0.000155620 -0.001384358 -0.000879614 19 6 0.000942817 -0.000779250 -0.000523531 20 6 0.000354438 0.000257793 -0.000110417 21 6 -0.000539141 0.001649172 0.000784666 22 1 -0.000055846 -0.000135507 -0.000238716 23 1 -0.000369782 0.000008227 0.000105440 24 1 -0.000124974 0.000216418 0.000176021 25 1 0.000149845 -0.000044916 -0.000030697 26 1 0.000105972 -0.000115417 -0.000067251 27 1 0.000118034 0.000061166 -0.000027703 28 1 -0.000036236 -0.000053500 -0.000001278 29 1 0.000050616 0.000209431 0.000075272 30 1 -0.000103253 0.000204768 0.000119168 ------------------------------------------------------------------- Cartesian Forces: Max 0.002372200 RMS 0.000599326 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt118 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 17 Maximum DWI gradient std dev = 0.004945802 at pt 36 Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17519 NET REACTION COORDINATE UP TO THIS POINT = 5.78074 # OF POINTS ALONG THE PATH = 118 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.703117 -1.529069 -0.573477 2 6 0 2.712175 -0.425191 -1.076193 3 6 0 2.448814 1.034151 -0.597981 4 6 0 1.851463 1.238730 0.849037 5 6 0 0.872215 0.109699 0.932977 6 6 0 1.577987 -1.075404 0.839815 7 1 0 3.396996 1.595695 -0.656304 8 1 0 3.726207 -0.724795 -0.754250 9 1 0 2.712601 -0.437694 -2.179442 10 1 0 0.763200 -1.487820 -1.150551 11 1 0 2.122529 -2.536525 -0.703492 12 1 0 2.651034 1.173616 1.607598 13 1 0 1.401842 2.238309 0.943381 14 1 0 2.399116 -1.312775 1.505179 15 1 0 1.750588 1.508127 -1.312397 16 6 0 -2.582450 -1.225719 0.058639 17 6 0 -1.231836 -0.999876 0.655459 18 6 0 -0.531171 0.153448 0.546592 19 6 0 -1.176277 1.413935 0.038645 20 6 0 -2.326453 1.098748 -0.933029 21 6 0 -3.299677 0.071697 -0.338219 22 1 0 -0.798375 -1.880494 1.132402 23 1 0 -2.447912 -1.869191 -0.839422 24 1 0 -3.220372 -1.809019 0.752309 25 1 0 -1.558563 1.989691 0.907038 26 1 0 -0.436418 2.067189 -0.461302 27 1 0 -2.868020 2.027247 -1.189545 28 1 0 -1.908001 0.708960 -1.881059 29 1 0 -3.794616 0.504834 0.552496 30 1 0 -4.105052 -0.149686 -1.062319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.577805 0.000000 3 C 2.669599 1.558116 0.000000 4 C 3.115487 2.686255 1.578778 0.000000 5 C 2.375997 2.776387 2.384137 1.496892 0.000000 6 C 1.489584 2.319536 2.697373 2.330255 1.382484 7 H 3.555311 2.174688 1.103532 2.186812 3.332945 8 H 2.184588 1.105292 2.179460 3.152875 3.418828 9 H 2.188443 1.103320 2.176449 3.567021 3.657022 10 H 1.103703 2.221083 3.083336 3.552005 2.627744 11 H 1.098990 2.223583 3.587105 4.091011 3.353180 12 H 3.600019 3.124525 2.219217 1.104069 2.179732 13 H 4.072439 3.590249 2.218546 1.100099 2.193535 14 H 2.202728 2.747598 3.151795 2.690840 2.163856 15 H 3.126150 2.172132 1.105695 2.180492 2.787265 16 C 4.342542 5.473731 5.554437 5.133987 3.805589 17 C 3.225567 4.345584 4.388116 3.815176 2.394828 18 C 3.012883 3.672539 3.311494 2.635575 1.456262 19 C 4.162556 4.443568 3.700109 3.139210 2.587891 20 C 4.824120 5.265990 4.787442 4.544264 3.832971 21 C 5.257923 6.077324 5.834290 5.413482 4.361429 22 H 3.048112 4.395425 4.693998 4.102621 2.606052 23 H 4.173422 5.363552 5.697859 5.567287 4.252133 24 H 5.106548 6.360308 6.484332 5.917909 4.523647 25 H 5.021171 5.291886 4.386024 3.492218 3.073064 26 H 4.186080 4.062473 3.067639 2.763645 2.736476 27 H 5.824279 6.096382 5.441039 5.201067 4.708657 28 H 4.445078 4.824949 4.553446 4.676286 4.000939 29 H 5.969058 6.771699 6.370572 5.701294 4.698958 30 H 5.989699 6.822805 6.676094 6.407890 5.368581 6 7 8 9 10 6 C 0.000000 7 H 3.561171 0.000000 8 H 2.697928 2.345773 0.000000 9 H 3.287847 2.631163 1.772286 0.000000 10 H 2.189867 4.085245 3.085234 2.441628 0.000000 11 H 2.193900 4.324551 2.420067 2.632814 1.774097 12 H 2.607491 2.420715 3.215321 4.116040 4.272533 13 H 3.320007 2.636775 4.130933 4.316377 4.321626 14 H 1.083194 3.758586 2.685500 3.800063 3.124062 15 H 3.366963 1.774482 3.033239 2.337403 3.158612 16 C 4.235807 6.650210 6.380506 5.802374 3.567101 17 C 2.816877 5.466608 5.161893 4.889918 2.734946 18 C 2.458578 4.354025 4.537485 4.278173 2.692480 19 C 3.797979 4.629343 5.407143 4.844771 3.687267 20 C 4.807760 5.751644 6.323920 5.413526 4.035295 21 C 5.147350 6.875259 7.083116 6.308491 4.427070 22 H 2.526039 5.734501 5.036560 5.037553 2.793669 23 H 4.433711 6.797199 6.279859 5.520482 3.248613 24 H 4.854905 7.574024 7.190287 6.758392 4.426386 25 H 4.386031 5.211222 6.169044 5.801844 4.660186 26 H 3.953052 3.867221 5.020801 4.375244 3.814740 27 H 5.788931 6.302461 7.158705 6.180547 5.054006 28 H 4.768566 5.516278 5.921963 4.770095 3.534799 29 H 5.607546 7.373633 7.731905 7.120092 5.257825 30 H 6.063991 7.713101 7.858388 6.914571 5.049581 11 12 13 14 15 11 H 0.000000 12 H 4.402908 0.000000 13 H 5.102022 1.770659 0.000000 14 H 2.540137 2.501218 3.731001 0.000000 15 H 4.107106 3.073934 2.396524 4.039407 0.000000 16 C 4.943266 5.961998 5.353208 5.188068 5.303666 17 C 3.931896 4.550529 4.183898 3.742158 4.365477 18 C 3.980049 3.506123 2.870649 3.413983 3.239972 19 C 5.199906 4.143389 2.853916 4.729598 3.225015 20 C 5.749899 5.588896 4.326626 5.838776 4.115067 21 C 6.027982 6.356995 5.333009 6.147449 5.340181 22 H 3.511776 4.631611 4.673459 3.268826 4.894590 23 H 4.620902 6.422291 5.905128 5.412987 5.409009 24 H 5.585268 6.640861 6.146725 5.691373 6.322730 25 H 6.052345 4.344821 2.971048 5.189150 4.013512 26 H 5.272670 3.822457 2.319831 4.830265 2.412449 27 H 6.780107 6.246011 4.777619 6.794116 4.649315 28 H 5.307072 5.759464 4.612096 5.839973 3.787786 29 H 6.770523 6.565585 5.491894 6.524847 5.935799 30 H 6.678961 7.384055 6.328604 7.088654 6.090928 16 17 18 19 20 16 C 0.000000 17 C 1.493772 0.000000 18 C 2.519513 1.353861 0.000000 19 C 2.990902 2.491993 1.504326 0.000000 20 C 2.540095 2.850561 2.511156 1.538310 0.000000 21 C 1.534666 2.532120 2.907611 2.540169 1.534860 22 H 2.182800 1.091261 2.133422 3.491758 3.934070 23 H 1.112955 2.114052 3.112233 3.628632 2.971897 24 H 1.108315 2.149039 3.335476 3.882663 3.477723 25 H 3.479509 3.017872 2.134770 1.109840 2.183868 26 H 3.964724 3.359573 2.165002 1.106381 2.175463 27 H 3.495898 3.904435 3.462103 2.178669 1.105082 28 H 2.821399 3.132290 2.845653 2.172020 1.107158 29 H 2.169806 2.973650 3.282313 2.818902 2.171409 30 H 2.175480 3.453831 3.931044 3.497821 2.176859 21 22 23 24 25 21 C 0.000000 22 H 3.497183 0.000000 23 H 2.178016 2.570834 0.000000 24 H 2.175461 2.452682 1.770289 0.000000 25 H 2.874169 3.950570 4.328051 4.149186 0.000000 26 H 3.492190 4.272599 4.436684 4.924250 1.771319 27 H 2.176065 4.994528 3.934629 4.314149 2.472195 28 H 2.173297 4.125226 2.832556 3.872617 3.088019 29 H 1.107224 3.873440 3.063828 2.392404 2.707477 30 H 1.105422 4.329735 2.398436 2.613219 3.865217 26 27 28 29 30 26 H 0.000000 27 H 2.538626 0.000000 28 H 2.454802 1.771358 0.000000 29 H 3.840082 2.492193 3.085964 0.000000 30 H 4.328352 2.507084 2.496926 1.769857 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7684071 0.6291584 0.5618140 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.6073430368 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_bis_cyclohexane\bis_cyclohexene_IRC_attempt1.chk" B after Tr= -0.000083 0.000316 0.000133 Rot= 1.000000 0.000075 -0.000036 -0.000002 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.694520276058E-01 A.U. after 13 cycles NFock= 12 Conv=0.32D-08 -V/T= 1.0016 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.80D-03 Max=1.02D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.30D-03 Max=2.47D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.10D-04 Max=4.10D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.44D-05 Max=1.23D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.36D-05 Max=1.98D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.25D-06 Max=2.87D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.03D-07 Max=4.24D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 64 RMS=7.85D-08 Max=6.16D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 2 RMS=1.24D-08 Max=1.14D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.78D-09 Max=1.40D-08 NDo= 93 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 0.002275231 -0.000726075 0.000931027 2 6 0.000162315 0.000779561 -0.000116280 3 6 -0.001217738 0.000571797 -0.000137165 4 6 -0.001151454 0.000113867 -0.000049830 5 6 0.000033192 -0.000979835 -0.000140975 6 6 0.001442723 -0.000073050 0.000622808 7 1 -0.000153921 0.000123517 -0.000029255 8 1 0.000059602 0.000191568 -0.000097250 9 1 -0.000082259 0.000052070 -0.000002445 10 1 0.000199455 -0.000249529 0.000095263 11 1 0.000347712 0.000019488 0.000139054 12 1 -0.000087579 0.000080249 -0.000014431 13 1 -0.000176265 -0.000032367 0.000000044 14 1 0.000129036 0.000113772 0.000071734 15 1 -0.000149198 -0.000015463 -0.000002959 16 6 -0.001699652 0.000805248 0.000634725 17 6 -0.000529257 -0.000885121 -0.001326320 18 6 0.000144951 -0.001305199 -0.000850327 19 6 0.000892569 -0.000737319 -0.000522570 20 6 0.000312636 0.000245551 -0.000097584 21 6 -0.000504061 0.001568792 0.000783726 22 1 -0.000055392 -0.000126336 -0.000224480 23 1 -0.000347515 0.000013938 0.000099579 24 1 -0.000113072 0.000202656 0.000163612 25 1 0.000144365 -0.000041313 -0.000031765 26 1 0.000099569 -0.000110865 -0.000068462 27 1 0.000109423 0.000057309 -0.000024639 28 1 -0.000039267 -0.000050245 -0.000000986 29 1 0.000053020 0.000197301 0.000076267 30 1 -0.000099170 0.000196033 0.000119888 ------------------------------------------------------------------- Cartesian Forces: Max 0.002275231 RMS 0.000568435 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt119 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 17 Maximum DWI gradient std dev = 0.005134978 at pt 36 Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17519 NET REACTION COORDINATE UP TO THIS POINT = 5.95593 # OF POINTS ALONG THE PATH = 119 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.712915 -1.532130 -0.569476 2 6 0 2.712946 -0.421821 -1.076622 3 6 0 2.443534 1.036583 -0.598585 4 6 0 1.846539 1.239181 0.848826 5 6 0 0.872279 0.105530 0.932350 6 6 0 1.584108 -1.075776 0.842471 7 1 0 3.389224 1.602216 -0.657899 8 1 0 3.730059 -0.715160 -0.758761 9 1 0 2.708679 -0.435020 -2.179873 10 1 0 0.772506 -1.500480 -1.146325 11 1 0 2.140672 -2.536499 -0.696484 12 1 0 2.646742 1.177598 1.606952 13 1 0 1.392792 2.236853 0.943444 14 1 0 2.405934 -1.307167 1.509157 15 1 0 1.742707 1.507283 -1.312645 16 6 0 -2.589715 -1.222199 0.061346 17 6 0 -1.234027 -1.003593 0.649801 18 6 0 -0.530561 0.147870 0.542907 19 6 0 -1.172442 1.410781 0.036344 20 6 0 -2.325157 1.099811 -0.933430 21 6 0 -3.301833 0.078429 -0.334770 22 1 0 -0.800899 -1.887284 1.121259 23 1 0 -2.465409 -1.869206 -0.835535 24 1 0 -3.226769 -1.799225 0.761139 25 1 0 -1.551186 1.987729 0.905479 26 1 0 -0.431258 2.061559 -0.464938 27 1 0 -2.862650 2.030418 -1.190798 28 1 0 -1.909984 0.706311 -1.881374 29 1 0 -3.792025 0.515065 0.556856 30 1 0 -4.110430 -0.139775 -1.056219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.577988 0.000000 3 C 2.670756 1.558218 0.000000 4 C 3.116023 2.686436 1.578749 0.000000 5 C 2.375727 2.775270 2.383162 1.497105 0.000000 6 C 1.489444 2.320528 2.697650 2.329793 1.382123 7 H 3.555552 2.174720 1.103535 2.186754 3.332262 8 H 2.184523 1.105261 2.179313 3.154589 3.420569 9 H 2.188282 1.103338 2.176325 3.566406 3.653833 10 H 1.103686 2.221186 3.086914 3.555266 2.628709 11 H 1.099029 2.223480 3.587230 4.090264 3.352945 12 H 3.598819 3.124755 2.219363 1.104025 2.180169 13 H 4.073897 3.590546 2.218684 1.100086 2.193990 14 H 2.202635 2.750336 3.152325 2.689396 2.163451 15 H 3.129093 2.172214 1.105712 2.180508 2.786136 16 C 4.359658 5.482133 5.556185 5.134089 3.808795 17 C 3.232716 4.347136 4.386939 3.815696 2.397189 18 C 3.015457 3.669845 3.307273 2.633468 1.456509 19 C 4.165696 4.437721 3.690317 3.131106 2.585999 20 C 4.833797 5.264822 4.780850 4.538602 3.833188 21 C 5.272256 6.080968 5.830686 5.408696 4.362286 22 H 3.050243 4.396063 4.693954 4.105841 2.608931 23 H 4.200333 5.382230 5.709420 5.576024 4.262061 24 H 5.122729 6.368267 6.484057 5.914225 4.523229 25 H 5.021878 5.283699 4.373177 3.479666 3.068644 26 H 4.186049 4.053067 3.054974 2.755112 2.734533 27 H 5.832117 6.092109 5.430839 5.192551 4.707722 28 H 4.456130 4.826157 4.550577 4.674335 4.002370 29 H 5.980300 6.772049 6.363114 5.692363 4.697281 30 H 6.007239 6.829233 6.674406 6.404389 5.370472 6 7 8 9 10 6 C 0.000000 7 H 3.561067 0.000000 8 H 2.701684 2.344477 0.000000 9 H 3.287825 2.632465 1.772359 0.000000 10 H 2.189606 4.088091 3.084486 2.439712 0.000000 11 H 2.193594 4.323116 2.418120 2.634253 1.774139 12 H 2.606016 2.420978 3.217562 4.116360 4.273803 13 H 3.319685 2.636817 4.132154 4.315736 4.326609 14 H 1.083242 3.758657 2.692068 3.802794 3.123626 15 H 3.367769 1.774464 3.032426 2.336179 3.164742 16 C 4.248810 6.651492 6.392903 5.806522 3.583356 17 C 2.825635 5.465781 5.168113 4.886232 2.738456 18 C 2.461477 4.349916 4.537846 4.271530 2.696024 19 C 3.798864 4.618162 5.402438 4.835463 3.695534 20 C 4.813455 5.743037 6.323786 5.408219 4.049982 21 C 5.156598 6.869977 7.089222 6.308273 4.444302 22 H 2.534664 5.735778 5.043603 5.032265 2.786962 23 H 4.454640 6.808748 6.302502 5.534919 3.273629 24 H 4.865648 7.573298 7.202968 6.763147 4.440932 25 H 4.383959 5.196194 6.161725 5.790990 4.666588 26 H 3.951441 3.852832 5.011293 4.362696 3.821185 27 H 5.792778 6.289139 7.154626 6.172226 5.067897 28 H 4.775337 5.511909 5.923760 4.766948 3.550490 29 H 5.613836 7.363957 7.734730 7.116987 5.272399 30 H 6.075268 7.709605 7.867199 6.917371 5.069784 11 12 13 14 15 11 H 0.000000 12 H 4.399596 0.000000 13 H 5.102311 1.770496 0.000000 14 H 2.538991 2.498322 3.729151 0.000000 15 H 4.109770 3.074088 2.396799 4.040244 0.000000 16 C 4.967721 5.963925 5.348224 5.201912 5.301679 17 C 3.943460 4.553471 4.181733 3.752329 4.360807 18 C 3.984647 3.505394 2.867676 3.416691 3.234011 19 C 5.205264 4.136103 2.843528 4.728763 3.213593 20 C 5.763898 5.583849 4.317252 5.843201 4.105771 21 C 6.048930 6.353267 5.322794 6.156180 5.333409 22 H 3.518311 4.638494 4.674656 3.281887 4.890491 23 H 4.656242 6.432950 5.908486 5.435389 5.416323 24 H 5.610496 6.638901 6.137060 5.703420 6.318961 25 H 6.055142 4.332548 2.954744 5.184551 4.000079 26 H 5.273573 3.814210 2.311153 4.826492 2.398323 27 H 6.792224 6.237636 4.765122 6.796118 4.636576 28 H 5.322368 5.757975 4.607655 5.846105 3.782481 29 H 6.788210 6.557390 5.476891 6.530092 5.925604 30 H 6.704474 7.381553 6.319214 7.099786 6.085866 16 17 18 19 20 16 C 0.000000 17 C 1.493974 0.000000 18 C 2.519743 1.353572 0.000000 19 C 2.990296 2.491851 1.504514 0.000000 20 C 2.539942 2.849823 2.511242 1.538153 0.000000 21 C 1.534814 2.532977 2.907764 2.539132 1.534769 22 H 2.183029 1.091230 2.132938 3.491750 3.932919 23 H 1.112863 2.114665 3.116462 3.631838 2.973940 24 H 1.108381 2.148592 3.332918 3.879397 3.476907 25 H 3.477749 3.018934 2.134998 1.109825 2.183808 26 H 3.964716 3.358903 2.165137 1.106413 2.175154 27 H 3.495980 3.904540 3.462421 2.178676 1.105064 28 H 2.820522 3.128503 2.844609 2.172070 1.107162 29 H 2.170061 2.976292 3.282099 2.816994 2.171309 30 H 2.175585 3.454038 3.931337 3.497097 2.176891 21 22 23 24 25 21 C 0.000000 22 H 3.498388 0.000000 23 H 2.177993 2.569039 0.000000 24 H 2.175370 2.454035 1.770292 0.000000 25 H 2.872004 3.952875 4.329305 4.143601 0.000000 26 H 3.491411 4.271535 4.441399 4.921768 1.771365 27 H 2.176218 4.994478 3.935871 4.313792 2.473082 28 H 2.173353 4.119783 2.834707 3.872274 3.088254 29 H 1.107219 3.877714 3.063235 2.391063 2.704004 30 H 1.105410 4.329919 2.397025 2.614846 3.863193 26 27 28 29 30 26 H 0.000000 27 H 2.537619 0.000000 28 H 2.455528 1.771363 0.000000 29 H 3.838028 2.492855 3.086036 0.000000 30 H 4.328024 2.506951 2.497740 1.769804 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7692257 0.6287332 0.5612652 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.5713958263 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_bis_cyclohexane\bis_cyclohexene_IRC_attempt1.chk" B after Tr= -0.000080 0.000315 0.000139 Rot= 1.000000 0.000075 -0.000036 -0.000002 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.691447023344E-01 A.U. after 13 cycles NFock= 12 Conv=0.29D-08 -V/T= 1.0016 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.79D-03 Max=1.02D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.30D-03 Max=2.46D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.10D-04 Max=4.09D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.45D-05 Max=1.23D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.36D-05 Max=1.97D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.24D-06 Max=2.81D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.03D-07 Max=4.36D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 64 RMS=7.85D-08 Max=6.13D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 2 RMS=1.23D-08 Max=1.12D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.76D-09 Max=1.37D-08 NDo= 93 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 0.002174759 -0.000670475 0.000869620 2 6 0.000190118 0.000732676 -0.000075046 3 6 -0.001174560 0.000530435 -0.000137325 4 6 -0.001087994 0.000088311 -0.000045470 5 6 0.000022713 -0.000929959 -0.000147569 6 6 0.001334075 -0.000076721 0.000577938 7 1 -0.000151420 0.000119416 -0.000031377 8 1 0.000056417 0.000182860 -0.000082938 9 1 -0.000068124 0.000046107 0.000000744 10 1 0.000194691 -0.000233386 0.000087485 11 1 0.000329549 0.000022262 0.000130966 12 1 -0.000082452 0.000071879 -0.000014343 13 1 -0.000164715 -0.000032122 0.000002265 14 1 0.000116184 0.000105225 0.000068861 15 1 -0.000145976 -0.000020882 -0.000002521 16 6 -0.001582358 0.000767871 0.000592499 17 6 -0.000505278 -0.000827599 -0.001254460 18 6 0.000134197 -0.001226502 -0.000819940 19 6 0.000842567 -0.000695850 -0.000521853 20 6 0.000270068 0.000233817 -0.000084579 21 6 -0.000471099 0.001487199 0.000780197 22 1 -0.000054726 -0.000117287 -0.000210231 23 1 -0.000325305 0.000019119 0.000093550 24 1 -0.000101836 0.000188768 0.000151309 25 1 0.000138995 -0.000037662 -0.000032928 26 1 0.000093215 -0.000106481 -0.000069751 27 1 0.000100719 0.000053607 -0.000021397 28 1 -0.000042331 -0.000046788 -0.000000742 29 1 0.000054918 0.000185058 0.000076851 30 1 -0.000095012 0.000187105 0.000120185 ------------------------------------------------------------------- Cartesian Forces: Max 0.002174759 RMS 0.000537562 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt120 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 17 Maximum DWI gradient std dev = 0.005342809 at pt 36 Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17519 NET REACTION COORDINATE UP TO THIS POINT = 6.13112 # OF POINTS ALONG THE PATH = 120 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.722818 -1.535115 -0.565525 2 6 0 2.713891 -0.418471 -1.076892 3 6 0 2.438152 1.038966 -0.599220 4 6 0 1.841621 1.239544 0.848625 5 6 0 0.872300 0.101349 0.931658 6 6 0 1.590093 -1.076185 0.845078 7 1 0 3.381178 1.608908 -0.659695 8 1 0 3.733949 -0.705434 -0.762773 9 1 0 2.705293 -0.432512 -2.180125 10 1 0 0.782092 -1.513004 -1.142267 11 1 0 2.158885 -2.536327 -0.689509 12 1 0 2.642473 1.181362 1.606271 13 1 0 1.383846 2.235322 0.943625 14 1 0 2.412454 -1.301689 1.513201 15 1 0 1.734535 1.506118 -1.312899 16 6 0 -2.596872 -1.218651 0.064017 17 6 0 -1.236236 -1.007266 0.644144 18 6 0 -0.529964 0.142326 0.539147 19 6 0 -1.168611 1.407631 0.033910 20 6 0 -2.323984 1.100885 -0.933796 21 6 0 -3.303968 0.085177 -0.331136 22 1 0 -0.803536 -1.893967 1.110235 23 1 0 -2.482736 -1.868937 -0.831729 24 1 0 -3.232916 -1.789593 0.769796 25 1 0 -1.543669 1.985864 0.903771 26 1 0 -0.426135 2.055837 -0.468866 27 1 0 -2.857444 2.033573 -1.191938 28 1 0 -1.912253 0.703695 -1.881706 29 1 0 -3.789195 0.525233 0.561517 30 1 0 -4.115919 -0.129781 -1.049766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.578168 0.000000 3 C 2.671840 1.558309 0.000000 4 C 3.116515 2.686538 1.578713 0.000000 5 C 2.375490 2.774157 2.382143 1.497320 0.000000 6 C 1.489306 2.321525 2.697974 2.329352 1.381777 7 H 3.555826 2.174762 1.103535 2.186708 3.331607 8 H 2.184473 1.105231 2.179168 3.156018 3.422138 9 H 2.188132 1.103356 2.176206 3.565813 3.650762 10 H 1.103670 2.221289 3.090305 3.558480 2.629723 11 H 1.099068 2.223378 3.587319 4.089464 3.352733 12 H 3.597459 3.124729 2.219508 1.103982 2.180606 13 H 4.075369 3.590839 2.218828 1.100071 2.194462 14 H 2.202541 2.753093 3.153038 2.688006 2.163049 15 H 3.131742 2.172299 1.105733 2.180531 2.784756 16 C 4.376780 5.490553 5.557714 5.134059 3.811871 17 C 3.240051 4.348810 4.385675 3.816173 2.399503 18 C 3.018135 3.667243 3.302961 2.631365 1.456740 19 C 4.168866 4.431970 3.680422 3.123062 2.584114 20 C 4.843628 5.263944 4.774275 4.533047 3.833435 21 C 5.286669 6.084772 5.826965 5.403840 4.363042 22 H 3.052771 4.396920 4.693918 4.109037 2.611820 23 H 4.227173 5.400823 5.720585 5.584470 4.271748 24 H 5.138788 6.376108 6.483514 5.910399 4.522683 25 H 5.022556 5.275479 4.360103 3.467020 3.064161 26 H 4.185962 4.043719 3.042229 2.746786 2.732659 27 H 5.840097 6.088147 5.420691 5.184168 4.706819 28 H 4.467477 4.827857 4.547879 4.672624 4.003946 29 H 5.991456 6.772377 6.355397 5.683200 4.695340 30 H 6.024973 6.835962 6.672690 6.400877 5.372317 6 7 8 9 10 6 C 0.000000 7 H 3.561186 0.000000 8 H 2.705320 2.343342 0.000000 9 H 3.287832 2.633614 1.772429 0.000000 10 H 2.189342 4.090777 3.083771 2.437891 0.000000 11 H 2.193285 4.321789 2.416270 2.635627 1.774186 12 H 2.604503 2.421380 3.219269 4.116470 4.274937 13 H 3.319386 2.636734 4.133137 4.315249 4.331628 14 H 1.083290 3.759186 2.698505 3.805506 3.123179 15 H 3.368385 1.774450 3.031708 2.335110 3.170389 16 C 4.261577 6.652513 6.405175 5.810950 3.599884 17 C 2.834301 5.464876 5.174288 4.882877 2.742387 18 C 2.464347 4.345701 4.538133 4.265181 2.699771 19 C 3.799709 4.606754 5.397670 4.826511 3.703883 20 C 4.819131 5.734290 6.323811 5.403542 4.064921 21 C 5.165664 6.864465 7.095326 6.308564 4.461839 22 H 2.543332 5.737126 5.050697 5.027345 2.780848 23 H 4.475274 6.819859 6.325003 5.549516 3.298821 24 H 4.876068 7.572284 7.215357 6.768015 4.455646 25 H 4.381787 5.180796 6.154162 5.780366 4.673063 26 H 3.949833 3.838202 5.001729 4.350417 3.827520 27 H 5.796604 6.275669 7.150720 6.164587 5.082017 28 H 4.782234 5.507553 5.925981 4.764636 3.566514 29 H 5.619759 7.353907 7.737311 7.114228 5.287150 30 H 6.086435 7.705949 7.876177 6.920858 5.090420 11 12 13 14 15 11 H 0.000000 12 H 4.396098 0.000000 13 H 5.102592 1.770330 0.000000 14 H 2.537826 2.495419 3.727317 0.000000 15 H 4.112183 3.074308 2.397212 4.041064 0.000000 16 C 4.992124 5.965681 5.343197 5.215398 5.299184 17 C 3.955187 4.556332 4.179581 3.762298 4.355755 18 C 3.989322 3.504669 2.864769 3.419325 3.227687 19 C 5.210602 4.128908 2.833319 4.727869 3.201852 20 C 5.777984 5.578898 4.308092 5.847563 4.096280 21 C 6.069883 6.349436 5.312603 6.164614 5.326298 22 H 3.525286 4.645286 4.675834 3.294809 4.886099 23 H 4.691511 6.443286 5.911622 5.457413 5.422905 24 H 5.635486 6.636751 6.127369 5.714972 6.314658 25 H 6.057859 4.320245 2.938395 5.179799 3.986278 26 H 5.274370 3.806212 2.302906 4.822775 2.383921 27 H 6.804408 6.229392 4.752881 6.798057 4.623755 28 H 5.337906 5.756707 4.603548 5.852355 3.777101 29 H 6.805723 6.548921 5.461755 6.534814 5.914995 30 H 6.730112 7.378990 6.309892 7.110683 6.080560 16 17 18 19 20 16 C 0.000000 17 C 1.494176 0.000000 18 C 2.519944 1.353294 0.000000 19 C 2.989681 2.491724 1.504703 0.000000 20 C 2.539753 2.849103 2.511355 1.537996 0.000000 21 C 1.534959 2.533796 2.907879 2.538088 1.534676 22 H 2.183272 1.091196 2.132480 3.491748 3.931788 23 H 1.112771 2.115288 3.120544 3.634852 2.975813 24 H 1.108445 2.148152 3.330384 3.876225 3.476096 25 H 3.476109 3.020057 2.135223 1.109811 2.183742 26 H 3.964636 3.358222 2.165270 1.106447 2.174839 27 H 3.496038 3.904640 3.462750 2.178684 1.105045 28 H 2.819566 3.124789 2.843658 2.172122 1.107166 29 H 2.170316 2.978755 3.281723 2.815040 2.171216 30 H 2.175696 3.454256 3.931636 3.496371 2.176929 21 22 23 24 25 21 C 0.000000 22 H 3.499532 0.000000 23 H 2.177975 2.567404 0.000000 24 H 2.175284 2.455337 1.770296 0.000000 25 H 2.869888 3.955187 4.330507 4.138306 0.000000 26 H 3.490615 4.270473 4.445799 4.919312 1.771415 27 H 2.176376 4.994408 3.936971 4.313464 2.473920 28 H 2.173408 4.114464 2.836607 3.871834 3.088478 29 H 1.107215 3.881724 3.062682 2.389821 2.700549 30 H 1.105396 4.330108 2.395723 2.616385 3.861182 26 27 28 29 30 26 H 0.000000 27 H 2.536650 0.000000 28 H 2.456207 1.771367 0.000000 29 H 3.835963 2.493563 3.086114 0.000000 30 H 4.327687 2.506805 2.498589 1.769754 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7701215 0.6283065 0.5607123 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.5366761776 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_bis_cyclohexane\bis_cyclohexene_IRC_attempt1.chk" B after Tr= -0.000078 0.000314 0.000145 Rot= 1.000000 0.000075 -0.000036 -0.000002 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.688546386337E-01 A.U. after 12 cycles NFock= 11 Conv=0.10D-07 -V/T= 1.0016 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.79D-03 Max=1.02D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.30D-03 Max=2.46D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.10D-04 Max=4.08D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.47D-05 Max=1.23D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.36D-05 Max=1.96D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.23D-06 Max=2.77D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.02D-07 Max=4.48D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 64 RMS=7.84D-08 Max=6.11D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 2 RMS=1.23D-08 Max=1.09D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.75D-09 Max=1.33D-08 NDo= 93 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 0.002071025 -0.000615620 0.000808738 2 6 0.000216726 0.000686322 -0.000036326 3 6 -0.001126818 0.000489407 -0.000136027 4 6 -0.001023409 0.000064580 -0.000040938 5 6 0.000013098 -0.000879474 -0.000152829 6 6 0.001228612 -0.000079427 0.000533689 7 1 -0.000148324 0.000114848 -0.000033012 8 1 0.000053347 0.000173879 -0.000069213 9 1 -0.000054472 0.000040576 0.000003613 10 1 0.000189263 -0.000217166 0.000079879 11 1 0.000310983 0.000024667 0.000122874 12 1 -0.000077274 0.000063863 -0.000014106 13 1 -0.000153203 -0.000031692 0.000004265 14 1 0.000103966 0.000096907 0.000065784 15 1 -0.000141893 -0.000025836 -0.000001989 16 6 -0.001467915 0.000728963 0.000550348 17 6 -0.000481474 -0.000770376 -0.001181580 18 6 0.000123371 -0.001148318 -0.000788557 19 6 0.000792893 -0.000654797 -0.000521292 20 6 0.000227065 0.000222524 -0.000071477 21 6 -0.000440063 0.001404596 0.000774296 22 1 -0.000053833 -0.000108379 -0.000195986 23 1 -0.000303197 0.000023758 0.000087367 24 1 -0.000091268 0.000174790 0.000139143 25 1 0.000133731 -0.000033976 -0.000034187 26 1 0.000086913 -0.000102259 -0.000071088 27 1 0.000091963 0.000050055 -0.000018018 28 1 -0.000045388 -0.000043166 -0.000000527 29 1 0.000056354 0.000172737 0.000077052 30 1 -0.000090781 0.000178012 0.000120105 ------------------------------------------------------------------- Cartesian Forces: Max 0.002071025 RMS 0.000506749 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt121 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 17 Maximum DWI gradient std dev = 0.005572507 at pt 36 Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17519 NET REACTION COORDINATE UP TO THIS POINT = 6.30631 # OF POINTS ALONG THE PATH = 121 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.732824 -1.538019 -0.561628 2 6 0 2.715026 -0.415142 -1.076995 3 6 0 2.432677 1.041297 -0.599883 4 6 0 1.836715 1.239818 0.848434 5 6 0 0.872277 0.097156 0.930901 6 6 0 1.595941 -1.076630 0.847634 7 1 0 3.372863 1.615767 -0.661687 8 1 0 3.737886 -0.695625 -0.766258 9 1 0 2.702480 -0.430168 -2.180193 10 1 0 0.791954 -1.525370 -1.138389 11 1 0 2.177148 -2.536009 -0.682575 12 1 0 2.638233 1.184902 1.605557 13 1 0 1.375017 2.233716 0.943928 14 1 0 2.418673 -1.296345 1.517306 15 1 0 1.726087 1.504621 -1.313159 16 6 0 -2.603921 -1.215079 0.066647 17 6 0 -1.238466 -1.010891 0.638496 18 6 0 -0.529382 0.136820 0.535308 19 6 0 -1.164784 1.404486 0.031325 20 6 0 -2.322951 1.101973 -0.934119 21 6 0 -3.306087 0.091938 -0.327309 22 1 0 -0.806288 -1.900534 1.099345 23 1 0 -2.499874 -1.868375 -0.828022 24 1 0 -3.238817 -1.780148 0.778260 25 1 0 -1.535991 1.984111 0.901894 26 1 0 -0.421048 2.050007 -0.473123 27 1 0 -2.852425 2.036718 -1.192946 28 1 0 -1.914842 0.701126 -1.882061 29 1 0 -3.786122 0.535327 0.566496 30 1 0 -4.121527 -0.119706 -1.042941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.578346 0.000000 3 C 2.672850 1.558387 0.000000 4 C 3.116961 2.686559 1.578672 0.000000 5 C 2.375285 2.773052 2.381081 1.497537 0.000000 6 C 1.489172 2.322523 2.698341 2.328928 1.381448 7 H 3.556136 2.174815 1.103533 2.186676 3.330982 8 H 2.184439 1.105201 2.179025 3.157154 3.423531 9 H 2.187994 1.103371 2.176092 3.565246 3.647823 10 H 1.103653 2.221392 3.093499 3.561637 2.630780 11 H 1.099107 2.223276 3.587374 4.088613 3.352544 12 H 3.595935 3.124440 2.219650 1.103939 2.181043 13 H 4.076850 3.591128 2.218978 1.100053 2.194949 14 H 2.202444 2.755856 3.153927 2.686668 2.162650 15 H 3.134087 2.172386 1.105758 2.180560 2.783118 16 C 4.393902 5.499001 5.559029 5.133903 3.814820 17 C 3.247572 4.350624 4.384330 3.816609 2.401772 18 C 3.020916 3.664747 3.298565 2.629272 1.456955 19 C 4.172057 4.426324 3.670430 3.115089 2.582241 20 C 4.853619 5.263389 4.767745 4.527618 3.833724 21 C 5.301159 6.088758 5.823143 5.398928 4.363697 22 H 3.055706 4.398011 4.693894 4.112205 2.614713 23 H 4.253920 5.419323 5.731343 5.592618 4.281183 24 H 5.154720 6.383844 6.482721 5.906450 4.522020 25 H 5.023191 5.267216 4.346787 3.454270 3.059607 26 H 4.185800 4.034425 3.029407 2.738688 2.730860 27 H 5.848231 6.084536 5.410627 5.175936 4.705957 28 H 4.479150 4.830100 4.545395 4.671186 4.005692 29 H 6.002516 6.772695 6.347433 5.673808 4.693131 30 H 6.042905 6.843019 6.670969 6.397364 5.374120 6 7 8 9 10 6 C 0.000000 7 H 3.561530 0.000000 8 H 2.708826 2.342373 0.000000 9 H 3.287868 2.634601 1.772497 0.000000 10 H 2.189075 4.093296 3.083094 2.436171 0.000000 11 H 2.192972 4.320580 2.414522 2.636930 1.774238 12 H 2.602950 2.421925 3.220423 4.116367 4.275928 13 H 3.319107 2.636522 4.133875 4.314923 4.336673 14 H 1.083339 3.760170 2.704784 3.808190 3.122720 15 H 3.368801 1.774440 3.031092 2.334202 3.175530 16 C 4.274102 6.653277 6.417326 5.815691 3.616678 17 C 2.842873 5.463896 5.180425 4.879887 2.746747 18 C 2.467187 4.341382 4.538350 4.259149 2.703714 19 C 3.800514 4.595121 5.392845 4.817934 3.712292 20 C 4.824798 5.725425 6.324024 5.399547 4.080109 21 C 5.174546 6.858734 7.101443 6.309410 4.479674 22 H 2.552035 5.738545 5.057845 5.022828 2.775353 23 H 4.495597 6.830516 6.347346 5.564287 3.324172 24 H 4.886168 7.570997 7.227455 6.773027 4.470523 25 H 4.379507 5.165008 6.146340 5.769977 4.679588 26 H 3.948228 3.823333 4.992109 4.338407 3.833702 27 H 5.800419 6.262080 7.147024 6.157690 5.096366 28 H 4.789285 5.503245 5.928681 4.763231 3.582887 29 H 5.625305 7.343490 7.739650 7.111852 5.302065 30 H 6.097494 7.702149 7.885342 6.925085 5.111488 11 12 13 14 15 11 H 0.000000 12 H 4.392417 0.000000 13 H 5.102862 1.770163 0.000000 14 H 2.536648 2.492504 3.725494 0.000000 15 H 4.114338 3.074595 2.397764 4.041858 0.000000 16 C 5.016454 5.967271 5.338141 5.228524 5.296187 17 C 3.967069 4.559113 4.177446 3.772063 4.350325 18 C 3.994066 3.503954 2.861936 3.421887 3.221001 19 C 5.215905 4.121816 2.823306 4.726922 3.189796 20 C 5.792157 5.574063 4.299171 5.851872 4.086625 21 C 6.090829 6.345509 5.302452 6.172747 5.318868 22 H 3.532699 4.651977 4.676993 3.307583 4.881411 23 H 4.726672 6.453290 5.914536 5.479041 5.428739 24 H 5.660216 6.634430 6.117680 5.726032 6.309834 25 H 6.060481 4.307903 2.921992 5.174890 3.972093 26 H 5.275039 3.798489 2.295132 4.819117 2.369239 27 H 6.816665 6.221297 4.740918 6.799944 4.610895 28 H 5.353709 5.755694 4.599807 5.858749 3.771687 29 H 6.823041 6.540179 5.446498 6.539002 5.903989 30 H 6.755864 7.376375 6.300654 7.121346 6.075035 16 17 18 19 20 16 C 0.000000 17 C 1.494379 0.000000 18 C 2.520116 1.353029 0.000000 19 C 2.989061 2.491612 1.504896 0.000000 20 C 2.539529 2.848406 2.511498 1.537839 0.000000 21 C 1.535100 2.534574 2.907957 2.537042 1.534584 22 H 2.183529 1.091158 2.132047 3.491754 3.930686 23 H 1.112679 2.115917 3.124470 3.637659 2.977503 24 H 1.108507 2.147718 3.327886 3.873167 3.475295 25 H 3.474611 3.021247 2.135446 1.109798 2.183671 26 H 3.964476 3.357523 2.165399 1.106484 2.174516 27 H 3.496071 3.904735 3.463091 2.178689 1.105026 28 H 2.818534 3.121168 2.842818 2.172176 1.107170 29 H 2.170569 2.981028 3.281179 2.813052 2.171130 30 H 2.175812 3.454487 3.931944 3.495646 2.176975 21 22 23 24 25 21 C 0.000000 22 H 3.500612 0.000000 23 H 2.177962 2.565933 0.000000 24 H 2.175204 2.456580 1.770300 0.000000 25 H 2.867839 3.957514 4.331665 4.133345 0.000000 26 H 3.489806 4.269407 4.449852 4.916896 1.771472 27 H 2.176536 4.994319 3.937920 4.313168 2.474696 28 H 2.173460 4.109296 2.838238 3.871296 3.088687 29 H 1.107210 3.885455 3.062172 2.388684 2.697139 30 H 1.105380 4.330306 2.394534 2.617827 3.859200 26 27 28 29 30 26 H 0.000000 27 H 2.535728 0.000000 28 H 2.456829 1.771369 0.000000 29 H 3.833900 2.494314 3.086197 0.000000 30 H 4.327343 2.506649 2.499469 1.769704 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7711003 0.6278757 0.5601534 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.5030164918 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_bis_cyclohexane\bis_cyclohexene_IRC_attempt1.chk" B after Tr= -0.000074 0.000313 0.000151 Rot= 1.000000 0.000075 -0.000036 -0.000003 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.685817674025E-01 A.U. after 12 cycles NFock= 11 Conv=0.92D-08 -V/T= 1.0016 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.80D-03 Max=1.02D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.30D-03 Max=2.45D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.09D-04 Max=4.08D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.48D-05 Max=1.23D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.35D-05 Max=1.96D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.22D-06 Max=2.74D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.02D-07 Max=4.59D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 63 RMS=7.84D-08 Max=6.09D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 2 RMS=1.22D-08 Max=1.06D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.74D-09 Max=1.30D-08 NDo= 93 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 0.001964282 -0.000561726 0.000748434 2 6 0.000241986 0.000640605 -0.000000093 3 6 -0.001074656 0.000448885 -0.000133257 4 6 -0.000958080 0.000042778 -0.000036318 5 6 0.000004288 -0.000828470 -0.000156914 6 6 0.001126194 -0.000081312 0.000490074 7 1 -0.000144630 0.000109825 -0.000034141 8 1 0.000050382 0.000164653 -0.000056094 9 1 -0.000041337 0.000035486 0.000006185 10 1 0.000183190 -0.000200925 0.000072443 11 1 0.000292078 0.000026689 0.000114792 12 1 -0.000072090 0.000056229 -0.000013721 13 1 -0.000141780 -0.000031084 0.000006025 14 1 0.000092356 0.000088814 0.000062516 15 1 -0.000136951 -0.000030295 -0.000001370 16 6 -0.001356398 0.000688633 0.000508395 17 6 -0.000457741 -0.000713615 -0.001107890 18 6 0.000112501 -0.001070723 -0.000756275 19 6 0.000743631 -0.000614141 -0.000520797 20 6 0.000183955 0.000211597 -0.000058370 21 6 -0.000410794 0.001321206 0.000766238 22 1 -0.000052706 -0.000099633 -0.000181769 23 1 -0.000281243 0.000027851 0.000081043 24 1 -0.000081368 0.000160761 0.000127148 25 1 0.000128569 -0.000030271 -0.000035544 26 1 0.000080666 -0.000098197 -0.000072445 27 1 0.000083201 0.000046641 -0.000014545 28 1 -0.000048399 -0.000039417 -0.000000325 29 1 0.000057373 0.000160376 0.000076889 30 1 -0.000086479 0.000168782 0.000119685 ------------------------------------------------------------------- Cartesian Forces: Max 0.001964282 RMS 0.000476052 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt122 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 25 Maximum DWI gradient std dev = 0.005829942 at pt 71 Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17519 NET REACTION COORDINATE UP TO THIS POINT = 6.48150 # OF POINTS ALONG THE PATH = 122 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.742925 -1.540835 -0.557790 2 6 0 2.716368 -0.411835 -1.076922 3 6 0 2.427123 1.043570 -0.600570 4 6 0 1.831829 1.240000 0.848257 5 6 0 0.872208 0.092956 0.930074 6 6 0 1.601646 -1.077113 0.850133 7 1 0 3.364287 1.622787 -0.663867 8 1 0 3.741881 -0.685742 -0.769182 9 1 0 2.700284 -0.427983 -2.180072 10 1 0 0.802090 -1.537550 -1.134704 11 1 0 2.195441 -2.535547 -0.675688 12 1 0 2.634026 1.188209 1.604818 13 1 0 1.366315 2.232037 0.944353 14 1 0 2.424585 -1.291141 1.521469 15 1 0 1.717380 1.502780 -1.313420 16 6 0 -2.610858 -1.211489 0.069233 17 6 0 -1.240720 -1.014463 0.632862 18 6 0 -0.528819 0.131356 0.531386 19 6 0 -1.160959 1.401345 0.028570 20 6 0 -2.322077 1.103077 -0.934397 21 6 0 -3.308197 0.098706 -0.323273 22 1 0 -0.809155 -1.906977 1.088610 23 1 0 -2.516803 -1.867512 -0.824433 24 1 0 -3.244475 -1.770919 0.786512 25 1 0 -1.528128 1.982489 0.899822 26 1 0 -0.415999 2.044048 -0.477754 27 1 0 -2.847619 2.039858 -1.193797 28 1 0 -1.917788 0.698616 -1.882444 29 1 0 -3.782803 0.545333 0.571813 30 1 0 -4.127269 -0.109550 -1.035719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.578522 0.000000 3 C 2.673781 1.558453 0.000000 4 C 3.117357 2.686500 1.578626 0.000000 5 C 2.375112 2.771961 2.379978 1.497757 0.000000 6 C 1.489041 2.323519 2.698749 2.328519 1.381134 7 H 3.556483 2.174878 1.103528 2.186658 3.330388 8 H 2.184421 1.105172 2.178885 3.157988 3.424743 9 H 2.187870 1.103386 2.175986 3.564710 3.645031 10 H 1.103635 2.221494 3.096484 3.564727 2.631876 11 H 1.099147 2.223175 3.587394 4.087711 3.352379 12 H 3.594248 3.123884 2.219790 1.103897 2.181482 13 H 4.078336 3.591413 2.219133 1.100034 2.195453 14 H 2.202346 2.758614 3.154985 2.685377 2.162255 15 H 3.136116 2.172477 1.105787 2.180596 2.781220 16 C 4.411015 5.507491 5.560142 5.133629 3.817640 17 C 3.255282 4.352593 4.382913 3.817008 2.403992 18 C 3.023797 3.662369 3.294093 2.627195 1.457156 19 C 4.175258 4.420791 3.660348 3.107200 2.580380 20 C 4.863779 5.263193 4.761290 4.522337 3.834065 21 C 5.315724 6.092948 5.819240 5.393968 4.364252 22 H 3.059054 4.399352 4.693884 4.115340 2.617603 23 H 4.280549 5.437723 5.741683 5.600457 4.290353 24 H 5.170517 6.391490 6.481695 5.902398 4.521252 25 H 5.023767 5.258902 4.333216 3.441403 3.054974 26 H 4.185540 4.025181 3.016518 2.730847 2.729142 27 H 5.856531 6.081316 5.400686 5.167880 4.705143 28 H 4.491177 4.832946 4.543176 4.670059 4.007638 29 H 6.013465 6.773014 6.339235 5.664192 4.690642 30 H 6.061037 6.850434 6.669265 6.393864 5.375884 6 7 8 9 10 6 C 0.000000 7 H 3.562100 0.000000 8 H 2.712187 2.341575 0.000000 9 H 3.287935 2.635419 1.772562 0.000000 10 H 2.188805 4.095640 3.082459 2.434559 0.000000 11 H 2.192659 4.319500 2.412881 2.638155 1.774294 12 H 2.601354 2.422617 3.221011 4.116050 4.276767 13 H 3.318845 2.636181 4.134362 4.314767 4.341729 14 H 1.083388 3.761610 2.710878 3.810835 3.122253 15 H 3.369007 1.774436 3.030582 2.333460 3.180142 16 C 4.286380 6.653789 6.429358 5.820781 3.633730 17 C 2.851347 5.462846 5.186530 4.877302 2.751541 18 C 2.469995 4.336965 4.538502 4.253466 2.707844 19 C 3.801277 4.583269 5.387966 4.809754 3.720735 20 C 4.830464 5.716469 6.324458 5.396292 4.095541 21 C 5.183241 6.852800 7.107587 6.310860 4.497801 22 H 2.560763 5.740037 5.065050 5.018752 2.770507 23 H 4.515587 6.840701 6.369519 5.579248 3.349656 24 H 4.895948 7.569450 7.239265 6.778220 4.485556 25 H 4.377114 5.148809 6.138243 5.759826 4.686138 26 H 3.946621 3.808235 4.982434 4.326667 3.839683 27 H 5.804233 6.248404 7.143578 6.151602 5.110941 28 H 4.796520 5.499030 5.931918 4.762814 3.599624 29 H 5.630460 7.332714 7.741749 7.109897 5.317127 30 H 6.108444 7.698226 7.894718 6.930111 5.132988 11 12 13 14 15 11 H 0.000000 12 H 4.388556 0.000000 13 H 5.103120 1.769995 0.000000 14 H 2.535460 2.489576 3.723678 0.000000 15 H 4.116228 3.074949 2.398458 4.042614 0.000000 16 C 5.040689 5.968701 5.333068 5.241281 5.292696 17 C 3.979096 4.561811 4.175335 3.781618 4.344523 18 C 3.998874 3.503253 2.859184 3.424377 3.213958 19 C 5.221161 4.114839 2.813507 4.725923 3.177430 20 C 5.806418 5.569365 4.290511 5.856139 4.076842 21 C 6.111752 6.341495 5.292356 6.180577 5.311143 22 H 3.540544 4.658556 4.678131 3.320195 4.876430 23 H 4.761685 6.462951 5.917222 5.500253 5.433810 24 H 5.684661 6.631956 6.108024 5.736601 6.304509 25 H 6.062991 4.295513 2.905522 5.169820 3.957510 26 H 5.275555 3.791071 2.287874 4.815526 2.354276 27 H 6.828999 6.213372 4.729256 6.801791 4.598041 28 H 5.369797 5.754973 4.596465 5.865319 3.766287 29 H 6.840137 6.531162 5.431130 6.542640 5.892607 30 H 6.781722 7.373719 6.291516 7.131771 6.069321 16 17 18 19 20 16 C 0.000000 17 C 1.494582 0.000000 18 C 2.520259 1.352776 0.000000 19 C 2.988438 2.491517 1.505090 0.000000 20 C 2.539268 2.847737 2.511680 1.537682 0.000000 21 C 1.535237 2.535310 2.907998 2.535999 1.534491 22 H 2.183797 1.091117 2.131639 3.491768 3.929620 23 H 1.112587 2.116551 3.128226 3.640241 2.978995 24 H 1.108567 2.147293 3.325437 3.870242 3.474507 25 H 3.473281 3.022515 2.135664 1.109785 2.183593 26 H 3.964231 3.356802 2.165521 1.106524 2.174186 27 H 3.496077 3.904828 3.463448 2.178693 1.105007 28 H 2.817426 3.117663 2.842111 2.172232 1.107174 29 H 2.170821 2.983098 3.280461 2.811038 2.171051 30 H 2.175935 3.454735 3.932264 3.494927 2.177027 21 22 23 24 25 21 C 0.000000 22 H 3.501626 0.000000 23 H 2.177953 2.564635 0.000000 24 H 2.175128 2.457755 1.770304 0.000000 25 H 2.865876 3.959862 4.332787 4.128773 0.000000 26 H 3.488987 4.268332 4.453523 4.914531 1.771535 27 H 2.176698 4.994219 3.938706 4.312904 2.475397 28 H 2.173510 4.104308 2.839581 3.870663 3.088879 29 H 1.107206 3.888892 3.061711 2.387659 2.693802 30 H 1.105364 4.330520 2.393465 2.619160 3.857264 26 27 28 29 30 26 H 0.000000 27 H 2.534860 0.000000 28 H 2.457379 1.771370 0.000000 29 H 3.831854 2.495106 3.086285 0.000000 30 H 4.326989 2.506481 2.500377 1.769657 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7721686 0.6274384 0.5595863 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.4702443643 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_bis_cyclohexane\bis_cyclohexene_IRC_attempt1.chk" B after Tr= -0.000071 0.000312 0.000158 Rot= 1.000000 0.000075 -0.000036 -0.000003 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.683259820400E-01 A.U. after 12 cycles NFock= 11 Conv=0.92D-08 -V/T= 1.0016 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.80D-03 Max=1.02D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.30D-03 Max=2.44D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.09D-04 Max=4.07D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.49D-05 Max=1.23D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.35D-05 Max=1.95D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.21D-06 Max=2.71D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.02D-07 Max=4.70D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 62 RMS=7.84D-08 Max=6.08D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 2 RMS=1.21D-08 Max=1.04D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.73D-09 Max=1.27D-08 NDo= 93 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 0.001854809 -0.000509003 0.000688779 2 6 0.000265726 0.000595625 0.000033668 3 6 -0.001018216 0.000409061 -0.000128993 4 6 -0.000892378 0.000022975 -0.000031695 5 6 -0.000003787 -0.000777040 -0.000159908 6 6 0.001026760 -0.000082460 0.000447088 7 1 -0.000140332 0.000104356 -0.000034748 8 1 0.000047510 0.000155206 -0.000043607 9 1 -0.000028771 0.000030840 0.000008482 10 1 0.000176492 -0.000184725 0.000065173 11 1 0.000272900 0.000028313 0.000106729 12 1 -0.000066940 0.000049006 -0.000013185 13 1 -0.000130504 -0.000030303 0.000007526 14 1 0.000081334 0.000080936 0.000059078 15 1 -0.000131153 -0.000034227 -0.000000682 16 6 -0.001247903 0.000647008 0.000466765 17 6 -0.000433993 -0.000657485 -0.001033619 18 6 0.000101615 -0.000993829 -0.000723206 19 6 0.000694868 -0.000573891 -0.000520282 20 6 0.000141069 0.000200948 -0.000045343 21 6 -0.000383154 0.001237271 0.000756203 22 1 -0.000051345 -0.000091064 -0.000167605 23 1 -0.000259509 0.000031395 0.000074595 24 1 -0.000072137 0.000146727 0.000115367 25 1 0.000123505 -0.000026574 -0.000037002 26 1 0.000074468 -0.000094293 -0.000073786 27 1 0.000074478 0.000043355 -0.000011023 28 1 -0.000051328 -0.000035582 -0.000000115 29 1 0.000058023 0.000148010 0.000076376 30 1 -0.000082106 0.000159445 0.000118970 ------------------------------------------------------------------- Cartesian Forces: Max 0.001854809 RMS 0.000445533 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt123 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 25 Maximum DWI gradient std dev = 0.006117889 at pt 71 Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17519 NET REACTION COORDINATE UP TO THIS POINT = 6.65669 # OF POINTS ALONG THE PATH = 123 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.753116 -1.543556 -0.554021 2 6 0 2.717937 -0.408550 -1.076661 3 6 0 2.421505 1.045781 -0.601274 4 6 0 1.826967 1.240089 0.848094 5 6 0 0.872091 0.088750 0.929174 6 6 0 1.607201 -1.077635 0.852569 7 1 0 3.355462 1.629961 -0.666227 8 1 0 3.745947 -0.675794 -0.771505 9 1 0 2.698756 -0.425954 -2.179756 10 1 0 0.812494 -1.549516 -1.131227 11 1 0 2.213739 -2.534943 -0.668859 12 1 0 2.629856 1.191278 1.604060 13 1 0 1.357753 2.230287 0.944897 14 1 0 2.430183 -1.286086 1.525685 15 1 0 1.708438 1.500587 -1.313682 16 6 0 -2.617682 -1.207890 0.071766 17 6 0 -1.242999 -1.017977 0.627250 18 6 0 -0.528275 0.125937 0.527374 19 6 0 -1.157135 1.398207 0.025622 20 6 0 -2.321385 1.104200 -0.934621 21 6 0 -3.310302 0.105476 -0.319013 22 1 0 -0.812137 -1.913284 1.078053 23 1 0 -2.533499 -1.866340 -0.820983 24 1 0 -3.249892 -1.761942 0.794528 25 1 0 -1.520053 1.981021 0.897527 26 1 0 -0.410988 2.037937 -0.482808 27 1 0 -2.843056 2.042997 -1.194467 28 1 0 -1.921132 0.696179 -1.882861 29 1 0 -3.779226 0.555233 0.577494 30 1 0 -4.133158 -0.099314 -1.028068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.578694 0.000000 3 C 2.674630 1.558506 0.000000 4 C 3.117701 2.686358 1.578575 0.000000 5 C 2.374973 2.770890 2.378837 1.497980 0.000000 6 C 1.488915 2.324508 2.699193 2.328123 1.380836 7 H 3.556869 2.174953 1.103522 2.186656 3.329830 8 H 2.184419 1.105145 2.178748 3.158511 3.425768 9 H 2.187759 1.103399 2.175885 3.564210 3.642400 10 H 1.103617 2.221597 3.099247 3.567739 2.633006 11 H 1.099185 2.223076 3.587383 4.086759 3.352237 12 H 3.592395 3.123055 2.219927 1.103856 2.181920 13 H 4.079824 3.591693 2.219295 1.100012 2.195973 14 H 2.202246 2.761354 3.156205 2.684130 2.161862 15 H 3.137816 2.172572 1.105820 2.180638 2.779058 16 C 4.428109 5.516036 5.561063 5.133243 3.820332 17 C 3.263179 4.354736 4.381434 3.817372 2.406161 18 C 3.026775 3.660123 3.289554 2.625140 1.457344 19 C 4.178459 4.415380 3.650188 3.099408 2.578535 20 C 4.874118 5.263397 4.754949 4.517230 3.834470 21 C 5.330360 6.097369 5.815278 5.388972 4.364706 22 H 3.062823 4.400959 4.693895 4.118436 2.620483 23 H 4.307031 5.456015 5.751590 5.607975 4.299240 24 H 5.186170 6.399063 6.480457 5.898268 4.520391 25 H 5.024268 5.250526 4.319371 3.428406 3.050253 26 H 4.185154 4.015984 3.003569 2.723290 2.727511 27 H 5.865009 6.078536 5.390912 5.160023 4.704387 28 H 4.503591 4.836460 4.541276 4.669283 4.009814 29 H 6.024288 6.773348 6.330814 5.654349 4.687861 30 H 6.079373 6.858243 6.667609 6.390390 5.377610 6 7 8 9 10 6 C 0.000000 7 H 3.562896 0.000000 8 H 2.715387 2.340954 0.000000 9 H 3.288035 2.636061 1.772625 0.000000 10 H 2.188533 4.097802 3.081872 2.433062 0.000000 11 H 2.192345 4.318560 2.411355 2.639297 1.774355 12 H 2.599717 2.423458 3.221014 4.115514 4.277447 13 H 3.318598 2.635707 4.134588 4.314785 4.346782 14 H 1.083437 3.763501 2.716757 3.813430 3.121777 15 H 3.368994 1.774436 3.030187 2.332890 3.184201 16 C 4.298401 6.654057 6.441273 5.826259 3.651029 17 C 2.859715 5.461731 5.192609 4.875163 2.756779 18 C 2.472771 4.332457 4.538594 4.248161 2.712152 19 C 3.801998 4.571203 5.383039 4.801995 3.729184 20 C 4.836139 5.707456 6.325148 5.393844 4.111212 21 C 5.191743 6.846679 7.113774 6.312968 4.516209 22 H 2.569504 5.741601 5.072315 5.015162 2.766347 23 H 4.535221 6.850396 6.391501 5.594414 3.375248 24 H 4.905405 7.567662 7.250789 6.783631 4.500738 25 H 4.374599 5.132175 6.129852 5.749918 4.692687 26 H 3.945011 3.792919 4.972705 4.315194 3.845410 27 H 5.808054 6.234683 7.140426 6.146397 5.125739 28 H 4.803970 5.494961 5.935757 4.763476 3.616741 29 H 5.635204 7.321589 7.743608 7.108405 5.332316 30 H 6.119284 7.694203 7.904331 6.936003 5.154921 11 12 13 14 15 11 H 0.000000 12 H 4.384522 0.000000 13 H 5.103365 1.769825 0.000000 14 H 2.534268 2.486633 3.721867 0.000000 15 H 4.117843 3.075370 2.399296 4.043323 0.000000 16 C 5.064802 5.969973 5.327992 5.253659 5.288726 17 C 3.991255 4.564424 4.173252 3.790954 4.338360 18 C 4.003735 3.502570 2.856522 3.426793 3.206562 19 C 5.226353 4.107990 2.803941 4.724877 3.164764 20 C 5.820768 5.564824 4.282139 5.860373 4.066975 21 C 6.132636 6.337401 5.282332 6.188095 5.303155 22 H 3.548815 4.665009 4.679245 3.332626 4.871161 23 H 4.796502 6.472255 5.919673 5.521022 5.438104 24 H 5.708791 6.629350 6.098434 5.746676 6.298705 25 H 6.065368 4.283063 2.888970 5.164584 3.942514 26 H 5.275892 3.783990 2.281181 4.812009 2.339030 27 H 6.841416 6.205638 4.717919 6.803607 4.585251 28 H 5.386196 5.754584 4.593560 5.872095 3.760960 29 H 6.856983 6.521865 5.415658 6.545707 5.880876 30 H 6.807674 7.371030 6.282495 7.141956 6.063457 16 17 18 19 20 16 C 0.000000 17 C 1.494785 0.000000 18 C 2.520375 1.352533 0.000000 19 C 2.987819 2.491440 1.505287 0.000000 20 C 2.538970 2.847103 2.511906 1.537525 0.000000 21 C 1.535370 2.536001 2.908000 2.534966 1.534399 22 H 2.184075 1.091073 2.131255 3.491792 3.928600 23 H 1.112495 2.117189 3.131798 3.642579 2.980271 24 H 1.108625 2.146878 3.323050 3.867479 3.473738 25 H 3.472149 3.023871 2.135877 1.109774 2.183509 26 H 3.963892 3.356052 2.165634 1.106568 2.173848 27 H 3.496055 3.904920 3.463822 2.178693 1.104989 28 H 2.816243 3.114298 2.841560 2.172290 1.107178 29 H 2.171070 2.984948 3.279556 2.809009 2.170981 30 H 2.176062 3.455002 3.932597 3.494216 2.177086 21 22 23 24 25 21 C 0.000000 22 H 3.502573 0.000000 23 H 2.177948 2.563518 0.000000 24 H 2.175058 2.458849 1.770309 0.000000 25 H 2.864023 3.962240 4.333882 4.124648 0.000000 26 H 3.488159 4.267243 4.456770 4.912235 1.771607 27 H 2.176861 4.994111 3.939318 4.312676 2.476009 28 H 2.173555 4.099534 2.840613 3.869932 3.089052 29 H 1.107202 3.892012 3.061305 2.386755 2.690568 30 H 1.105346 4.330752 2.392525 2.620372 3.855390 26 27 28 29 30 26 H 0.000000 27 H 2.534056 0.000000 28 H 2.457844 1.771369 0.000000 29 H 3.829841 2.495937 3.086377 0.000000 30 H 4.326628 2.506302 2.501308 1.769613 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7733334 0.6269917 0.5590089 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.4381800166 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_bis_cyclohexane\bis_cyclohexene_IRC_attempt1.chk" B after Tr= -0.000067 0.000310 0.000164 Rot= 1.000000 0.000075 -0.000036 -0.000003 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.680871364814E-01 A.U. after 12 cycles NFock= 11 Conv=0.84D-08 -V/T= 1.0016 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.80D-03 Max=1.01D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.29D-03 Max=2.43D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.10D-04 Max=4.06D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.51D-05 Max=1.23D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.35D-05 Max=1.94D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.20D-06 Max=2.68D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.03D-07 Max=4.81D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 61 RMS=7.84D-08 Max=6.07D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 2 RMS=1.21D-08 Max=1.01D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.71D-09 Max=1.23D-08 NDo= 93 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 0.001742917 -0.000457646 0.000629884 2 6 0.000287760 0.000551484 0.000064938 3 6 -0.000957657 0.000370102 -0.000123232 4 6 -0.000826671 0.000005264 -0.000027132 5 6 -0.000011166 -0.000725287 -0.000161920 6 6 0.000930299 -0.000082958 0.000404790 7 1 -0.000135431 0.000098459 -0.000034815 8 1 0.000044718 0.000145571 -0.000031788 9 1 -0.000016824 0.000026646 0.000010524 10 1 0.000169184 -0.000168626 0.000058076 11 1 0.000253524 0.000029521 0.000098705 12 1 -0.000061868 0.000042220 -0.000012496 13 1 -0.000119432 -0.000029356 0.000008753 14 1 0.000070889 0.000073271 0.000055458 15 1 -0.000124504 -0.000037595 0.000000070 16 6 -0.001142577 0.000604251 0.000425602 17 6 -0.000410164 -0.000602169 -0.000959031 18 6 0.000090735 -0.000917775 -0.000689462 19 6 0.000646688 -0.000534087 -0.000519654 20 6 0.000098742 0.000190481 -0.000032497 21 6 -0.000357020 0.001153057 0.000744369 22 1 -0.000049745 -0.000082696 -0.000153529 23 1 -0.000238062 0.000034391 0.000068043 24 1 -0.000063576 0.000132738 0.000103840 25 1 0.000118535 -0.000022914 -0.000038568 26 1 0.000068314 -0.000090550 -0.000075072 27 1 0.000065842 0.000040187 -0.000007495 28 1 -0.000054138 -0.000031699 0.000000124 29 1 0.000058346 0.000135678 0.000075519 30 1 -0.000077660 0.000150035 0.000117999 ------------------------------------------------------------------- Cartesian Forces: Max 0.001742917 RMS 0.000415271 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt124 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 25 Maximum DWI gradient std dev = 0.006445514 at pt 71 Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17519 NET REACTION COORDINATE UP TO THIS POINT = 6.83187 # OF POINTS ALONG THE PATH = 124 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.763386 -1.546176 -0.550327 2 6 0 2.719753 -0.405289 -1.076200 3 6 0 2.415844 1.047923 -0.601988 4 6 0 1.822139 1.240083 0.847948 5 6 0 0.871923 0.084544 0.928198 6 6 0 1.612596 -1.078196 0.854935 7 1 0 3.346405 1.637278 -0.668750 8 1 0 3.750095 -0.665795 -0.773185 9 1 0 2.697951 -0.424074 -2.179236 10 1 0 0.823161 -1.561234 -1.127980 11 1 0 2.232011 -2.534199 -0.662098 12 1 0 2.625723 1.194103 1.603292 13 1 0 1.349343 2.228469 0.945560 14 1 0 2.435456 -1.281190 1.529946 15 1 0 1.699291 1.498034 -1.313941 16 6 0 -2.624388 -1.204288 0.074243 17 6 0 -1.245305 -1.021427 0.621671 18 6 0 -0.527756 0.120571 0.523268 19 6 0 -1.153314 1.395073 0.022458 20 6 0 -2.320897 1.105346 -0.934786 21 6 0 -3.312410 0.112242 -0.314510 22 1 0 -0.815234 -1.919444 1.067701 23 1 0 -2.549933 -1.864847 -0.817699 24 1 0 -3.255073 -1.753255 0.802283 25 1 0 -1.511737 1.979729 0.894975 26 1 0 -0.406018 2.031650 -0.488344 27 1 0 -2.838770 2.046140 -1.194929 28 1 0 -1.924923 0.693829 -1.883317 29 1 0 -3.775382 0.565010 0.583569 30 1 0 -4.139212 -0.089001 -1.019952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.578862 0.000000 3 C 2.675392 1.558546 0.000000 4 C 3.117990 2.686132 1.578520 0.000000 5 C 2.374866 2.769842 2.377659 1.498206 0.000000 6 C 1.488793 2.325486 2.699669 2.327739 1.380553 7 H 3.557296 2.175038 1.103513 2.186669 3.329307 8 H 2.184434 1.105118 2.178616 3.158712 3.426600 9 H 2.187663 1.103411 2.175792 3.563749 3.639947 10 H 1.103599 2.221700 3.101775 3.570661 2.634165 11 H 1.099224 2.222978 3.587340 4.085760 3.352118 12 H 3.590380 3.121950 2.220062 1.103815 2.182359 13 H 4.081305 3.591966 2.219463 1.099987 2.196508 14 H 2.202143 2.764060 3.157578 2.682927 2.161473 15 H 3.139176 2.172672 1.105859 2.180686 2.776631 16 C 4.445169 5.524650 5.561805 5.132754 3.822893 17 C 3.271263 4.357073 4.379905 3.817701 2.408274 18 C 3.029848 3.658025 3.284960 2.623114 1.457521 19 C 4.181646 4.410102 3.639963 3.091726 2.576710 20 C 4.884643 5.264045 4.748765 4.512321 3.834950 21 C 5.345059 6.102049 5.811285 5.383950 4.365057 22 H 3.067022 4.402853 4.693932 4.121484 2.623342 23 H 4.333331 5.474187 5.761051 5.615156 4.307827 24 H 5.201669 6.406579 6.479033 5.894084 4.519452 25 H 5.024672 5.242075 4.305235 3.415262 3.045433 26 H 4.184614 4.006832 2.990575 2.716052 2.725976 27 H 5.873677 6.076248 5.381355 5.152392 4.703697 28 H 4.516426 4.840715 4.539763 4.668905 4.012255 29 H 6.034963 6.773707 6.322186 5.644277 4.684769 30 H 6.097915 6.866485 6.666037 6.386957 5.379301 6 7 8 9 10 6 C 0.000000 7 H 3.563917 0.000000 8 H 2.718410 2.340517 0.000000 9 H 3.288170 2.636519 1.772686 0.000000 10 H 2.188261 4.099772 3.081336 2.431688 0.000000 11 H 2.192033 4.317770 2.409949 2.640347 1.774420 12 H 2.598038 2.424450 3.220415 4.114757 4.277961 13 H 3.318365 2.635101 4.134545 4.314983 4.351814 14 H 1.083487 3.765840 2.722389 3.815964 3.121296 15 H 3.368753 1.774442 3.029913 2.332500 3.187680 16 C 4.310152 6.654089 6.453072 5.832168 3.668561 17 C 2.867967 5.460559 5.198665 4.873518 2.762467 18 C 2.475510 4.327867 4.538631 4.243271 2.716627 19 C 3.802674 4.558936 5.378070 4.794684 3.737607 20 C 4.841830 5.698424 6.326136 5.392274 4.127114 21 C 5.200041 6.840397 7.120021 6.315796 4.534887 22 H 2.578241 5.743237 5.079638 5.012105 2.762909 23 H 4.554467 6.859582 6.413272 5.609804 3.400914 24 H 4.914537 7.565657 7.262028 6.789305 4.516058 25 H 4.371952 5.115080 6.121146 5.740254 4.699203 26 H 3.943392 3.777401 4.962925 4.303990 3.850822 27 H 5.811891 6.220966 7.137619 6.142158 5.140755 28 H 4.811667 5.491099 5.940270 4.765317 3.634255 29 H 5.639510 7.310124 7.745223 7.107420 5.347608 30 H 6.130009 7.690114 7.914212 6.942839 5.177286 11 12 13 14 15 11 H 0.000000 12 H 4.380323 0.000000 13 H 5.103594 1.769653 0.000000 14 H 2.533077 2.483678 3.720062 0.000000 15 H 4.119174 3.075857 2.400280 4.043973 0.000000 16 C 5.088759 5.971091 5.322927 5.265644 5.284297 17 C 4.003532 4.566948 4.171202 3.800058 4.331850 18 C 4.008642 3.501907 2.853956 3.429134 3.198825 19 C 5.231464 4.101286 2.794630 4.723788 3.151812 20 C 5.835205 5.560465 4.274081 5.864584 4.057077 21 C 6.153460 6.333230 5.272393 6.195291 5.294943 22 H 3.557503 4.671319 4.680331 3.344850 4.865615 23 H 4.831069 6.481187 5.921881 5.541317 5.441611 24 H 5.732571 6.626635 6.088949 5.756253 6.292456 25 H 6.067592 4.270538 2.872318 5.159178 3.927091 26 H 5.276019 3.777285 2.275107 4.808574 2.323507 27 H 6.853921 6.198120 4.706934 6.805404 4.572591 28 H 5.402929 5.754572 4.591131 5.879113 3.755778 29 H 6.873541 6.512276 5.400087 6.548175 5.868827 30 H 6.833706 7.368318 6.273607 7.151892 6.057494 16 17 18 19 20 16 C 0.000000 17 C 1.494986 0.000000 18 C 2.520464 1.352302 0.000000 19 C 2.987209 2.491383 1.505486 0.000000 20 C 2.538632 2.846510 2.512182 1.537371 0.000000 21 C 1.535497 2.536643 2.907961 2.533949 1.534306 22 H 2.184364 1.091026 2.130895 3.491826 3.927636 23 H 1.112404 2.117828 3.135168 3.644652 2.981311 24 H 1.108680 2.146476 3.320742 3.864904 3.472994 25 H 3.471247 3.025330 2.136084 1.109764 2.183418 26 H 3.963453 3.355267 2.165734 1.106616 2.173502 27 H 3.496003 3.905014 3.464217 2.178688 1.104971 28 H 2.814984 3.111100 2.841188 2.172349 1.107182 29 H 2.171317 2.986557 3.278451 2.806972 2.170920 30 H 2.176194 3.455292 3.932946 3.493520 2.177151 21 22 23 24 25 21 C 0.000000 22 H 3.503447 0.000000 23 H 2.177947 2.562595 0.000000 24 H 2.174992 2.459853 1.770315 0.000000 25 H 2.862304 3.964657 4.334959 4.121042 0.000000 26 H 3.487328 4.266132 4.459545 4.910024 1.771689 27 H 2.177024 4.994001 3.939740 4.312489 2.476515 28 H 2.173595 4.095010 2.841303 3.869103 3.089202 29 H 1.107199 3.894788 3.060962 2.385982 2.687470 30 H 1.105328 4.331010 2.391725 2.621447 3.853598 26 27 28 29 30 26 H 0.000000 27 H 2.533329 0.000000 28 H 2.458208 1.771366 0.000000 29 H 3.827877 2.496807 3.086473 0.000000 30 H 4.326258 2.506111 2.502258 1.769571 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7746027 0.6265330 0.5584189 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.4066334561 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_bis_cyclohexane\bis_cyclohexene_IRC_attempt1.chk" B after Tr= -0.000062 0.000308 0.000170 Rot= 1.000000 0.000075 -0.000036 -0.000003 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.678650357550E-01 A.U. after 12 cycles NFock= 11 Conv=0.77D-08 -V/T= 1.0016 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.80D-03 Max=1.01D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.29D-03 Max=2.43D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.10D-04 Max=4.05D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.52D-05 Max=1.23D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.34D-05 Max=1.93D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.19D-06 Max=2.66D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.03D-07 Max=4.91D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 62 RMS=7.84D-08 Max=6.07D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 2 RMS=1.20D-08 Max=9.86D-08 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.70D-09 Max=1.20D-08 NDo= 93 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 0.001628952 -0.000407862 0.000571858 2 6 0.000307866 0.000508288 0.000093661 3 6 -0.000893160 0.000332207 -0.000115963 4 6 -0.000761335 -0.000010294 -0.000022681 5 6 -0.000017909 -0.000673357 -0.000163046 6 6 0.000836879 -0.000082855 0.000363229 7 1 -0.000129913 0.000092155 -0.000034326 8 1 0.000041990 0.000135776 -0.000020683 9 1 -0.000005559 0.000022906 0.000012335 10 1 0.000161294 -0.000152694 0.000051156 11 1 0.000234028 0.000030305 0.000090733 12 1 -0.000056915 0.000035898 -0.000011652 13 1 -0.000108621 -0.000028248 0.000009690 14 1 0.000061017 0.000065841 0.000051724 15 1 -0.000117023 -0.000040359 0.000000865 16 6 -0.001040603 0.000560567 0.000385075 17 6 -0.000386216 -0.000547865 -0.000884425 18 6 0.000079920 -0.000842737 -0.000655156 19 6 0.000599179 -0.000494792 -0.000518812 20 6 0.000057319 0.000180101 -0.000019937 21 6 -0.000332281 0.001068864 0.000730879 22 1 -0.000047907 -0.000074558 -0.000139587 23 1 -0.000216979 0.000036843 0.000061416 24 1 -0.000055685 0.000118852 0.000092613 25 1 0.000113655 -0.000019326 -0.000040251 26 1 0.000062200 -0.000086977 -0.000076260 27 1 0.000057350 0.000037124 -0.000004006 28 1 -0.000056793 -0.000027806 0.000000416 29 1 0.000058385 0.000123417 0.000074323 30 1 -0.000073134 0.000140587 0.000116813 ------------------------------------------------------------------- Cartesian Forces: Max 0.001628952 RMS 0.000385360 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt125 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 25 Maximum DWI gradient std dev = 0.006822991 at pt 71 Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17518 NET REACTION COORDINATE UP TO THIS POINT = 7.00705 # OF POINTS ALONG THE PATH = 125 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.773723 -1.548685 -0.546721 2 6 0 2.721843 -0.402055 -1.075524 3 6 0 2.410164 1.049992 -0.602702 4 6 0 1.817350 1.239981 0.847820 5 6 0 0.871699 0.080343 0.927138 6 6 0 1.617819 -1.078798 0.857222 7 1 0 3.337140 1.644726 -0.671416 8 1 0 3.754339 -0.655762 -0.774172 9 1 0 2.697930 -0.422338 -2.178499 10 1 0 0.834081 -1.572663 -1.124985 11 1 0 2.250223 -2.533321 -0.655420 12 1 0 2.621629 1.196677 1.602524 13 1 0 1.341098 2.226586 0.946336 14 1 0 2.440388 -1.276469 1.534246 15 1 0 1.689979 1.495114 -1.314196 16 6 0 -2.630971 -1.200694 0.076654 17 6 0 -1.247640 -1.024806 0.616135 18 6 0 -0.527265 0.115264 0.519059 19 6 0 -1.149493 1.391943 0.019046 20 6 0 -2.320641 1.106516 -0.934885 21 6 0 -3.314526 0.118995 -0.309739 22 1 0 -0.818444 -1.925441 1.057585 23 1 0 -2.566074 -1.863022 -0.814610 24 1 0 -3.260019 -1.744903 0.809745 25 1 0 -1.503145 1.978644 0.892127 26 1 0 -0.401093 2.025157 -0.494426 27 1 0 -2.834798 2.049291 -1.195153 28 1 0 -1.929214 0.691579 -1.883817 29 1 0 -3.771254 0.574643 0.590075 30 1 0 -4.145451 -0.078612 -1.011325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.579025 0.000000 3 C 2.676063 1.558572 0.000000 4 C 3.118222 2.685822 1.578461 0.000000 5 C 2.374793 2.768825 2.376448 1.498435 0.000000 6 C 1.488677 2.326447 2.700174 2.327367 1.380286 7 H 3.557765 2.175133 1.103501 2.186700 3.328823 8 H 2.184464 1.105092 2.178488 3.158580 3.427232 9 H 2.187582 1.103421 2.175707 3.563332 3.637690 10 H 1.103581 2.221803 3.104051 3.573478 2.635347 11 H 1.099261 2.222882 3.587268 4.084718 3.352023 12 H 3.588205 3.120566 2.220194 1.103775 2.182797 13 H 4.082775 3.592232 2.219638 1.099959 2.197058 14 H 2.202037 2.766715 3.159095 2.681768 2.161088 15 H 3.140182 2.172776 1.105903 2.180740 2.773939 16 C 4.462178 5.533349 5.562388 5.132169 3.825321 17 C 3.279530 4.359623 4.378342 3.817997 2.410327 18 C 3.033012 3.656093 3.280328 2.621124 1.457686 19 C 4.184803 4.404969 3.629691 3.084172 2.574907 20 C 4.895363 5.265188 4.742789 4.507640 3.835518 21 C 5.359814 6.107018 5.807294 5.378913 4.365300 22 H 3.071657 4.405052 4.694003 4.124477 2.626170 23 H 4.359405 5.492227 5.770051 5.621984 4.316090 24 H 5.216997 6.414058 6.477454 5.889877 4.518451 25 H 5.024958 5.233536 4.290791 3.401951 3.040503 26 H 4.183887 3.997719 2.977555 2.709172 2.724545 27 H 5.882548 6.074510 5.372078 5.145017 4.703084 28 H 4.529719 4.845792 4.538713 4.668975 4.014996 29 H 6.045462 6.774103 6.313367 5.633969 4.681342 30 H 6.116665 6.875206 6.664593 6.383580 5.380957 6 7 8 9 10 6 C 0.000000 7 H 3.565162 0.000000 8 H 2.721236 2.340269 0.000000 9 H 3.288341 2.636786 1.772744 0.000000 10 H 2.187989 4.101538 3.080858 2.430447 0.000000 11 H 2.191725 4.317142 2.408671 2.641299 1.774489 12 H 2.596323 2.425595 3.219200 4.113779 4.278303 13 H 3.318144 2.634363 4.134225 4.315367 4.356802 14 H 1.083538 3.768618 2.727735 3.818422 3.120811 15 H 3.368276 1.774454 3.029765 2.332297 3.190551 16 C 4.321616 6.653899 6.464754 5.838557 3.686311 17 C 2.876090 5.459340 5.204704 4.872419 2.768611 18 C 2.478210 4.323206 4.538619 4.238835 2.721257 19 C 3.803303 4.546484 5.373068 4.787848 3.745966 20 C 4.847547 5.689426 6.327466 5.391663 4.143236 21 C 5.208122 6.833983 7.126346 6.319410 4.553820 22 H 2.586953 5.744946 5.087019 5.009635 2.760236 23 H 4.573291 6.868240 6.434806 5.625433 3.426616 24 H 4.923337 7.563459 7.272980 6.795288 4.531501 25 H 4.369163 5.097502 6.112102 5.730837 4.705650 26 H 3.941763 3.761707 4.953100 4.293050 3.855848 27 H 5.815753 6.207317 7.135213 6.138974 5.155982 28 H 4.819645 5.487521 5.945537 4.768450 3.652180 29 H 5.643345 7.298336 7.746588 7.106992 5.362972 30 H 6.140612 7.686000 7.924394 6.950706 5.200081 11 12 13 14 15 11 H 0.000000 12 H 4.375973 0.000000 13 H 5.103807 1.769479 0.000000 14 H 2.531892 2.480718 3.718262 0.000000 15 H 4.120212 3.076409 2.401410 4.044552 0.000000 16 C 5.112522 5.972058 5.317888 5.277216 5.279437 17 C 4.015907 4.569376 4.169190 3.808912 4.325018 18 C 4.013582 3.501269 2.851496 3.431398 3.190765 19 C 5.236475 4.094740 2.785595 4.722658 3.138596 20 C 5.849727 5.556312 4.266366 5.868783 4.047216 21 C 6.174197 6.328988 5.262556 6.202148 5.286560 22 H 3.566598 4.677465 4.681381 3.356837 4.859807 23 H 4.865321 6.489727 5.923834 5.561100 5.444322 24 H 5.755960 6.623834 6.079610 5.765325 6.285802 25 H 6.069637 4.257922 2.855544 5.153594 3.911228 26 H 5.275899 3.770998 2.269713 4.805232 2.307716 27 H 6.866519 6.190844 4.696330 6.807194 4.560142 28 H 5.420021 5.754987 4.589221 5.886407 3.750826 29 H 6.889767 6.502379 5.384420 6.550006 5.856500 30 H 6.859804 7.365592 6.264869 7.161569 6.051495 16 17 18 19 20 16 C 0.000000 17 C 1.495186 0.000000 18 C 2.520525 1.352081 0.000000 19 C 2.986613 2.491349 1.505686 0.000000 20 C 2.538253 2.845966 2.512515 1.537218 0.000000 21 C 1.535619 2.537231 2.907876 2.532955 1.534214 22 H 2.184661 1.090977 2.130556 3.491875 3.926741 23 H 1.112314 2.118468 3.138316 3.646433 2.982089 24 H 1.108732 2.146088 3.318533 3.862554 3.472283 25 H 3.470616 3.026907 2.136283 1.109756 2.183318 26 H 3.962903 3.354439 2.165817 1.106670 2.173147 27 H 3.495918 3.905113 3.464635 2.178678 1.104954 28 H 2.813646 3.108099 2.841024 2.172410 1.107186 29 H 2.171559 2.987900 3.277124 2.804939 2.170869 30 H 2.176330 3.455606 3.933310 3.492843 2.177223 21 22 23 24 25 21 C 0.000000 22 H 3.504243 0.000000 23 H 2.177950 2.561879 0.000000 24 H 2.174932 2.460753 1.770322 0.000000 25 H 2.860748 3.967124 4.336031 4.118033 0.000000 26 H 3.486496 4.264991 4.461793 4.907919 1.771782 27 H 2.177186 4.993897 3.939952 4.312347 2.476899 28 H 2.173630 4.090776 2.841615 3.868173 3.089326 29 H 1.107195 3.897188 3.060688 2.385354 2.684544 30 H 1.105309 4.331298 2.391077 2.622367 3.851910 26 27 28 29 30 26 H 0.000000 27 H 2.532691 0.000000 28 H 2.458453 1.771362 0.000000 29 H 3.825980 2.497714 3.086573 0.000000 30 H 4.325881 2.505908 2.503226 1.769533 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7759853 0.6260591 0.5578135 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.3753997986 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_bis_cyclohexane\bis_cyclohexene_IRC_attempt1.chk" B after Tr= -0.000057 0.000306 0.000177 Rot= 1.000000 0.000075 -0.000036 -0.000003 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.676594266746E-01 A.U. after 12 cycles NFock= 11 Conv=0.71D-08 -V/T= 1.0016 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.80D-03 Max=1.01D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.29D-03 Max=2.42D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.10D-04 Max=4.04D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.54D-05 Max=1.23D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.34D-05 Max=1.93D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.18D-06 Max=2.64D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.04D-07 Max=5.01D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 61 RMS=7.83D-08 Max=6.06D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 2 RMS=1.20D-08 Max=9.62D-08 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.70D-09 Max=1.17D-08 NDo= 93 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 0.001513343 -0.000359843 0.000514881 2 6 0.000325805 0.000466136 0.000119749 3 6 -0.000824957 0.000295582 -0.000107177 4 6 -0.000696766 -0.000023637 -0.000018387 5 6 -0.000024037 -0.000621385 -0.000163360 6 6 0.000746612 -0.000082212 0.000322522 7 1 -0.000123764 0.000085474 -0.000033267 8 1 0.000039312 0.000125855 -0.000010347 9 1 0.000004949 0.000019625 0.000013941 10 1 0.000152847 -0.000137002 0.000044431 11 1 0.000214504 0.000030648 0.000082839 12 1 -0.000052122 0.000030065 -0.000010650 13 1 -0.000098125 -0.000026990 0.000010327 14 1 0.000051729 0.000058661 0.000047866 15 1 -0.000108738 -0.000042475 0.000001686 16 6 -0.000942192 0.000516201 0.000345366 17 6 -0.000362126 -0.000494787 -0.000810148 18 6 0.000069207 -0.000768941 -0.000620424 19 6 0.000552437 -0.000456098 -0.000517653 20 6 0.000017156 0.000169718 -0.000007771 21 6 -0.000308843 0.000985005 0.000715874 22 1 -0.000045837 -0.000066679 -0.000125823 23 1 -0.000196365 0.000038745 0.000054747 24 1 -0.000048459 0.000105145 0.000081733 25 1 0.000108864 -0.000015858 -0.000042062 26 1 0.000056108 -0.000083583 -0.000077300 27 1 0.000049055 0.000034156 -0.000000600 28 1 -0.000059262 -0.000023946 0.000000790 29 1 0.000058189 0.000111275 0.000072779 30 1 -0.000068524 0.000131144 0.000115441 ------------------------------------------------------------------- Cartesian Forces: Max 0.001513343 RMS 0.000355911 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt126 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 24 Maximum DWI gradient std dev = 0.007264385 at pt 71 Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17518 NET REACTION COORDINATE UP TO THIS POINT = 7.18224 # OF POINTS ALONG THE PATH = 126 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.784113 -1.551074 -0.543216 2 6 0 2.724231 -0.398851 -1.074614 3 6 0 2.404496 1.051982 -0.603405 4 6 0 1.812609 1.239784 0.847713 5 6 0 0.871417 0.076155 0.925989 6 6 0 1.622854 -1.079443 0.859420 7 1 0 3.327701 1.652285 -0.674197 8 1 0 3.758693 -0.645716 -0.774413 9 1 0 2.698762 -0.420737 -2.177533 10 1 0 0.845242 -1.583757 -1.122271 11 1 0 2.268330 -2.532314 -0.648845 12 1 0 2.617570 1.198996 1.601774 13 1 0 1.333030 2.224643 0.947217 14 1 0 2.444962 -1.271937 1.538574 15 1 0 1.680555 1.491827 -1.314444 16 6 0 -2.637426 -1.197120 0.078991 17 6 0 -1.250004 -1.028105 0.610655 18 6 0 -0.526807 0.110025 0.514741 19 6 0 -1.145675 1.388817 0.015354 20 6 0 -2.320647 1.107712 -0.934909 21 6 0 -3.316658 0.125726 -0.304673 22 1 0 -0.821764 -1.931257 1.047746 23 1 0 -2.581884 -1.860849 -0.811751 24 1 0 -3.264732 -1.736939 0.816878 25 1 0 -1.494240 1.977798 0.888936 26 1 0 -0.396216 2.018425 -0.501128 27 1 0 -2.831183 2.052454 -1.195106 28 1 0 -1.934064 0.689444 -1.884369 29 1 0 -3.766823 0.584108 0.597055 30 1 0 -4.151896 -0.068150 -1.002135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.579184 0.000000 3 C 2.676639 1.558584 0.000000 4 C 3.118394 2.685427 1.578399 0.000000 5 C 2.374753 2.767845 2.375209 1.498667 0.000000 6 C 1.488566 2.327386 2.700702 2.327006 1.380035 7 H 3.558275 2.175239 1.103486 2.186748 3.328380 8 H 2.184512 1.105068 2.178364 3.158108 3.427657 9 H 2.187518 1.103430 2.175631 3.562963 3.635648 10 H 1.103563 2.221907 3.106060 3.576173 2.636543 11 H 1.099298 2.222789 3.587169 4.083636 3.351951 12 H 3.585878 3.118901 2.220322 1.103736 2.183234 13 H 4.084226 3.592486 2.219820 1.099929 2.197621 14 H 2.201929 2.769301 3.160745 2.680653 2.160707 15 H 3.140821 2.172887 1.105952 2.180799 2.770988 16 C 4.479111 5.542148 5.562832 5.131496 3.827612 17 C 3.287975 4.362411 4.376765 3.818261 2.412313 18 C 3.036260 3.654347 3.275679 2.619178 1.457842 19 C 4.187913 4.399995 3.619397 3.076764 2.573130 20 C 4.906283 5.266881 4.737085 4.503220 3.836186 21 C 5.374610 6.112310 5.803344 5.373873 4.365428 22 H 3.076734 4.407580 4.694120 4.127400 2.628952 23 H 4.385203 5.510117 5.778579 5.628439 4.324005 24 H 5.232135 6.421518 6.475757 5.885680 4.517404 25 H 5.025096 5.224891 4.276022 3.388454 3.035450 26 H 4.182933 3.988646 2.964534 2.702696 2.723228 27 H 5.891633 6.073388 5.363151 5.137933 4.702558 28 H 4.543507 4.851783 4.538217 4.669551 4.018080 29 H 6.055750 6.774545 6.304378 5.623416 4.677551 30 H 6.135623 6.884456 6.663329 6.380278 5.382579 6 7 8 9 10 6 C 0.000000 7 H 3.566626 0.000000 8 H 2.723846 2.340215 0.000000 9 H 3.288549 2.636855 1.772799 0.000000 10 H 2.187718 4.103088 3.080442 2.429347 0.000000 11 H 2.191423 4.316685 2.407530 2.642142 1.774562 12 H 2.594578 2.426891 3.217357 4.112577 4.278467 13 H 3.317934 2.633493 4.133619 4.315938 4.361722 14 H 1.083589 3.771824 2.732755 3.820786 3.120326 15 H 3.367557 1.774472 3.029749 2.332288 3.192788 16 C 4.332771 6.653506 6.476318 5.845474 3.704254 17 C 2.884065 5.458087 5.210727 4.871923 2.775217 18 C 2.480863 4.318491 4.538565 4.234895 2.726027 19 C 3.803881 4.533871 5.368043 4.781520 3.754216 20 C 4.853294 5.680525 6.329190 5.392099 4.159562 21 C 5.215969 6.827477 7.132768 6.323884 4.572987 22 H 2.595614 5.746731 5.094454 5.007813 2.758375 23 H 4.591648 6.876352 6.456072 5.641321 3.452303 24 H 4.931796 7.561105 7.283645 6.801628 4.547048 25 H 4.366219 5.079415 6.102693 5.721666 4.711985 26 H 3.940117 3.745873 4.943238 4.282374 3.860408 27 H 5.819648 6.193814 7.133273 6.136948 5.171406 28 H 4.827941 5.484318 5.951650 4.772999 3.670528 29 H 5.646668 7.286244 7.747695 7.107168 5.378370 30 H 6.151085 7.681914 7.934914 6.959697 5.223302 11 12 13 14 15 11 H 0.000000 12 H 4.371490 0.000000 13 H 5.104001 1.769304 0.000000 14 H 2.530722 2.477760 3.716472 0.000000 15 H 4.120947 3.077023 2.402687 4.045049 0.000000 16 C 5.136042 5.972874 5.312890 5.288351 5.274188 17 C 4.028356 4.571699 4.167218 3.817494 4.317897 18 C 4.018542 3.500658 2.849147 3.433579 3.182411 19 C 5.241360 4.088371 2.776860 4.721492 3.125148 20 C 5.864326 5.552394 4.259024 5.872978 4.037476 21 C 6.194814 6.324675 5.252836 6.208647 5.278069 22 H 3.576083 4.683423 4.682387 3.368548 4.853766 23 H 4.899181 6.497852 5.925518 5.580326 5.446240 24 H 5.778905 6.620971 6.070464 5.773879 6.278800 25 H 6.071475 4.245192 2.838625 5.147827 3.894917 26 H 5.275495 3.765178 2.265066 4.801995 2.291674 27 H 6.879210 6.183837 4.686136 6.808986 4.548003 28 H 5.437496 5.755885 4.587878 5.894016 3.746213 29 H 6.905608 6.492151 5.368656 6.551155 5.843946 30 H 6.885943 7.362858 6.256300 7.170972 6.045540 16 17 18 19 20 16 C 0.000000 17 C 1.495384 0.000000 18 C 2.520559 1.351870 0.000000 19 C 2.986041 2.491341 1.505886 0.000000 20 C 2.537832 2.845480 2.512911 1.537068 0.000000 21 C 1.535733 2.537757 2.907741 2.531992 1.534123 22 H 2.184965 1.090926 2.130241 3.491939 3.925926 23 H 1.112225 2.119105 3.141221 3.647894 2.982577 24 H 1.108780 2.145717 3.316443 3.860465 3.471612 25 H 3.470300 3.028621 2.136475 1.109748 2.183210 26 H 3.962233 3.353559 2.165879 1.106729 2.172785 27 H 3.495797 3.905221 3.465077 2.178662 1.104938 28 H 2.812228 3.105327 2.841096 2.172471 1.107190 29 H 2.171796 2.988946 3.275551 2.802918 2.170829 30 H 2.176471 3.455949 3.933691 3.492191 2.177302 21 22 23 24 25 21 C 0.000000 22 H 3.504955 0.000000 23 H 2.177959 2.561388 0.000000 24 H 2.174878 2.461535 1.770330 0.000000 25 H 2.859384 3.969654 4.337109 4.115714 0.000000 26 H 3.485669 4.263811 4.463451 4.905943 1.771888 27 H 2.177347 4.993806 3.939931 4.312255 2.477140 28 H 2.173657 4.086879 2.841509 3.867137 3.089421 29 H 1.107192 3.899174 3.060495 2.384885 2.681827 30 H 1.105289 4.331623 2.390597 2.623114 3.850349 26 27 28 29 30 26 H 0.000000 27 H 2.532159 0.000000 28 H 2.458561 1.771356 0.000000 29 H 3.824168 2.498660 3.086675 0.000000 30 H 4.325498 2.505690 2.504209 1.769500 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7774908 0.6255667 0.5571899 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.3442539770 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_bis_cyclohexane\bis_cyclohexene_IRC_attempt1.chk" B after Tr= -0.000051 0.000303 0.000184 Rot= 1.000000 0.000074 -0.000036 -0.000003 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.674699870047E-01 A.U. after 12 cycles NFock= 11 Conv=0.65D-08 -V/T= 1.0016 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.80D-03 Max=1.01D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.29D-03 Max=2.41D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.11D-04 Max=4.03D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.55D-05 Max=1.23D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.34D-05 Max=1.92D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.18D-06 Max=2.62D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.04D-07 Max=5.10D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 61 RMS=7.83D-08 Max=6.06D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 2 RMS=1.19D-08 Max=9.40D-08 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.69D-09 Max=1.14D-08 NDo= 93 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 0.001396604 -0.000313802 0.000459176 2 6 0.000341301 0.000425148 0.000143081 3 6 -0.000753335 0.000260439 -0.000096883 4 6 -0.000633369 -0.000034724 -0.000014282 5 6 -0.000029562 -0.000569574 -0.000162938 6 6 0.000659709 -0.000081018 0.000282804 7 1 -0.000116973 0.000078457 -0.000031631 8 1 0.000036667 0.000115847 -0.000000849 9 1 0.000014615 0.000016804 0.000015365 10 1 0.000143878 -0.000121634 0.000037921 11 1 0.000195058 0.000030541 0.000075052 12 1 -0.000047533 0.000024739 -0.000009488 13 1 -0.000088009 -0.000025588 0.000010655 14 1 0.000043023 0.000051740 0.000043916 15 1 -0.000099690 -0.000043895 0.000002510 16 6 -0.000847628 0.000471428 0.000306704 17 6 -0.000337917 -0.000443191 -0.000736612 18 6 0.000058640 -0.000696642 -0.000585436 19 6 0.000506569 -0.000418132 -0.000516048 20 6 -0.000021370 0.000159241 0.000003887 21 6 -0.000286637 0.000901891 0.000699462 22 1 -0.000043535 -0.000059096 -0.000112317 23 1 -0.000176281 0.000040118 0.000048089 24 1 -0.000041907 0.000091691 0.000071268 25 1 0.000104158 -0.000012559 -0.000044019 26 1 0.000050023 -0.000080390 -0.000078128 27 1 0.000041026 0.000031268 0.000002678 28 1 -0.000061510 -0.000020154 0.000001279 29 1 0.000057788 0.000099306 0.000070860 30 1 -0.000063803 0.000121741 0.000113925 ------------------------------------------------------------------- Cartesian Forces: Max 0.001396604 RMS 0.000327061 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt127 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 24 Maximum DWI gradient std dev = 0.007790992 at pt 36 Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17518 NET REACTION COORDINATE UP TO THIS POINT = 7.35741 # OF POINTS ALONG THE PATH = 127 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.794534 -1.553331 -0.539829 2 6 0 2.726947 -0.395680 -1.073453 3 6 0 2.398882 1.053885 -0.604080 4 6 0 1.807926 1.239491 0.847629 5 6 0 0.871071 0.071989 0.924742 6 6 0 1.627683 -1.080133 0.861514 7 1 0 3.318136 1.659930 -0.677053 8 1 0 3.763171 -0.635687 -0.773849 9 1 0 2.700517 -0.419261 -2.176321 10 1 0 0.856625 -1.594461 -1.119868 11 1 0 2.286278 -2.531186 -0.642394 12 1 0 2.613542 1.201056 1.601059 13 1 0 1.325156 2.222644 0.948193 14 1 0 2.449155 -1.267613 1.542919 15 1 0 1.671089 1.488178 -1.314684 16 6 0 -2.643744 -1.193581 0.081246 17 6 0 -1.252396 -1.031316 0.605246 18 6 0 -0.526388 0.104866 0.510303 19 6 0 -1.141860 1.385697 0.011343 20 6 0 -2.320950 1.108935 -0.934849 21 6 0 -3.318813 0.132422 -0.299281 22 1 0 -0.825190 -1.936870 1.038227 23 1 0 -2.597320 -1.858315 -0.809161 24 1 0 -3.269214 -1.729423 0.823642 25 1 0 -1.484983 1.977227 0.885349 26 1 0 -0.391395 2.011416 -0.508536 27 1 0 -2.827974 2.055631 -1.194753 28 1 0 -1.939542 0.687438 -1.884979 29 1 0 -3.762064 0.593375 0.604555 30 1 0 -4.158572 -0.057621 -0.992322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.579338 0.000000 3 C 2.677114 1.558581 0.000000 4 C 3.118505 2.684947 1.578334 0.000000 5 C 2.374746 2.766907 2.373947 1.498901 0.000000 6 C 1.488462 2.328295 2.701249 2.326657 1.379799 7 H 3.558826 2.175355 1.103469 2.186815 3.327978 8 H 2.184575 1.105046 2.178247 3.157287 3.427865 9 H 2.187471 1.103437 2.175565 3.562646 3.633840 10 H 1.103544 2.222012 3.107786 3.578729 2.637745 11 H 1.099333 2.222699 3.587044 4.082523 3.351902 12 H 3.583410 3.116960 2.220445 1.103699 2.183667 13 H 4.085647 3.592727 2.220009 1.099896 2.198194 14 H 2.201818 2.771794 3.162513 2.679585 2.160331 15 H 3.141085 2.173004 1.106007 2.180864 2.767787 16 C 4.495938 5.551063 5.563169 5.130745 3.829762 17 C 3.296586 4.365460 4.375199 3.818493 2.414223 18 C 3.039584 3.652810 3.271038 2.617286 1.457988 19 C 4.190953 4.395197 3.609113 3.069526 2.571384 20 C 4.917409 5.269188 4.731728 4.499099 3.836969 21 C 5.389429 6.117961 5.799486 5.368842 4.365434 22 H 3.082258 4.410458 4.694298 4.130242 2.631672 23 H 4.410662 5.527836 5.786623 5.634496 4.331539 24 H 5.247057 6.428980 6.473987 5.881529 4.516333 25 H 5.025058 5.216124 4.260912 3.374749 3.030260 26 H 4.181709 3.979610 2.951549 2.696677 2.722036 27 H 5.900942 6.072955 5.354663 5.131177 4.702130 28 H 4.557828 4.858790 4.538382 4.670699 4.021549 29 H 6.065784 6.775043 6.295246 5.612606 4.673361 30 H 6.154785 6.894291 6.662311 6.377070 5.384166 6 7 8 9 10 6 C 0.000000 7 H 3.568300 0.000000 8 H 2.726216 2.340360 0.000000 9 H 3.288795 2.636720 1.772852 0.000000 10 H 2.187450 4.104410 3.080095 2.428400 0.000000 11 H 2.191128 4.316409 2.406535 2.642869 1.774639 12 H 2.592811 2.428335 3.214881 4.111155 4.278448 13 H 3.317736 2.632498 4.132723 4.316696 4.366542 14 H 1.083641 3.775436 2.737404 3.823040 3.119843 15 H 3.366592 1.774496 3.029870 2.332480 3.194364 16 C 4.343590 6.652936 6.487757 5.852974 3.722360 17 C 2.891870 5.456818 5.216737 4.872089 2.782287 18 C 2.483464 4.313746 4.538478 4.231498 2.730915 19 C 3.804403 4.521134 5.363007 4.775731 3.762303 20 C 4.859078 5.671803 6.331363 5.393678 4.176071 21 C 5.223558 6.820930 7.139307 6.329294 4.592360 22 H 2.604191 5.748592 5.101936 5.006702 2.757375 23 H 4.609487 6.883903 6.477030 5.657480 3.477915 24 H 4.939900 7.558636 7.294017 6.808377 4.562674 25 H 4.363108 5.060803 6.092896 5.712739 4.718154 26 H 3.938450 3.729955 4.933352 4.271957 3.864406 27 H 5.823584 6.180555 7.131868 6.136186 5.187008 28 H 4.836592 5.481606 5.958708 4.779101 3.689310 29 H 5.649427 7.273877 7.748532 7.107999 5.393751 30 H 6.161411 7.677926 7.945811 6.969917 5.246937 11 12 13 14 15 11 H 0.000000 12 H 4.366900 0.000000 13 H 5.104177 1.769128 0.000000 14 H 2.529573 2.474820 3.714696 0.000000 15 H 4.121373 3.077696 2.404105 4.045450 0.000000 16 C 5.159260 5.973539 5.307952 5.299018 5.268608 17 C 4.040846 4.573906 4.165290 3.825775 4.310539 18 C 4.023502 3.500077 2.846918 3.435673 3.173804 19 C 5.246092 4.082197 2.768453 4.720294 3.111516 20 C 5.878993 5.548741 4.252091 5.877178 4.027961 21 C 6.215270 6.320293 5.243249 6.214762 5.269558 22 H 3.585935 4.689162 4.683337 3.379935 4.847530 23 H 4.932555 6.505536 5.926916 5.598940 5.447374 24 H 5.801343 6.618074 6.061565 5.781901 6.271522 25 H 6.073072 4.232327 2.821535 5.141870 3.878157 26 H 5.274759 3.759883 2.261243 4.798878 2.275411 27 H 6.891993 6.177132 4.676387 6.810793 4.536293 28 H 5.455375 5.757329 4.587153 5.901981 3.742069 29 H 6.920997 6.481562 5.352794 6.551568 5.831235 30 H 6.912096 7.360124 6.247918 7.180083 6.039732 16 17 18 19 20 16 C 0.000000 17 C 1.495578 0.000000 18 C 2.520566 1.351671 0.000000 19 C 2.985501 2.491364 1.506087 0.000000 20 C 2.537366 2.845062 2.513379 1.536922 0.000000 21 C 1.535839 2.538215 2.907546 2.531069 1.534032 22 H 2.185275 1.090874 2.129947 3.492023 3.925208 23 H 1.112138 2.119739 3.143855 3.649001 2.982742 24 H 1.108825 2.145368 3.314498 3.858684 3.470990 25 H 3.470350 3.030493 2.136656 1.109742 2.183092 26 H 3.961429 3.352619 2.165915 1.106795 2.172417 27 H 3.495639 3.905341 3.465545 2.178637 1.104924 28 H 2.810724 3.102822 2.841439 2.172533 1.107195 29 H 2.172027 2.989658 3.273702 2.800918 2.170801 30 H 2.176616 3.456322 3.934088 3.491571 2.177387 21 22 23 24 25 21 C 0.000000 22 H 3.505575 0.000000 23 H 2.177972 2.561144 0.000000 24 H 2.174830 2.462181 1.770339 0.000000 25 H 2.858249 3.972261 4.338207 4.114188 0.000000 26 H 3.484850 4.262583 4.464448 4.904122 1.772009 27 H 2.177505 4.993737 3.939652 4.312221 2.477216 28 H 2.173676 4.083369 2.840935 3.865989 3.089482 29 H 1.107190 3.900697 3.060393 2.384594 2.679364 30 H 1.105268 4.331990 2.390304 2.623662 3.848939 26 27 28 29 30 26 H 0.000000 27 H 2.531752 0.000000 28 H 2.458511 1.771349 0.000000 29 H 3.822462 2.499646 3.086780 0.000000 30 H 4.325111 2.505455 2.505204 1.769472 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7791300 0.6250524 0.5565451 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.3129461922 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_bis_cyclohexane\bis_cyclohexene_IRC_attempt1.chk" B after Tr= -0.000045 0.000300 0.000190 Rot= 1.000000 0.000073 -0.000035 -0.000003 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.672963130630E-01 A.U. after 12 cycles NFock= 11 Conv=0.63D-08 -V/T= 1.0015 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.80D-03 Max=1.01D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.29D-03 Max=2.41D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.11D-04 Max=4.02D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.56D-05 Max=1.23D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.33D-05 Max=1.91D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.17D-06 Max=2.60D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.05D-07 Max=5.19D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 61 RMS=7.83D-08 Max=6.07D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 2 RMS=1.19D-08 Max=9.19D-08 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.68D-09 Max=1.12D-08 NDo= 93 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 0.001279359 -0.000269959 0.000405016 2 6 0.000354046 0.000385447 0.000163491 3 6 -0.000678675 0.000227014 -0.000085092 4 6 -0.000571568 -0.000043544 -0.000010378 5 6 -0.000034516 -0.000518132 -0.000161839 6 6 0.000576439 -0.000079297 0.000244252 7 1 -0.000109523 0.000071162 -0.000029418 8 1 0.000034039 0.000105793 0.000007731 9 1 0.000023341 0.000014438 0.000016637 10 1 0.000134434 -0.000106685 0.000031656 11 1 0.000175816 0.000029977 0.000067406 12 1 -0.000043186 0.000019940 -0.000008165 13 1 -0.000078333 -0.000024054 0.000010669 14 1 0.000034922 0.000045111 0.000039899 15 1 -0.000089952 -0.000044568 0.000003303 16 6 -0.000757243 0.000426605 0.000269349 17 6 -0.000313611 -0.000393337 -0.000664276 18 6 0.000048300 -0.000626162 -0.000550376 19 6 0.000461692 -0.000381047 -0.000513861 20 6 -0.000057854 0.000148595 0.000014916 21 6 -0.000265587 0.000819938 0.000681717 22 1 -0.000041017 -0.000051850 -0.000099136 23 1 -0.000156864 0.000040966 0.000041497 24 1 -0.000036018 0.000078593 0.000061277 25 1 0.000099538 -0.000009498 -0.000046142 26 1 0.000043918 -0.000077416 -0.000078674 27 1 0.000033332 0.000028453 0.000005783 28 1 -0.000063502 -0.000016468 0.000001917 29 1 0.000057226 0.000087556 0.000068543 30 1 -0.000058952 0.000112429 0.000112298 ------------------------------------------------------------------- Cartesian Forces: Max 0.001279359 RMS 0.000298966 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt128 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 24 Maximum DWI gradient std dev = 0.008430911 at pt 36 Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17517 NET REACTION COORDINATE UP TO THIS POINT = 7.53259 # OF POINTS ALONG THE PATH = 128 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.804958 -1.555445 -0.536578 2 6 0 2.730022 -0.392548 -1.072020 3 6 0 2.393374 1.055695 -0.604707 4 6 0 1.803311 1.239104 0.847571 5 6 0 0.870654 0.067859 0.923387 6 6 0 1.632281 -1.080869 0.863490 7 1 0 3.308512 1.667629 -0.679931 8 1 0 3.767786 -0.625713 -0.772419 9 1 0 2.703271 -0.417895 -2.174846 10 1 0 0.868205 -1.604711 -1.117815 11 1 0 2.304001 -2.529949 -0.636097 12 1 0 2.609536 1.202855 1.600405 13 1 0 1.317489 2.220597 0.949248 14 1 0 2.452941 -1.263521 1.547264 15 1 0 1.661670 1.484182 -1.314914 16 6 0 -2.649913 -1.190094 0.083406 17 6 0 -1.254817 -1.034428 0.599927 18 6 0 -0.526013 0.099801 0.505738 19 6 0 -1.138051 1.382585 0.006968 20 6 0 -2.321589 1.110186 -0.934696 21 6 0 -3.320997 0.139067 -0.293528 22 1 0 -0.828715 -1.942256 1.029082 23 1 0 -2.612330 -1.855402 -0.806883 24 1 0 -3.273465 -1.722424 0.829990 25 1 0 -1.475329 1.976975 0.881303 26 1 0 -0.386640 2.004089 -0.516742 27 1 0 -2.825226 2.058822 -1.194056 28 1 0 -1.945723 0.685574 -1.885653 29 1 0 -3.756949 0.602410 0.612630 30 1 0 -4.165507 -0.047035 -0.981814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.579485 0.000000 3 C 2.677486 1.558564 0.000000 4 C 3.118554 2.684383 1.578266 0.000000 5 C 2.374771 2.766021 2.372671 1.499137 0.000000 6 C 1.488365 2.329167 2.701809 2.326323 1.379580 7 H 3.559415 2.175480 1.103449 2.186899 3.327619 8 H 2.184655 1.105026 2.178135 3.156117 3.427853 9 H 2.187443 1.103442 2.175510 3.562384 3.632285 10 H 1.103526 2.222117 3.109210 3.581124 2.638940 11 H 1.099366 2.222613 3.586895 4.081387 3.351877 12 H 3.580818 3.114752 2.220563 1.103662 2.184096 13 H 4.087028 3.592951 2.220203 1.099859 2.198775 14 H 2.201704 2.774170 3.164379 2.678567 2.159960 15 H 3.140966 2.173128 1.106067 2.180932 2.764356 16 C 4.512620 5.560107 5.563436 5.129928 3.831763 17 C 3.305348 4.368794 4.373678 3.818694 2.416049 18 C 3.042973 3.651505 3.266442 2.615457 1.458126 19 C 4.193896 4.390592 3.598884 3.062485 2.569674 20 C 4.928739 5.272175 4.726810 4.495319 3.837881 21 C 5.404244 6.124009 5.795781 5.363834 4.365305 22 H 3.088227 4.413710 4.694554 4.132984 2.634310 23 H 4.435704 5.545356 5.794173 5.640131 4.338657 24 H 5.261727 6.436464 6.472200 5.877467 4.515259 25 H 5.024804 5.207215 4.245450 3.360814 3.024918 26 H 4.180165 3.970615 2.938651 2.691178 2.720983 27 H 5.910482 6.073293 5.346717 5.124796 4.701811 28 H 4.572721 4.866922 4.539336 4.672490 4.025451 29 H 6.075510 6.775602 6.286005 5.601524 4.668728 30 H 6.174139 6.904769 6.661618 6.373978 5.385714 6 7 8 9 10 6 C 0.000000 7 H 3.570174 0.000000 8 H 2.728323 2.340706 0.000000 9 H 3.289078 2.636380 1.772902 0.000000 10 H 2.187188 4.105491 3.079823 2.427616 0.000000 11 H 2.190844 4.316321 2.405694 2.643470 1.774719 12 H 2.591036 2.429920 3.211775 4.109517 4.278245 13 H 3.317549 2.631382 4.131535 4.317638 4.371223 14 H 1.083694 3.779424 2.741633 3.825161 3.119366 15 H 3.365381 1.774527 3.030129 2.332876 3.195261 16 C 4.354038 6.652225 6.499064 5.861107 3.740587 17 C 2.899475 5.455559 5.222732 4.872981 2.789817 18 C 2.486001 4.309000 4.538367 4.228690 2.735896 19 C 3.804862 4.508326 5.357980 4.770513 3.770164 20 C 4.864903 5.663363 6.334048 5.396501 4.192729 21 C 5.230860 6.814411 7.145983 6.335722 4.611900 22 H 2.612644 5.750534 5.109454 5.006372 2.757288 23 H 4.626745 6.890881 6.497631 5.673920 3.503377 24 H 4.947632 7.556107 7.304089 6.815586 4.578343 25 H 4.359813 5.041655 6.082684 5.704047 4.724098 26 H 3.936756 3.714026 4.923463 4.261792 3.867734 27 H 5.827566 6.167666 7.131081 6.136804 5.202760 28 H 4.845639 5.479524 5.966821 4.786901 3.708527 29 H 5.651562 7.261278 7.749083 7.109535 5.409054 30 H 6.171573 7.674124 7.957127 6.981474 5.270968 11 12 13 14 15 11 H 0.000000 12 H 4.362237 0.000000 13 H 5.104332 1.768952 0.000000 14 H 2.528455 2.471913 3.712944 0.000000 15 H 4.121483 3.078421 2.405659 4.045744 0.000000 16 C 5.182100 5.974052 5.303091 5.309180 5.262775 17 C 4.053335 4.575982 4.163408 3.833719 4.303011 18 C 4.028443 3.499527 2.844816 3.437672 3.165003 19 C 5.250636 4.076242 2.760404 4.719069 3.097763 20 C 5.893710 5.545386 4.245602 5.881389 4.018805 21 C 6.235511 6.315841 5.233814 6.220460 5.261134 22 H 3.596125 4.694646 4.684219 3.390938 4.841158 23 H 4.965329 6.512745 5.928005 5.616877 5.447751 24 H 5.823198 6.615172 6.052974 5.789369 6.264064 25 H 6.074389 4.219300 2.804247 5.135720 3.860956 26 H 5.273642 3.755178 2.258331 4.795896 2.258973 27 H 6.904861 6.170764 4.667120 6.812624 4.525158 28 H 5.473676 5.759389 4.587102 5.910341 3.738556 29 H 6.935856 6.470577 5.336831 6.551181 5.818452 30 H 6.938222 7.357397 6.239744 7.188876 6.034201 16 17 18 19 20 16 C 0.000000 17 C 1.495767 0.000000 18 C 2.520544 1.351481 0.000000 19 C 2.985004 2.491423 1.506286 0.000000 20 C 2.536852 2.844721 2.513925 1.536780 0.000000 21 C 1.535937 2.538593 2.907284 2.530195 1.533944 22 H 2.185591 1.090820 2.129674 3.492130 3.924601 23 H 1.112053 2.120367 3.146190 3.649714 2.982545 24 H 1.108864 2.145043 3.312723 3.857258 3.470428 25 H 3.470823 3.032548 2.136827 1.109738 2.182964 26 H 3.960479 3.351607 2.165919 1.106868 2.172044 27 H 3.495440 3.905477 3.466041 2.178604 1.104911 28 H 2.809130 3.100624 2.842087 2.172595 1.107199 29 H 2.172252 2.989994 3.271542 2.798951 2.170787 30 H 2.176765 3.456728 3.934500 3.490988 2.177479 21 22 23 24 25 21 C 0.000000 22 H 3.506090 0.000000 23 H 2.177992 2.561170 0.000000 24 H 2.174788 2.462674 1.770349 0.000000 25 H 2.857380 3.974961 4.339338 4.113573 0.000000 26 H 3.484046 4.261296 4.464700 4.902484 1.772148 27 H 2.177658 4.993698 3.939083 4.312251 2.477103 28 H 2.173686 4.080303 2.839837 3.864722 3.089504 29 H 1.107188 3.901706 3.060393 2.384503 2.677201 30 H 1.105247 4.332406 2.390220 2.623987 3.847711 26 27 28 29 30 26 H 0.000000 27 H 2.531492 0.000000 28 H 2.458279 1.771339 0.000000 29 H 3.820886 2.500672 3.086888 0.000000 30 H 4.324724 2.505201 2.506209 1.769450 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7809142 0.6245124 0.5558757 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.2811948558 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_bis_cyclohexane\bis_cyclohexene_IRC_attempt1.chk" B after Tr= -0.000037 0.000296 0.000198 Rot= 1.000000 0.000073 -0.000035 -0.000003 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.671379059056E-01 A.U. after 11 cycles NFock= 10 Conv=0.78D-08 -V/T= 1.0015 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.80D-03 Max=1.01D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.29D-03 Max=2.40D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.11D-04 Max=4.01D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.58D-05 Max=1.23D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.33D-05 Max=1.91D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.17D-06 Max=2.58D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.06D-07 Max=5.27D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 61 RMS=7.83D-08 Max=6.07D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 2 RMS=1.19D-08 Max=8.99D-08 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.67D-09 Max=1.09D-08 NDo= 93 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 0.001162379 -0.000228561 0.000352734 2 6 0.000363710 0.000347159 0.000180785 3 6 -0.000601500 0.000195558 -0.000071852 4 6 -0.000511808 -0.000050113 -0.000006669 5 6 -0.000038921 -0.000467328 -0.000160125 6 6 0.000497160 -0.000077038 0.000207084 7 1 -0.000101400 0.000063671 -0.000026637 8 1 0.000031415 0.000095749 0.000015303 9 1 0.000031017 0.000012517 0.000017784 10 1 0.000124577 -0.000092264 0.000025674 11 1 0.000156924 0.000028953 0.000059944 12 1 -0.000039118 0.000015682 -0.000006684 13 1 -0.000069162 -0.000022402 0.000010375 14 1 0.000027449 0.000038806 0.000035854 15 1 -0.000079623 -0.000044444 0.000004026 16 6 -0.000671430 0.000382142 0.000233611 17 6 -0.000289276 -0.000345527 -0.000593681 18 6 0.000038272 -0.000557878 -0.000515459 19 6 0.000417944 -0.000345029 -0.000510926 20 6 -0.000091859 0.000137731 0.000025195 21 6 -0.000245633 0.000739636 0.000662673 22 1 -0.000038298 -0.000044980 -0.000086374 23 1 -0.000138244 0.000041307 0.000035049 24 1 -0.000030779 0.000065971 0.000051826 25 1 0.000095003 -0.000006754 -0.000048455 26 1 0.000037761 -0.000074688 -0.000078850 27 1 0.000026051 0.000025699 0.000008674 28 1 -0.000065205 -0.000012921 0.000002745 29 1 0.000056538 0.000076084 0.000065789 30 1 -0.000053944 0.000103260 0.000110585 ------------------------------------------------------------------- Cartesian Forces: Max 0.001162379 RMS 0.000271815 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt129 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 23 Maximum DWI gradient std dev = 0.009225580 at pt 36 Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17517 NET REACTION COORDINATE UP TO THIS POINT = 7.70775 # OF POINTS ALONG THE PATH = 129 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.815348 -1.557401 -0.533489 2 6 0 2.733486 -0.389463 -1.070293 3 6 0 2.388038 1.057407 -0.605260 4 6 0 1.798775 1.238626 0.847543 5 6 0 0.870161 0.063781 0.921913 6 6 0 1.636620 -1.081653 0.865327 7 1 0 3.298920 1.675336 -0.682759 8 1 0 3.772550 -0.615846 -0.770066 9 1 0 2.707097 -0.416625 -2.173087 10 1 0 0.879944 -1.614433 -1.116151 11 1 0 2.321415 -2.528616 -0.629988 12 1 0 2.605539 1.204391 1.599843 13 1 0 1.310047 2.218512 0.950361 14 1 0 2.456287 -1.259687 1.551590 15 1 0 1.652417 1.479868 -1.315132 16 6 0 -2.655921 -1.186681 0.085462 17 6 0 -1.257262 -1.037428 0.594720 18 6 0 -0.525692 0.094847 0.501034 19 6 0 -1.134254 1.379482 0.002181 20 6 0 -2.322606 1.111461 -0.934439 21 6 0 -3.323216 0.145641 -0.287376 22 1 0 -0.832330 -1.947384 1.020372 23 1 0 -2.626856 -1.852095 -0.804964 24 1 0 -3.277484 -1.716021 0.835872 25 1 0 -1.465234 1.977086 0.876729 26 1 0 -0.381967 1.996399 -0.525849 27 1 0 -2.823002 2.062023 -1.192973 28 1 0 -1.952688 0.683868 -1.886398 29 1 0 -3.751447 0.611171 0.621338 30 1 0 -4.172728 -0.036406 -0.970537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.579625 0.000000 3 C 2.677750 1.558531 0.000000 4 C 3.118540 2.683738 1.578197 0.000000 5 C 2.374827 2.765193 2.371392 1.499372 0.000000 6 C 1.488276 2.329992 2.702374 2.326006 1.379377 7 H 3.560035 2.175613 1.103426 2.187001 3.327304 8 H 2.184751 1.105007 2.178029 3.154602 3.427616 9 H 2.187435 1.103445 2.175466 3.562178 3.630999 10 H 1.103507 2.222222 3.110319 3.583336 2.640114 11 H 1.099397 2.222532 3.586726 4.080240 3.351873 12 H 3.578128 3.112293 2.220674 1.103628 2.184518 13 H 4.088356 3.593153 2.220402 1.099820 2.199358 14 H 2.201588 2.776400 3.166320 2.677605 2.159596 15 H 3.140464 2.173259 1.106133 2.181004 2.760724 16 C 4.529103 5.569293 5.563681 5.129055 3.833609 17 C 3.314236 4.372436 4.372242 3.818862 2.417777 18 C 3.046412 3.650460 3.261936 2.613704 1.458255 19 C 4.196710 4.386203 3.588768 3.055673 2.568006 20 C 4.940268 5.275916 4.722441 4.491928 3.838937 21 C 5.419018 6.130492 5.792304 5.358867 4.365030 22 H 3.094635 4.417356 4.694913 4.135607 2.636845 23 H 4.460237 5.562639 5.801227 5.645312 4.345320 24 H 5.276101 6.443988 6.470463 5.873541 4.514206 25 H 5.024294 5.198143 4.229634 3.346630 3.019412 26 H 4.178247 3.961666 2.925908 2.686273 2.720083 27 H 5.920256 6.074486 5.339437 5.118839 4.701613 28 H 4.588218 4.876299 4.541227 4.675005 4.029838 29 H 6.084861 6.776226 6.276698 5.590156 4.663608 30 H 6.193665 6.915952 6.661344 6.371026 5.387219 6 7 8 9 10 6 C 0.000000 7 H 3.572225 0.000000 8 H 2.730144 2.341252 0.000000 9 H 3.289399 2.635836 1.772949 0.000000 10 H 2.186931 4.106319 3.079630 2.427004 0.000000 11 H 2.190574 4.316423 2.405016 2.643939 1.774802 12 H 2.589269 2.431633 3.208060 4.107677 4.277858 13 H 3.317374 2.630159 4.130058 4.318753 4.375721 14 H 1.083747 3.783742 2.745390 3.827124 3.118901 15 H 3.363932 1.774563 3.030525 2.333479 3.195467 16 C 4.364072 6.651423 6.510225 5.869923 3.758881 17 C 2.906843 5.454341 5.228708 4.874659 2.797797 18 C 2.488464 4.304296 4.538245 4.226518 2.740938 19 C 3.805252 4.495520 5.352983 4.765897 3.777723 20 C 4.870768 5.655338 6.337313 5.400668 4.209495 21 C 5.237838 6.808008 7.152814 6.343243 4.631553 22 H 2.620924 5.752562 5.116990 5.006890 2.758164 23 H 4.643348 6.897283 6.517816 5.690641 3.528593 24 H 4.954968 7.553584 7.313850 6.823304 4.594010 25 H 4.356319 5.021973 6.072036 5.695576 4.729741 26 H 3.935031 3.698193 4.913602 4.251870 3.870270 27 H 5.831597 6.155304 7.130999 6.138918 5.218625 28 H 4.855119 5.478242 5.976103 4.796548 3.728173 29 H 5.653004 7.248503 7.749330 7.111819 5.424202 30 H 6.181542 7.670619 7.968901 6.994476 5.295363 11 12 13 14 15 11 H 0.000000 12 H 4.357547 0.000000 13 H 5.104468 1.768776 0.000000 14 H 2.527381 2.469065 3.711228 0.000000 15 H 4.121277 3.079189 2.407336 4.045919 0.000000 16 C 5.204472 5.974407 5.298330 5.318790 5.256798 17 C 4.065769 4.577910 4.161575 3.841282 4.295410 18 C 4.033334 3.499011 2.842848 3.439568 3.156089 19 C 5.254951 4.070532 2.752749 4.717824 3.083979 20 C 5.908450 5.542368 4.239600 5.885618 4.010170 21 C 6.255468 6.311314 5.224549 6.225704 5.252939 22 H 3.606608 4.699831 4.685015 3.401487 4.834729 23 H 4.997367 6.519445 5.928762 5.634060 5.447424 24 H 5.844375 6.612293 6.044758 5.796259 6.256553 25 H 6.075381 4.206085 2.786736 5.129373 3.843335 26 H 5.272085 3.751138 2.256423 4.793072 2.242429 27 H 6.917799 6.164772 4.658376 6.814490 4.514775 28 H 5.492410 5.762140 4.587786 5.919140 3.735873 29 H 6.950088 6.459153 5.320764 6.549919 5.805713 30 H 6.964264 7.354681 6.231800 7.197317 6.029108 16 17 18 19 20 16 C 0.000000 17 C 1.495950 0.000000 18 C 2.520494 1.351303 0.000000 19 C 2.984560 2.491523 1.506482 0.000000 20 C 2.536288 2.844470 2.514555 1.536644 0.000000 21 C 1.536025 2.538879 2.906942 2.529380 1.533858 22 H 2.185912 1.090764 2.129424 3.492264 3.924123 23 H 1.111971 2.120987 3.148191 3.649991 2.981945 24 H 1.108899 2.144747 3.311151 3.856243 3.469935 25 H 3.471781 3.034811 2.136987 1.109735 2.182825 26 H 3.959365 3.350512 2.165883 1.106951 2.171668 27 H 3.495196 3.905635 3.466565 2.178560 1.104900 28 H 2.807441 3.098778 2.843079 2.172659 1.107204 29 H 2.172467 2.989907 3.269031 2.797026 2.170788 30 H 2.176918 3.457169 3.934923 3.490450 2.177579 21 22 23 24 25 21 C 0.000000 22 H 3.506490 0.000000 23 H 2.178018 2.561495 0.000000 24 H 2.174756 2.462996 1.770361 0.000000 25 H 2.856821 3.977772 4.340517 4.113996 0.000000 26 H 3.483263 4.259936 4.464117 4.901058 1.772305 27 H 2.177807 4.993698 3.938191 4.312353 2.476774 28 H 2.173685 4.077745 2.838152 3.863329 3.089481 29 H 1.107186 3.902137 3.060510 2.384636 2.675392 30 H 1.105225 4.332877 2.390369 2.624059 3.846695 26 27 28 29 30 26 H 0.000000 27 H 2.531405 0.000000 28 H 2.457844 1.771326 0.000000 29 H 3.819463 2.501741 3.086998 0.000000 30 H 4.324340 2.504924 2.507224 1.769435 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7828548 0.6239426 0.5551784 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.2486809882 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_bis_cyclohexane\bis_cyclohexene_IRC_attempt1.chk" B after Tr= -0.000028 0.000291 0.000205 Rot= 1.000000 0.000071 -0.000034 -0.000003 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.669941570850E-01 A.U. after 10 cycles NFock= 9 Conv=0.93D-08 -V/T= 1.0015 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.80D-03 Max=1.01D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.29D-03 Max=2.40D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.11D-04 Max=4.00D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.59D-05 Max=1.23D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.33D-05 Max=1.90D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.17D-06 Max=2.57D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.07D-07 Max=5.36D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 61 RMS=7.83D-08 Max=6.07D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 2 RMS=1.18D-08 Max=8.80D-08 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.67D-09 Max=1.07D-08 NDo= 93 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 0.001046602 -0.000189851 0.000302726 2 6 0.000369954 0.000310423 0.000194731 3 6 -0.000522514 0.000166321 -0.000057244 4 6 -0.000454568 -0.000054473 -0.000003140 5 6 -0.000042739 -0.000417505 -0.000157878 6 6 0.000422290 -0.000074272 0.000171612 7 1 -0.000092600 0.000056098 -0.000023318 8 1 0.000028785 0.000085777 0.000021770 9 1 0.000037533 0.000011026 0.000018836 10 1 0.000114391 -0.000078497 0.000020023 11 1 0.000138558 0.000027476 0.000052723 12 1 -0.000035366 0.000011972 -0.000005055 13 1 -0.000060559 -0.000020645 0.000009783 14 1 0.000020638 0.000032878 0.000031815 15 1 -0.000068854 -0.000043475 0.000004634 16 6 -0.000590651 0.000338517 0.000199845 17 6 -0.000265010 -0.000300079 -0.000525442 18 6 0.000028640 -0.000492226 -0.000480932 19 6 0.000375482 -0.000310289 -0.000507044 20 6 -0.000122912 0.000126622 0.000034602 21 6 -0.000226722 0.000661553 0.000642336 22 1 -0.000035401 -0.000038539 -0.000074141 23 1 -0.000120566 0.000041167 0.000028848 24 1 -0.000026172 0.000053969 0.000042983 25 1 0.000090549 -0.000004417 -0.000050982 26 1 0.000031515 -0.000072234 -0.000078553 27 1 0.000019268 0.000022999 0.000011307 28 1 -0.000066578 -0.000009544 0.000003806 29 1 0.000055752 0.000064957 0.000062546 30 1 -0.000048746 0.000094290 0.000108804 ------------------------------------------------------------------- Cartesian Forces: Max 0.001046602 RMS 0.000245820 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt130 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 23 Maximum DWI gradient std dev = 0.010235195 at pt 72 Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17516 NET REACTION COORDINATE UP TO THIS POINT = 7.88291 # OF POINTS ALONG THE PATH = 130 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.825657 -1.559183 -0.530587 2 6 0 2.737366 -0.386435 -1.068252 3 6 0 2.382955 1.059013 -0.605707 4 6 0 1.794334 1.238063 0.847549 5 6 0 0.869583 0.059776 0.920307 6 6 0 1.640667 -1.082482 0.867004 7 1 0 3.289478 1.682991 -0.685445 8 1 0 3.777472 -0.606152 -0.766739 9 1 0 2.712059 -0.415430 -2.171026 10 1 0 0.891795 -1.623542 -1.114922 11 1 0 2.338419 -2.527205 -0.624110 12 1 0 2.601534 1.205668 1.599415 13 1 0 1.302850 2.216402 0.951505 14 1 0 2.459159 -1.256139 1.555870 15 1 0 1.643477 1.475287 -1.315336 16 6 0 -2.661750 -1.183367 0.087401 17 6 0 -1.259728 -1.040302 0.589650 18 6 0 -0.525432 0.090025 0.496184 19 6 0 -1.130477 1.376391 -0.003068 20 6 0 -2.324049 1.112756 -0.934068 21 6 0 -3.325476 0.152116 -0.280784 22 1 0 -0.836018 -1.952220 1.012168 23 1 0 -2.640829 -1.848380 -0.803454 24 1 0 -3.281268 -1.710297 0.841233 25 1 0 -1.454657 1.977611 0.871547 26 1 0 -0.377396 1.988300 -0.535965 27 1 0 -2.821367 2.065231 -1.191462 28 1 0 -1.960524 0.682331 -1.887219 29 1 0 -3.745526 0.619609 0.630735 30 1 0 -4.180259 -0.025756 -0.958412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.579758 0.000000 3 C 2.677904 1.558485 0.000000 4 C 3.118465 2.683020 1.578127 0.000000 5 C 2.374910 2.764432 2.370123 1.499606 0.000000 6 C 1.488195 2.330761 2.702937 2.325709 1.379190 7 H 3.560681 2.175752 1.103400 2.187118 3.327034 8 H 2.184861 1.104991 2.177931 3.152759 3.427156 9 H 2.187447 1.103446 2.175434 3.562029 3.629997 10 H 1.103489 2.222329 3.111103 3.585339 2.641251 11 H 1.099426 2.222457 3.586541 4.079099 3.351890 12 H 3.575373 3.109613 2.220776 1.103596 2.184928 13 H 4.089616 3.593329 2.220604 1.099778 2.199938 14 H 2.201468 2.778453 3.168304 2.676705 2.159242 15 H 3.139590 2.173396 1.106203 2.181079 2.756933 16 C 4.545324 5.578628 5.563966 5.128142 3.835290 17 C 3.323216 4.376407 4.370942 3.818999 2.419394 18 C 3.049879 3.649701 3.257577 2.612042 1.458376 19 C 4.199357 4.382052 3.578842 3.049132 2.566386 20 C 4.951980 5.280483 4.718749 4.488980 3.840151 21 C 5.433702 6.137442 5.789147 5.353959 4.364592 22 H 3.101465 4.421414 4.695405 4.138086 2.639250 23 H 4.484148 5.579640 5.807791 5.650010 4.351483 24 H 5.290123 6.451565 6.468859 5.869805 4.513200 25 H 5.023479 5.188891 4.213474 3.332184 3.013728 26 H 4.175895 3.952776 2.913413 2.682048 2.719354 27 H 5.930258 6.076624 5.332969 5.113362 4.701545 28 H 4.604345 4.887037 4.544224 4.678328 4.034759 29 H 6.093757 6.776914 6.267387 5.578489 4.657949 30 H 6.213329 6.927892 6.661599 6.368241 5.388674 6 7 8 9 10 6 C 0.000000 7 H 3.574426 0.000000 8 H 2.731656 2.341992 0.000000 9 H 3.289752 2.635097 1.772992 0.000000 10 H 2.186684 4.106885 3.079520 2.426573 0.000000 11 H 2.190320 4.316715 2.404508 2.644268 1.774887 12 H 2.587532 2.433452 3.203780 4.105655 4.277296 13 H 3.317212 2.628844 4.128308 4.320024 4.379984 14 H 1.083800 3.788325 2.748626 3.828904 3.118452 15 H 3.362261 1.774605 3.031053 2.334284 3.194986 16 C 4.373643 6.650596 6.521220 5.879460 3.777170 17 C 2.913931 5.453207 5.234659 4.877180 2.806204 18 C 2.490836 4.299689 4.538129 4.225025 2.745998 19 C 3.805565 4.482817 5.348050 4.761906 3.784891 20 C 4.876669 5.647890 6.341230 5.406274 4.226309 21 C 5.244447 6.801834 7.159818 6.351925 4.651249 22 H 2.628970 5.754682 5.124519 5.008323 2.760050 23 H 4.659210 6.903119 6.537512 5.707627 3.553448 24 H 4.961880 7.551149 7.323286 6.831571 4.609612 25 H 4.352611 5.001784 6.060939 5.687303 4.734997 26 H 3.933269 3.682597 4.903811 4.242177 3.871878 27 H 5.835678 6.143663 7.131715 6.142640 5.234547 28 H 4.865068 5.477965 5.986673 4.808186 3.748228 29 H 5.653672 7.235633 7.749252 7.114884 5.439098 30 H 6.191284 7.667549 7.981170 7.009018 5.320070 11 12 13 14 15 11 H 0.000000 12 H 4.352888 0.000000 13 H 5.104583 1.768601 0.000000 14 H 2.526361 2.466305 3.709561 0.000000 15 H 4.120762 3.079991 2.409118 4.045967 0.000000 16 C 5.226264 5.974600 5.293691 5.327796 5.250819 17 C 4.078081 4.579667 4.159792 3.848413 4.287862 18 C 4.038142 3.498527 2.841023 3.441347 3.147176 19 C 5.258991 4.065096 2.745526 4.716565 3.070285 20 C 5.923174 5.539724 4.234125 5.889867 4.002256 21 C 6.275057 6.306709 5.215479 6.230448 5.245148 22 H 3.617328 4.704666 4.685707 3.411500 4.828351 23 H 5.028506 6.525593 5.929160 5.650401 5.446473 24 H 5.864763 6.609467 6.036992 5.802539 6.249148 25 H 6.076000 4.192657 2.768982 5.122830 3.825340 26 H 5.270028 3.747851 2.255621 4.790428 2.225877 27 H 6.930782 6.159197 4.650197 6.816398 4.505354 28 H 5.511576 5.765663 4.589263 5.928416 3.734254 29 H 6.963580 6.447246 5.304596 6.547703 5.793162 30 H 6.990148 7.351980 6.224110 7.205368 6.024652 16 17 18 19 20 16 C 0.000000 17 C 1.496125 0.000000 18 C 2.520415 1.351135 0.000000 19 C 2.984182 2.491671 1.506675 0.000000 20 C 2.535671 2.844320 2.515278 1.536515 0.000000 21 C 1.536102 2.539062 2.906507 2.528635 1.533775 22 H 2.186236 1.090709 2.129194 3.492429 3.923793 23 H 1.111891 2.121596 3.149822 3.649785 2.980896 24 H 1.108928 2.144484 3.309812 3.855696 3.469524 25 H 3.473290 3.037311 2.137133 1.109734 2.182673 26 H 3.958072 3.349321 2.165800 1.107043 2.171295 27 H 3.494904 3.905818 3.467118 2.178506 1.104891 28 H 2.805650 3.097331 2.844454 2.172722 1.107209 29 H 2.172672 2.989345 3.266124 2.795157 2.170806 30 H 2.177075 3.457644 3.935355 3.489967 2.177687 21 22 23 24 25 21 C 0.000000 22 H 3.506759 0.000000 23 H 2.178052 2.562149 0.000000 24 H 2.174733 2.463126 1.770374 0.000000 25 H 2.856617 3.980710 4.341755 4.115591 0.000000 26 H 3.482508 4.258491 4.462599 4.899874 1.772484 27 H 2.177950 4.993747 3.936940 4.312537 2.476203 28 H 2.173673 4.075759 2.835817 3.861798 3.089408 29 H 1.107185 3.901926 3.060755 2.385018 2.673993 30 H 1.105202 4.333405 2.390777 2.623850 3.845924 26 27 28 29 30 26 H 0.000000 27 H 2.531520 0.000000 28 H 2.457180 1.771311 0.000000 29 H 3.818220 2.502856 3.087111 0.000000 30 H 4.323962 2.504621 2.508245 1.769428 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7849626 0.6233389 0.5544498 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.2150450141 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_bis_cyclohexane\bis_cyclohexene_IRC_attempt1.chk" B after Tr= -0.000018 0.000285 0.000213 Rot= 1.000000 0.000070 -0.000034 -0.000003 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.668643357698E-01 A.U. after 10 cycles NFock= 9 Conv=0.65D-08 -V/T= 1.0015 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.80D-03 Max=1.00D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.29D-03 Max=2.39D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.12D-04 Max=3.99D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.60D-05 Max=1.22D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.32D-05 Max=1.90D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.16D-06 Max=2.55D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.08D-07 Max=5.43D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 61 RMS=7.83D-08 Max=6.08D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 2 RMS=1.18D-08 Max=8.63D-08 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.66D-09 Max=1.05D-08 NDo= 93 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 0.000933154 -0.000154108 0.000255445 2 6 0.000372450 0.000275386 0.000205098 3 6 -0.000442668 0.000139571 -0.000041409 4 6 -0.000400330 -0.000056738 0.000000230 5 6 -0.000045981 -0.000369073 -0.000155108 6 6 0.000352373 -0.000070987 0.000138139 7 1 -0.000083138 0.000048591 -0.000019516 8 1 0.000026149 0.000075952 0.000027038 9 1 0.000042771 0.000009929 0.000019814 10 1 0.000103994 -0.000065526 0.000014759 11 1 0.000120918 0.000025572 0.000045804 12 1 -0.000031961 0.000008806 -0.000003299 13 1 -0.000052587 -0.000018807 0.000008918 14 1 0.000014511 0.000027366 0.000027830 15 1 -0.000057849 -0.000041634 0.000005071 16 6 -0.000515409 0.000296277 0.000168447 17 6 -0.000240961 -0.000257351 -0.000460256 18 6 0.000019528 -0.000429694 -0.000447075 19 6 0.000334485 -0.000277066 -0.000501978 20 6 -0.000150503 0.000115294 0.000043016 21 6 -0.000208812 0.000586321 0.000620645 22 1 -0.000032357 -0.000032565 -0.000062552 23 1 -0.000104002 0.000040579 0.000023014 24 1 -0.000022157 0.000042755 0.000034824 25 1 0.000086179 -0.000002586 -0.000053740 26 1 0.000025140 -0.000070081 -0.000077671 27 1 0.000013079 0.000020347 0.000013642 28 1 -0.000067581 -0.000006365 0.000005140 29 1 0.000054891 0.000054255 0.000058762 30 1 -0.000043327 0.000085578 0.000106965 ------------------------------------------------------------------- Cartesian Forces: Max 0.000933154 RMS 0.000221220 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt131 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 22 Maximum DWI gradient std dev = 0.011543293 at pt 72 Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17515 NET REACTION COORDINATE UP TO THIS POINT = 8.05806 # OF POINTS ALONG THE PATH = 131 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.835824 -1.560775 -0.527903 2 6 0 2.741684 -0.383480 -1.065881 3 6 0 2.378226 1.060508 -0.606008 4 6 0 1.790005 1.237422 0.847594 5 6 0 0.868914 0.055872 0.918555 6 6 0 1.644384 -1.083356 0.868498 7 1 0 3.280342 1.690520 -0.687872 8 1 0 3.782553 -0.596716 -0.762404 9 1 0 2.718201 -0.414285 -2.168645 10 1 0 0.903690 -1.631946 -1.114170 11 1 0 2.354892 -2.525737 -0.618510 12 1 0 2.597500 1.206692 1.599170 13 1 0 1.295919 2.214283 0.952645 14 1 0 2.461520 -1.252907 1.560075 15 1 0 1.635035 1.470511 -1.315525 16 6 0 -2.667381 -1.180180 0.089213 17 6 0 -1.262205 -1.043034 0.584747 18 6 0 -0.525242 0.085361 0.491179 19 6 0 -1.126734 1.373316 -0.008832 20 6 0 -2.325962 1.114064 -0.933573 21 6 0 -3.327781 0.158461 -0.273718 22 1 0 -0.839761 -1.956725 1.004547 23 1 0 -2.654176 -1.844251 -0.802399 24 1 0 -3.284812 -1.705340 0.846019 25 1 0 -1.443564 1.978595 0.865678 26 1 0 -0.372956 1.979746 -0.547193 27 1 0 -2.820393 2.068433 -1.189482 28 1 0 -1.969313 0.680973 -1.888119 29 1 0 -3.739154 0.627670 0.640870 30 1 0 -4.188120 -0.015120 -0.945363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.579882 0.000000 3 C 2.677952 1.558425 0.000000 4 C 3.118332 2.682239 1.578056 0.000000 5 C 2.375016 2.763745 2.368883 1.499835 0.000000 6 C 1.488124 2.331462 2.703487 2.325436 1.379022 7 H 3.561340 2.175895 1.103372 2.187249 3.326810 8 H 2.184984 1.104978 2.177840 3.150620 3.426483 9 H 2.187479 1.103445 2.175416 3.561936 3.629286 10 H 1.103471 2.222436 3.111558 3.587108 2.642330 11 H 1.099452 2.222389 3.586343 4.077981 3.351926 12 H 3.572599 3.106756 2.220869 1.103566 2.185323 13 H 4.090792 3.593474 2.220807 1.099733 2.200508 14 H 2.201347 2.780294 3.170290 2.675873 2.158898 15 H 3.138368 2.173540 1.106278 2.181154 2.753045 16 C 4.561199 5.588109 5.564365 5.127205 3.836798 17 C 3.332241 4.380720 4.369842 3.819103 2.420886 18 C 3.053346 3.649254 3.253437 2.610487 1.458489 19 C 4.201794 4.378167 3.569203 3.042909 2.564823 20 C 4.963849 5.285942 4.715883 4.486531 3.841534 21 C 5.448229 6.144886 5.786416 5.349133 4.363976 22 H 3.108687 4.425892 4.696064 4.140396 2.641498 23 H 4.507306 5.596301 5.813885 5.654196 4.357099 24 H 5.303723 6.459205 6.467480 5.866312 4.512269 25 H 5.022309 5.179442 4.197001 3.317473 3.007859 26 H 4.173052 3.943965 2.901285 2.678596 2.718814 27 H 5.940471 6.079791 5.327475 5.108428 4.701618 28 H 4.621114 4.899248 4.548511 4.682546 4.040261 29 H 6.102106 6.777660 6.258145 5.566518 4.651704 30 H 6.233075 6.940634 6.662509 6.365652 5.390067 6 7 8 9 10 6 C 0.000000 7 H 3.576735 0.000000 8 H 2.732842 2.342908 0.000000 9 H 3.290133 2.634179 1.773032 0.000000 10 H 2.186447 4.107187 3.079496 2.426327 0.000000 11 H 2.190086 4.317186 2.404173 2.644455 1.774973 12 H 2.585853 2.435349 3.199010 4.103483 4.276573 13 H 3.317067 2.627462 4.126313 4.321424 4.383953 14 H 1.083852 3.793085 2.751295 3.830473 3.118026 15 H 3.360399 1.774652 3.031700 2.335277 3.193845 16 C 4.382691 6.649826 6.532024 5.889737 3.795362 17 C 2.920685 5.452211 5.240572 4.880586 2.815002 18 C 2.493100 4.295249 4.538039 4.224243 2.751024 19 C 3.805791 4.470350 5.343220 4.758554 3.791569 20 C 4.882599 5.641216 6.345867 5.413394 4.243094 21 C 5.250637 6.796029 7.167005 6.361814 4.670895 22 H 2.636714 5.756902 5.132010 5.010724 2.762981 23 H 4.674235 6.908417 6.556632 5.724846 3.577805 24 H 4.968335 7.548903 7.332375 6.840408 4.625071 25 H 4.348675 4.981143 6.049394 5.679197 4.739769 26 H 3.931467 3.667428 4.894152 4.232699 3.872416 27 H 5.839803 6.132976 7.133325 6.148063 5.250455 28 H 4.875511 5.478928 5.998641 4.821936 3.768652 29 H 5.653486 7.222778 7.748830 7.118741 5.453625 30 H 6.200752 7.665078 7.993958 7.025170 5.345012 11 12 13 14 15 11 H 0.000000 12 H 4.348333 0.000000 13 H 5.104679 1.768430 0.000000 14 H 2.525410 2.463666 3.707964 0.000000 15 H 4.119954 3.080810 2.410974 4.045881 0.000000 16 C 5.247344 5.974622 5.289201 5.336136 5.245020 17 C 4.090187 4.581227 4.158059 3.855053 4.280530 18 C 4.042823 3.498077 2.839346 3.442999 3.138409 19 C 5.262703 4.059969 2.738779 4.715303 3.056838 20 C 5.937830 5.537495 4.229223 5.894134 3.995302 21 C 6.294170 6.302019 5.206628 6.234641 5.237974 22 H 3.628208 4.709092 4.686271 3.420881 4.822167 23 H 5.058558 6.531147 5.929176 5.665802 5.445022 24 H 5.884230 6.606721 6.029753 5.808175 6.242051 25 H 6.076190 4.179000 2.750978 5.116099 3.807041 26 H 5.267411 3.745410 2.256029 4.787992 2.209453 27 H 6.943774 6.154084 4.642630 6.818355 4.497136 28 H 5.531153 5.770039 4.591593 5.938199 3.733973 29 H 6.976203 6.434810 5.288336 6.544452 5.780983 30 H 7.015771 7.349293 6.216700 7.212977 6.021067 16 17 18 19 20 16 C 0.000000 17 C 1.496290 0.000000 18 C 2.520304 1.350979 0.000000 19 C 2.983882 2.491874 1.506861 0.000000 20 C 2.534998 2.844283 2.516097 1.536394 0.000000 21 C 1.536166 2.539125 2.905965 2.527973 1.533697 22 H 2.186562 1.090653 2.128987 3.492630 3.923628 23 H 1.111816 2.122194 3.151048 3.649050 2.979355 24 H 1.108950 2.144261 3.308739 3.855671 3.469205 25 H 3.475412 3.040074 2.137264 1.109735 2.182509 26 H 3.956581 3.348021 2.165663 1.107145 2.170928 27 H 3.494562 3.906029 3.467696 2.178441 1.104885 28 H 2.803754 3.096332 2.846253 2.172786 1.107215 29 H 2.172866 2.988257 3.262780 2.793356 2.170843 30 H 2.177237 3.458153 3.935788 3.489546 2.177803 21 22 23 24 25 21 C 0.000000 22 H 3.506881 0.000000 23 H 2.178095 2.563163 0.000000 24 H 2.174721 2.463047 1.770389 0.000000 25 H 2.856814 3.983793 4.343065 4.118490 0.000000 26 H 3.481789 4.256948 4.460050 4.898959 1.772683 27 H 2.178086 4.993853 3.935296 4.312808 2.475361 28 H 2.173648 4.074415 2.832770 3.860122 3.089277 29 H 1.107184 3.901005 3.061142 2.385676 2.673064 30 H 1.105179 4.333992 2.391473 2.623330 3.845433 26 27 28 29 30 26 H 0.000000 27 H 2.531867 0.000000 28 H 2.456267 1.771292 0.000000 29 H 3.817183 2.504018 3.087226 0.000000 30 H 4.323598 2.504288 2.509271 1.769430 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7872463 0.6226974 0.5536869 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.1798895153 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_bis_cyclohexane\bis_cyclohexene_IRC_attempt1.chk" B after Tr= -0.000007 0.000278 0.000221 Rot= 1.000000 0.000067 -0.000033 -0.000002 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.667475809350E-01 A.U. after 10 cycles NFock= 9 Conv=0.81D-08 -V/T= 1.0015 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.80D-03 Max=1.00D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.29D-03 Max=2.39D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.12D-04 Max=3.99D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.61D-05 Max=1.22D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.32D-05 Max=1.89D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.16D-06 Max=2.54D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.09D-07 Max=5.50D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 61 RMS=7.83D-08 Max=6.08D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 2 RMS=1.18D-08 Max=8.47D-08 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.66D-09 Max=1.03D-08 NDo= 93 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 0.000823382 -0.000121627 0.000211381 2 6 0.000370918 0.000242206 0.000211693 3 6 -0.000363226 0.000115561 -0.000024584 4 6 -0.000349582 -0.000057096 0.000003470 5 6 -0.000048641 -0.000322492 -0.000151868 6 6 0.000287992 -0.000067184 0.000107020 7 1 -0.000073070 0.000041330 -0.000015317 8 1 0.000023526 0.000066368 0.000031030 9 1 0.000046637 0.000009177 0.000020728 10 1 0.000093534 -0.000053500 0.000009951 11 1 0.000104221 0.000023285 0.000039254 12 1 -0.000028926 0.000006175 -0.000001451 13 1 -0.000045309 -0.000016913 0.000007815 14 1 0.000009109 0.000022316 0.000023972 15 1 -0.000046867 -0.000038918 0.000005282 16 6 -0.000446252 0.000256018 0.000139863 17 6 -0.000217320 -0.000217718 -0.000398860 18 6 0.000011060 -0.000370859 -0.000414175 19 6 0.000295188 -0.000245616 -0.000495438 20 6 -0.000174093 0.000103815 0.000050319 21 6 -0.000191852 0.000514659 0.000597511 22 1 -0.000029219 -0.000027097 -0.000051756 23 1 -0.000088717 0.000039598 0.000017694 24 1 -0.000018688 0.000032517 0.000027410 25 1 0.000081880 -0.000001363 -0.000056733 26 1 0.000018605 -0.000068244 -0.000076073 27 1 0.000007582 0.000017743 0.000015647 28 1 -0.000068167 -0.000003409 0.000006783 29 1 0.000053961 0.000044076 0.000054388 30 1 -0.000037665 0.000077189 0.000105044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823382 RMS 0.000198264 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt132 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 11 Maximum DWI gradient std dev = 0.013261766 at pt 72 Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17514 NET REACTION COORDINATE UP TO THIS POINT = 8.23320 # OF POINTS ALONG THE PATH = 132 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.845778 -1.562160 -0.525469 2 6 0 2.746451 -0.380613 -1.063171 3 6 0 2.373966 1.061891 -0.606117 4 6 0 1.785806 1.236715 0.847686 5 6 0 0.868147 0.052099 0.916646 6 6 0 1.647733 -1.084269 0.869781 7 1 0 3.271699 1.697831 -0.689900 8 1 0 3.787790 -0.587638 -0.757056 9 1 0 2.725534 -0.413163 -2.165934 10 1 0 0.915548 -1.639549 -1.113938 11 1 0 2.370699 -2.524239 -0.613243 12 1 0 2.593410 1.207477 1.599165 13 1 0 1.289276 2.212175 0.953741 14 1 0 2.463335 -1.250021 1.564166 15 1 0 1.627304 1.465643 -1.315697 16 6 0 -2.672790 -1.177152 0.090890 17 6 0 -1.264682 -1.045606 0.580042 18 6 0 -0.525131 0.080884 0.486016 19 6 0 -1.123042 1.370262 -0.015156 20 6 0 -2.328390 1.115373 -0.932946 21 6 0 -3.330130 0.164634 -0.266151 22 1 0 -0.843530 -1.960860 0.997585 23 1 0 -2.666821 -1.839710 -0.801835 24 1 0 -3.288111 -1.701232 0.850182 25 1 0 -1.431936 1.980081 0.859042 26 1 0 -0.368686 1.970700 -0.559620 27 1 0 -2.820146 2.071614 -1.186999 28 1 0 -1.979126 0.679804 -1.889101 29 1 0 -3.732308 0.635292 0.651776 30 1 0 -4.196316 -0.004544 -0.931333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.579996 0.000000 3 C 2.677897 1.558353 0.000000 4 C 3.118149 2.681411 1.577986 0.000000 5 C 2.375140 2.763139 2.367694 1.500056 0.000000 6 C 1.488061 2.332084 2.704014 2.325192 1.378870 7 H 3.561998 2.176039 1.103342 2.187390 3.326632 8 H 2.185118 1.104967 2.177757 3.148237 3.425617 9 H 2.187531 1.103442 2.175411 3.561894 3.628863 10 H 1.103454 2.222544 3.111694 3.588622 2.643329 11 H 1.099474 2.222331 3.586139 4.076909 3.351976 12 H 3.569862 3.103786 2.220951 1.103540 2.185695 13 H 4.091865 3.593584 2.221005 1.099688 2.201058 14 H 2.201223 2.781892 3.172232 2.675116 2.158570 15 H 3.136842 2.173688 1.106355 2.181228 2.749141 16 C 4.576634 5.597723 5.564969 5.126263 3.838120 17 C 3.341249 4.385380 4.369013 3.819175 2.422234 18 C 3.056780 3.649138 3.249599 2.609058 1.458594 19 C 4.203975 4.374572 3.559970 3.037060 2.563327 20 C 4.975831 5.292348 4.714003 4.484639 3.843097 21 C 5.462516 6.152835 5.784233 5.344417 4.363164 22 H 3.116253 4.430786 4.696932 4.142507 2.643558 23 H 4.529565 5.612556 5.819547 5.657844 4.362123 24 H 5.316819 6.466907 6.466434 5.863119 4.511437 25 H 5.020732 5.169787 4.180269 3.302512 3.001802 26 H 4.169666 3.935266 2.889677 2.676019 2.718482 27 H 5.950864 6.084058 5.323134 5.104096 4.701837 28 H 4.638511 4.913017 4.554278 4.687736 4.046380 29 H 6.109807 6.778454 6.249069 5.554249 4.644832 30 H 6.252823 6.954195 6.664207 6.363287 5.391384 6 7 8 9 10 6 C 0.000000 7 H 3.579099 0.000000 8 H 2.733694 2.343977 0.000000 9 H 3.290533 2.633109 1.773068 0.000000 10 H 2.186223 4.107232 3.079554 2.426266 0.000000 11 H 2.189876 4.317818 2.404008 2.644504 1.775060 12 H 2.584261 2.437282 3.193862 4.101207 4.275711 13 H 3.316939 2.626044 4.124118 4.322916 4.387567 14 H 1.083905 3.797907 2.753362 3.831805 3.117630 15 H 3.358390 1.774702 3.032448 2.336433 3.192102 16 C 4.391153 6.649219 6.542602 5.900748 3.813344 17 C 2.927047 5.451417 5.246431 4.884894 2.824135 18 C 2.495235 4.291062 4.537999 4.224185 2.755956 19 C 3.805921 4.458287 5.338545 4.755837 3.797648 20 C 4.888538 5.635541 6.351287 5.422068 4.259752 21 C 5.256351 6.790758 7.174377 6.372918 4.690373 22 H 2.644076 5.759231 5.139420 5.014124 2.766971 23 H 4.688323 6.913230 6.575082 5.742238 3.601506 24 H 4.974292 7.546958 7.341095 6.849817 4.640293 25 H 4.344504 4.960147 6.037424 5.671212 4.743949 26 H 3.929627 3.652921 4.884707 4.223415 3.871746 27 H 5.843961 6.123512 7.135916 6.155241 5.266259 28 H 4.886460 5.481389 6.012093 4.837875 3.789382 29 H 5.652368 7.210076 7.748048 7.123375 5.467652 30 H 6.209890 7.663395 8.007267 7.042955 5.370079 11 12 13 14 15 11 H 0.000000 12 H 4.343968 0.000000 13 H 5.104756 1.768264 0.000000 14 H 2.524544 2.461187 3.706459 0.000000 15 H 4.118887 3.081628 2.412866 4.045663 0.000000 16 C 5.267564 5.974464 5.284886 5.343747 5.239624 17 C 4.101985 4.582561 4.156380 3.861139 4.273614 18 C 4.047329 3.497659 2.837824 3.444509 3.129969 19 C 5.266031 4.055188 2.732555 4.714047 3.043831 20 C 5.952347 5.535719 4.224934 5.898414 3.989574 21 C 6.312683 6.297242 5.198026 6.238232 5.231665 22 H 3.639153 4.713048 4.686684 3.429528 4.816349 23 H 5.087314 6.536068 5.928788 5.680158 5.443246 24 H 5.902634 6.604078 6.023118 5.813130 6.235497 25 H 6.075900 4.165106 2.732733 5.109197 3.788546 26 H 5.264179 3.743911 2.257744 4.785797 2.193333 27 H 6.956719 6.149474 4.635717 6.820362 4.490387 28 H 5.551098 5.775338 4.594819 5.948507 3.735328 29 H 6.987819 6.421811 5.272007 6.540096 5.769391 30 H 7.041004 7.346618 6.209595 7.220089 6.018616 16 17 18 19 20 16 C 0.000000 17 C 1.496444 0.000000 18 C 2.520162 1.350835 0.000000 19 C 2.983670 2.492136 1.507040 0.000000 20 C 2.534270 2.844370 2.517015 1.536284 0.000000 21 C 1.536218 2.539055 2.905303 2.527404 1.533624 22 H 2.186890 1.090597 2.128802 3.492871 3.923643 23 H 1.111744 2.122777 3.151837 3.647745 2.977288 24 H 1.108965 2.144081 3.307961 3.856217 3.468988 25 H 3.478203 3.043123 2.137380 1.109737 2.182331 26 H 3.954875 3.346601 2.165464 1.107258 2.170575 27 H 3.494166 3.906272 3.468296 2.178364 1.104881 28 H 2.801753 3.095826 2.848506 2.172851 1.107221 29 H 2.173045 2.986594 3.258962 2.791639 2.170901 30 H 2.177402 3.458691 3.936213 3.489196 2.177927 21 22 23 24 25 21 C 0.000000 22 H 3.506841 0.000000 23 H 2.178149 2.564562 0.000000 24 H 2.174723 2.462744 1.770406 0.000000 25 H 2.857454 3.987033 4.344451 4.122806 0.000000 26 H 3.481113 4.255294 4.456380 4.898333 1.772904 27 H 2.178214 4.994023 3.933232 4.313173 2.474224 28 H 2.173609 4.073775 2.828962 3.858295 3.089082 29 H 1.107184 3.899311 3.061680 2.386633 2.672664 30 H 1.105155 4.334636 2.392480 2.622477 3.845254 26 27 28 29 30 26 H 0.000000 27 H 2.532478 0.000000 28 H 2.455087 1.771270 0.000000 29 H 3.816379 2.505225 3.087343 0.000000 30 H 4.323253 2.503925 2.510295 1.769443 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7897106 0.6220146 0.5528874 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.1427923328 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_bis_cyclohexane\bis_cyclohexene_IRC_attempt1.chk" B after Tr= 0.000005 0.000269 0.000228 Rot= 1.000000 0.000065 -0.000032 -0.000001 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.666429043656E-01 A.U. after 11 cycles NFock= 10 Conv=0.87D-08 -V/T= 1.0015 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.80D-03 Max=1.00D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.29D-03 Max=2.38D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.12D-04 Max=3.98D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.62D-05 Max=1.22D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.32D-05 Max=1.89D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.16D-06 Max=2.53D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.09D-07 Max=5.57D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 60 RMS=7.83D-08 Max=6.09D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 2 RMS=1.18D-08 Max=8.32D-08 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.65D-09 Max=1.01D-08 NDo= 93 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 0.000718787 -0.000092684 0.000171029 2 6 0.000365198 0.000211050 0.000214406 3 6 -0.000285775 0.000094514 -0.000007123 4 6 -0.000302776 -0.000055808 0.000006578 5 6 -0.000050725 -0.000278313 -0.000148146 6 6 0.000229768 -0.000062876 0.000078610 7 1 -0.000062519 0.000034524 -0.000010851 8 1 0.000020953 0.000057133 0.000033706 9 1 0.000049067 0.000008697 0.000021562 10 1 0.000083203 -0.000042570 0.000005670 11 1 0.000088695 0.000020693 0.000033144 12 1 -0.000026277 0.000004052 0.000000428 13 1 -0.000038776 -0.000015003 0.000006526 14 1 0.000004463 0.000017776 0.000020305 15 1 -0.000036225 -0.000035378 0.000005225 16 6 -0.000383698 0.000218372 0.000114531 17 6 -0.000194340 -0.000181560 -0.000342014 18 6 0.000003381 -0.000316305 -0.000382511 19 6 0.000257843 -0.000216202 -0.000487074 20 6 -0.000193142 0.000092319 0.000056404 21 6 -0.000175792 0.000447326 0.000572787 22 1 -0.000026052 -0.000022160 -0.000041901 23 1 -0.000074883 0.000038284 0.000013047 24 1 -0.000015695 0.000023455 0.000020796 25 1 0.000077638 -0.000000831 -0.000059924 26 1 0.000011909 -0.000066715 -0.000073642 27 1 0.000002874 0.000015189 0.000017287 28 1 -0.000068281 -0.000000701 0.000008745 29 1 0.000052949 0.000034537 0.000049409 30 1 -0.000031772 0.000069188 0.000102991 ------------------------------------------------------------------- Cartesian Forces: Max 0.000718787 RMS 0.000177187 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt133 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 76 Maximum DWI gradient std dev = 0.015526570 at pt 72 Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17512 NET REACTION COORDINATE UP TO THIS POINT = 8.40832 # OF POINTS ALONG THE PATH = 133 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.855434 -1.563325 -0.523318 2 6 0 2.751660 -0.377856 -1.060124 3 6 0 2.370300 1.063161 -0.605985 4 6 0 1.781759 1.235955 0.847831 5 6 0 0.867278 0.048494 0.914568 6 6 0 1.650676 -1.085212 0.870830 7 1 0 3.263765 1.704818 -0.691371 8 1 0 3.793167 -0.579034 -0.750729 9 1 0 2.734022 -0.412032 -2.162891 10 1 0 0.927269 -1.646262 -1.114255 11 1 0 2.385694 -2.522739 -0.608365 12 1 0 2.589237 1.208039 1.599462 13 1 0 1.282942 2.210102 0.954746 14 1 0 2.464575 -1.247507 1.568103 15 1 0 1.620523 1.460814 -1.315847 16 6 0 -2.677954 -1.174315 0.092430 17 6 0 -1.267145 -1.048002 0.575568 18 6 0 -0.525109 0.076622 0.480697 19 6 0 -1.119427 1.367235 -0.022074 20 6 0 -2.331363 1.116669 -0.932182 21 6 0 -3.332520 0.170592 -0.258072 22 1 0 -0.847293 -1.964586 0.991356 23 1 0 -2.678696 -1.834778 -0.801782 24 1 0 -3.291157 -1.698035 0.853692 25 1 0 -1.419779 1.982097 0.851573 26 1 0 -0.364631 1.961140 -0.573301 27 1 0 -2.820679 2.074753 -1.183989 28 1 0 -1.990009 0.678826 -1.890160 29 1 0 -3.724982 0.642414 0.663456 30 1 0 -4.204836 0.005909 -0.916294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.580101 0.000000 3 C 2.677751 1.558271 0.000000 4 C 3.117924 2.680558 1.577917 0.000000 5 C 2.375274 2.762622 2.366581 1.500265 0.000000 6 C 1.488007 2.332617 2.704505 2.324979 1.378736 7 H 3.562639 2.176181 1.103311 2.187537 3.326500 8 H 2.185258 1.104959 2.177683 3.145686 3.424592 9 H 2.187600 1.103437 2.175418 3.561897 3.628715 10 H 1.103438 2.222653 3.111534 3.589862 2.644223 11 H 1.099493 2.222283 3.585934 4.075908 3.352036 12 H 3.567229 3.100782 2.221019 1.103517 2.186040 13 H 4.092820 3.593656 2.221194 1.099642 2.201578 14 H 2.201099 2.783216 3.174072 2.674437 2.158259 15 H 3.135076 2.173839 1.106434 2.181298 2.745320 16 C 4.591523 5.607445 5.565874 5.125337 3.839250 17 C 3.350165 4.390374 4.368533 3.819215 2.423424 18 C 3.060140 3.649369 3.246156 2.607773 1.458690 19 C 4.205856 4.371293 3.551282 3.031641 2.561908 20 C 4.987866 5.299727 4.713269 4.483353 3.844839 21 C 5.476467 6.161277 5.782722 5.339839 4.362144 22 H 3.124097 4.436074 4.698048 4.144392 2.645400 23 H 4.550776 5.628333 5.824839 5.660944 4.366521 24 H 5.329324 6.474658 6.465829 5.860274 4.510726 25 H 5.018701 5.159930 4.163366 3.287338 2.995567 26 H 4.165699 3.926726 2.878764 2.674416 2.718377 27 H 5.961386 6.089466 5.320119 5.100422 4.702201 28 H 4.656493 4.928384 4.561701 4.693956 4.053135 29 H 6.116761 6.779276 6.240270 5.541705 4.637311 30 H 6.272464 6.968559 6.666820 6.361170 5.392607 6 7 8 9 10 6 C 0.000000 7 H 3.581452 0.000000 8 H 2.734216 2.345158 0.000000 9 H 3.290938 2.631929 1.773098 0.000000 10 H 2.186014 4.107040 3.079691 2.426379 0.000000 11 H 2.189692 4.318580 2.404004 2.644423 1.775145 12 H 2.582790 2.439200 3.188491 4.098889 4.274744 13 H 3.316831 2.624628 4.121790 4.324451 4.390764 14 H 1.083956 3.802650 2.754813 3.832876 3.117268 15 H 3.356295 1.774754 3.033268 2.337716 3.189853 16 C 4.398964 6.648893 6.552914 5.912448 3.830987 17 C 2.932958 5.450899 5.252214 4.890088 2.833526 18 C 2.497219 4.287228 4.538039 4.224840 2.760725 19 C 3.805948 4.446829 5.334086 4.753731 3.803023 20 C 4.894463 5.631107 6.357531 5.432283 4.276169 21 C 5.261531 6.786205 7.181926 6.385195 4.709545 22 H 2.650976 5.761675 5.146696 5.018518 2.772003 23 H 4.701376 6.917642 6.592762 5.759718 3.624385 24 H 4.979714 7.545437 7.349420 6.859764 4.655171 25 H 4.340098 4.938942 6.025078 5.663295 4.747431 26 H 3.927752 3.639354 4.875577 4.214309 3.869753 27 H 5.848134 6.115552 7.139555 6.164175 5.281849 28 H 4.897906 5.485608 6.027075 4.856009 3.810325 29 H 5.650256 7.197697 7.746897 7.128733 5.481034 30 H 6.218632 7.662695 8.021074 7.062325 5.395124 11 12 13 14 15 11 H 0.000000 12 H 4.339889 0.000000 13 H 5.104818 1.768105 0.000000 14 H 2.523777 2.458908 3.705067 0.000000 15 H 4.117610 3.082423 2.414744 4.045317 0.000000 16 C 5.286766 5.974116 5.280774 5.350568 5.234889 17 C 4.113366 4.583641 4.154752 3.866608 4.267346 18 C 4.051606 3.497269 2.836460 3.445864 3.122066 19 C 5.268919 4.050791 2.726899 4.712813 3.031490 20 C 5.966639 5.534427 4.221291 5.902692 3.985353 21 C 6.330459 6.292372 5.189704 6.241172 5.226490 22 H 3.650048 4.716470 4.686925 3.437341 4.811099 23 H 5.114563 6.540324 5.927987 5.693371 5.441368 24 H 5.919830 6.601551 6.017153 5.817371 6.229754 25 H 6.075080 4.150990 2.714284 5.102152 3.769998 26 H 5.260294 3.743447 2.260842 4.783872 2.177738 27 H 6.969548 6.145403 4.629494 6.822413 4.485374 28 H 5.571337 5.781611 4.598968 5.959334 3.738621 29 H 6.998292 6.408230 5.255645 6.534585 5.758633 30 H 7.065690 7.343949 6.202820 7.226640 6.017575 16 17 18 19 20 16 C 0.000000 17 C 1.496583 0.000000 18 C 2.519988 1.350703 0.000000 19 C 2.983554 2.492462 1.507207 0.000000 20 C 2.533488 2.844587 2.518031 1.536187 0.000000 21 C 1.536256 2.538839 2.904509 2.526941 1.533558 22 H 2.187217 1.090542 2.128640 3.493155 3.923850 23 H 1.111677 2.123343 3.152165 3.645841 2.974675 24 H 1.108973 2.143949 3.307500 3.857364 3.468877 25 H 3.481700 3.046469 2.137479 1.109741 2.182139 26 H 3.952941 3.345052 2.165196 1.107380 2.170245 27 H 3.493716 3.906547 3.468911 2.178276 1.104880 28 H 2.799653 3.095849 2.851236 2.172916 1.107227 29 H 2.173210 2.984325 3.254645 2.790025 2.170980 30 H 2.177572 3.459251 3.936620 3.488924 2.178060 21 22 23 24 25 21 C 0.000000 22 H 3.506624 0.000000 23 H 2.178214 2.566365 0.000000 24 H 2.174741 2.462208 1.770424 0.000000 25 H 2.858573 3.990437 4.345916 4.128611 0.000000 26 H 3.480488 4.253521 4.451528 4.898002 1.773145 27 H 2.178332 4.994260 3.930735 4.313632 2.472775 28 H 2.173556 4.073888 2.824369 3.856316 3.088815 29 H 1.107184 3.896802 3.062371 2.387906 2.672845 30 H 1.105130 4.335329 2.393814 2.621276 3.845415 26 27 28 29 30 26 H 0.000000 27 H 2.533381 0.000000 28 H 2.453631 1.771243 0.000000 29 H 3.815831 2.506474 3.087460 0.000000 30 H 4.322933 2.503531 2.511313 1.769465 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7923538 0.6212883 0.5520505 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.1033346146 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_bis_cyclohexane\bis_cyclohexene_IRC_attempt1.chk" B after Tr= 0.000019 0.000259 0.000236 Rot= 1.000000 0.000061 -0.000031 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.665492120096E-01 A.U. after 12 cycles NFock= 11 Conv=0.59D-08 -V/T= 1.0015 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.80D-03 Max=9.99D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.29D-03 Max=2.38D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.12D-04 Max=3.97D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.63D-05 Max=1.22D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.31D-05 Max=1.88D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.16D-06 Max=2.53D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.10D-07 Max=5.63D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 60 RMS=7.84D-08 Max=6.09D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 2 RMS=1.18D-08 Max=8.19D-08 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.65D-09 Max=9.93D-09 NDo= 93 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 0.000620948 -0.000067462 0.000134843 2 6 0.000355303 0.000182083 0.000213248 3 6 -0.000212211 0.000076568 0.000010456 4 6 -0.000260341 -0.000053160 0.000009528 5 6 -0.000052068 -0.000237146 -0.000144023 6 6 0.000178209 -0.000058219 0.000053349 7 1 -0.000051707 0.000028375 -0.000006274 8 1 0.000018481 0.000048376 0.000035078 9 1 0.000050065 0.000008410 0.000022273 10 1 0.000073228 -0.000032871 0.000001988 11 1 0.000074558 0.000017914 0.000027553 12 1 -0.000024025 0.000002395 0.000002251 13 1 -0.000033004 -0.000013121 0.000005120 14 1 0.000000590 0.000013805 0.000016881 15 1 -0.000026260 -0.000031137 0.000004889 16 6 -0.000328167 0.000183954 0.000092839 17 6 -0.000172336 -0.000149193 -0.000290391 18 6 -0.000003418 -0.000266615 -0.000352336 19 6 0.000222743 -0.000189087 -0.000476478 20 6 -0.000207157 0.000080991 0.000061174 21 6 -0.000160564 0.000385099 0.000546297 22 1 -0.000022925 -0.000017779 -0.000033129 23 1 -0.000062642 0.000036705 0.000009227 24 1 -0.000013103 0.000015749 0.000015024 25 1 0.000073417 -0.000001035 -0.000063211 26 1 0.000005102 -0.000065442 -0.000070286 27 1 -0.000000961 0.000012698 0.000018540 28 1 -0.000067860 0.000001732 0.000010999 29 1 0.000051809 0.000025777 0.000043862 30 1 -0.000025705 0.000061634 0.000100708 ------------------------------------------------------------------- Cartesian Forces: Max 0.000620948 RMS 0.000158173 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt134 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 75 Maximum DWI gradient std dev = 0.018479071 at pt 72 Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17511 NET REACTION COORDINATE UP TO THIS POINT = 8.58343 # OF POINTS ALONG THE PATH = 134 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.864708 -1.564261 -0.521474 2 6 0 2.757283 -0.375229 -1.056760 3 6 0 2.367349 1.064323 -0.605564 4 6 0 1.777884 1.235161 0.848037 5 6 0 0.866305 0.045090 0.912315 6 6 0 1.653182 -1.086174 0.871623 7 1 0 3.256764 1.711373 -0.692122 8 1 0 3.798657 -0.571022 -0.743508 9 1 0 2.743573 -0.410860 -2.159529 10 1 0 0.938746 -1.652016 -1.115137 11 1 0 2.399740 -2.521267 -0.603923 12 1 0 2.584952 1.208405 1.600122 13 1 0 1.276935 2.208089 0.955614 14 1 0 2.465225 -1.245378 1.571844 15 1 0 1.614928 1.456179 -1.315972 16 6 0 -2.682854 -1.171695 0.093839 17 6 0 -1.269576 -1.050209 0.571355 18 6 0 -0.525180 0.072606 0.475233 19 6 0 -1.115917 1.364240 -0.029595 20 6 0 -2.334895 1.117934 -0.931281 21 6 0 -3.334942 0.176288 -0.249497 22 1 0 -0.851011 -1.967873 0.985913 23 1 0 -2.689751 -1.829496 -0.802230 24 1 0 -3.293946 -1.695780 0.856546 25 1 0 -1.407134 1.984647 0.843232 26 1 0 -0.360846 1.951068 -0.588237 27 1 0 -2.822020 2.077824 -1.180449 28 1 0 -2.001965 0.678035 -1.891287 29 1 0 -3.717190 0.648983 0.675869 30 1 0 -4.213644 0.016165 -0.900265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.580195 0.000000 3 C 2.677531 1.558184 0.000000 4 C 3.117669 2.679707 1.577849 0.000000 5 C 2.375410 2.762195 2.365570 1.500458 0.000000 6 C 1.487962 2.333054 2.704950 2.324802 1.378619 7 H 3.563245 2.176315 1.103279 2.187682 3.326411 8 H 2.185402 1.104953 2.177619 3.143061 3.423453 9 H 2.187684 1.103430 2.175435 3.561937 3.628809 10 H 1.103423 2.222762 3.111121 3.590821 2.644991 11 H 1.099508 2.222246 3.585737 4.075002 3.352102 12 H 3.564772 3.097840 2.221072 1.103498 2.186350 13 H 4.093640 3.593690 2.221368 1.099596 2.202057 14 H 2.200975 2.784244 3.175753 2.673838 2.157969 15 H 3.133157 2.173987 1.106512 2.181361 2.741691 16 C 4.605761 5.617234 5.567179 5.124446 3.840182 17 C 3.358908 4.395673 4.368478 3.819225 2.424443 18 C 3.063385 3.649948 3.243200 2.606649 1.458777 19 C 4.207397 4.368352 3.543280 3.026712 2.560577 20 C 4.999878 5.308065 4.713816 4.482707 3.846755 21 C 5.489977 6.170174 5.781999 5.335428 4.360906 22 H 3.132132 4.441712 4.699452 4.146025 2.647001 23 H 4.570806 5.643567 5.829848 5.663503 4.370272 24 H 5.341156 6.482435 6.465770 5.857810 4.510147 25 H 5.016186 5.149888 4.146411 3.272016 2.989177 26 H 4.161140 3.918405 2.868739 2.673868 2.718513 27 H 5.971972 6.096014 5.318574 5.097446 4.702703 28 H 4.674980 4.945325 4.570909 4.701228 4.060515 29 H 6.122881 6.780104 6.231869 5.528932 4.629150 30 H 6.291867 6.983659 6.670453 6.359317 5.393715 6 7 8 9 10 6 C 0.000000 7 H 3.583719 0.000000 8 H 2.734427 2.346404 0.000000 9 H 3.291335 2.630688 1.773124 0.000000 10 H 2.185820 4.106645 3.079894 2.426649 0.000000 11 H 2.189538 4.319434 2.404144 2.644230 1.775230 12 H 2.581472 2.441043 3.183087 4.096603 4.273714 13 H 3.316744 2.623258 4.119411 4.325972 4.393494 14 H 1.084006 3.807158 2.755659 3.833673 3.116947 15 H 3.354191 1.774806 3.034127 2.339073 3.187230 16 C 4.406072 6.648975 6.562921 5.924749 3.848157 17 C 2.938361 5.450730 5.257895 4.896106 2.843081 18 C 2.499032 4.283850 4.538188 4.226164 2.765263 19 C 3.805868 4.436190 5.329910 4.752185 3.807603 20 C 4.900338 5.628145 6.364612 5.443954 4.292220 21 C 5.266128 6.782551 7.189628 6.398540 4.728259 22 H 2.657336 5.764240 5.153785 5.023856 2.778022 23 H 4.713319 6.921771 6.609587 5.777179 3.646285 24 H 4.984568 7.544459 7.357327 6.870179 4.669596 25 H 4.335468 4.917716 6.012441 5.655387 4.750124 26 H 3.925856 3.627030 4.866879 4.205363 3.866365 27 H 5.852292 6.109367 7.144275 6.174785 5.297106 28 H 4.909807 5.491813 6.043571 4.876246 3.831361 29 H 5.647122 7.185827 7.745386 7.134719 5.493636 30 H 6.226908 7.663161 8.035317 7.083146 5.419973 11 12 13 14 15 11 H 0.000000 12 H 4.336193 0.000000 13 H 5.104866 1.767956 0.000000 14 H 2.523122 2.456865 3.703810 0.000000 15 H 4.116190 3.083171 2.416549 4.044861 0.000000 16 C 5.304806 5.973570 5.276886 5.356551 5.231082 17 C 4.124217 4.584439 4.153177 3.871409 4.261965 18 C 4.055603 3.496904 2.835255 3.447051 3.114924 19 C 5.271324 4.046813 2.721849 4.711613 3.020055 20 C 5.980611 5.533632 4.218309 5.906948 3.982901 21 C 6.347361 6.287409 5.181691 6.243425 5.222711 22 H 3.660765 4.719304 4.686975 3.444232 4.806627 23 H 5.140115 6.543900 5.926779 5.705365 5.439656 24 H 5.935693 6.599139 6.011902 5.820873 6.225088 25 H 6.073698 4.136688 2.695697 5.095008 3.751573 26 H 5.255746 3.744088 2.265362 4.782249 2.162914 27 H 6.982177 6.141890 4.623978 6.824497 4.482334 28 H 5.591765 5.788872 4.604030 5.970643 3.744117 29 H 7.007509 6.394075 5.239309 6.527912 5.748955 30 H 7.089656 7.341272 6.196392 7.232572 6.018197 16 17 18 19 20 16 C 0.000000 17 C 1.496708 0.000000 18 C 2.519782 1.350584 0.000000 19 C 2.983537 2.492852 1.507361 0.000000 20 C 2.532657 2.844937 2.519139 1.536103 0.000000 21 C 1.536280 2.538470 2.903575 2.526591 1.533501 22 H 2.187543 1.090488 2.128501 3.493481 3.924252 23 H 1.111615 2.123892 3.152026 3.643332 2.971519 24 H 1.108972 2.143868 3.307363 3.859116 3.468875 25 H 3.485907 3.050113 2.137560 1.109748 2.181933 26 H 3.950772 3.343368 2.164854 1.107511 2.169945 27 H 3.493215 3.906852 3.469532 2.178177 1.104882 28 H 2.797469 3.096421 2.854444 2.172983 1.107233 29 H 2.173357 2.981441 3.249830 2.788529 2.171080 30 H 2.177745 3.459820 3.936997 3.488736 2.178200 21 22 23 24 25 21 C 0.000000 22 H 3.506220 0.000000 23 H 2.178292 2.568573 0.000000 24 H 2.174775 2.461443 1.770443 0.000000 25 H 2.860186 3.994001 4.347452 4.135913 0.000000 26 H 3.479920 4.251625 4.445476 4.897956 1.773401 27 H 2.178440 4.994564 3.927811 4.314180 2.471006 28 H 2.173489 4.074777 2.819008 3.854192 3.088471 29 H 1.107184 3.893462 3.063212 2.389496 2.673644 30 H 1.105104 4.336055 2.395481 2.619730 3.845933 26 27 28 29 30 26 H 0.000000 27 H 2.534593 0.000000 28 H 2.451902 1.771212 0.000000 29 H 3.815552 2.507755 3.087577 0.000000 30 H 4.322645 2.503109 2.512313 1.769498 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7951658 0.6205179 0.5511771 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.0611434279 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_bis_cyclohexane\bis_cyclohexene_IRC_attempt1.chk" B after Tr= 0.000033 0.000246 0.000243 Rot= 1.000000 0.000058 -0.000030 0.000002 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.664653502353E-01 A.U. after 12 cycles NFock= 11 Conv=0.66D-08 -V/T= 1.0015 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.80D-03 Max=9.97D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.29D-03 Max=2.37D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.12D-04 Max=3.96D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.64D-05 Max=1.22D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.31D-05 Max=1.88D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.16D-06 Max=2.52D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.11D-07 Max=5.68D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 61 RMS=7.84D-08 Max=6.09D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 2 RMS=1.17D-08 Max=8.07D-08 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.65D-09 Max=9.79D-09 NDo= 93 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 0.000531335 -0.000046096 0.000103161 2 6 0.000341480 0.000155512 0.000208432 3 6 -0.000144592 0.000061770 0.000027476 4 6 -0.000222545 -0.000049529 0.000012230 5 6 -0.000052655 -0.000199587 -0.000139457 6 6 0.000133769 -0.000053298 0.000031503 7 1 -0.000040988 0.000023026 -0.000001788 8 1 0.000016178 0.000040236 0.000035247 9 1 0.000049713 0.000008215 0.000022782 10 1 0.000063856 -0.000024502 -0.000001033 11 1 0.000061981 0.000015099 0.000022541 12 1 -0.000022157 0.000001153 0.000003906 13 1 -0.000027997 -0.000011323 0.000003670 14 1 -0.000002524 0.000010420 0.000013755 15 1 -0.000017272 -0.000026411 0.000004318 16 6 -0.000279864 0.000153278 0.000075060 17 6 -0.000151631 -0.000120859 -0.000244530 18 6 -0.000009221 -0.000222260 -0.000323768 19 6 0.000190176 -0.000164486 -0.000463214 20 6 -0.000215769 0.000070056 0.000064544 21 6 -0.000146091 0.000328669 0.000517861 22 1 -0.000019923 -0.000013954 -0.000025547 23 1 -0.000052087 0.000034926 0.000006344 24 1 -0.000010829 0.000009527 0.000010129 25 1 0.000069171 -0.000001955 -0.000066405 26 1 -0.000001685 -0.000064314 -0.000065984 27 1 -0.000003876 0.000010294 0.000019384 28 1 -0.000066839 0.000003862 0.000013465 29 1 0.000050475 0.000017949 0.000037864 30 1 -0.000019590 0.000054583 0.000098055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000531335 RMS 0.000141299 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt135 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 37 Maximum DWI gradient std dev = 0.022223464 at pt 96 Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17510 NET REACTION COORDINATE UP TO THIS POINT = 8.75854 # OF POINTS ALONG THE PATH = 135 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.873525 -1.564966 -0.519955 2 6 0 2.763269 -0.372750 -1.053112 3 6 0 2.365213 1.065387 -0.604811 4 6 0 1.774196 1.234350 0.848308 5 6 0 0.865233 0.041920 0.909887 6 6 0 1.655237 -1.087142 0.872147 7 1 0 3.250896 1.717397 -0.692010 8 1 0 3.804225 -0.563705 -0.735527 9 1 0 2.754036 -0.409617 -2.155879 10 1 0 0.949874 -1.656778 -1.116575 11 1 0 2.412728 -2.519849 -0.599957 12 1 0 2.580531 1.208603 1.601193 13 1 0 1.271264 2.206159 0.956301 14 1 0 2.465291 -1.243638 1.575350 15 1 0 1.610719 1.451896 -1.316067 16 6 0 -2.687476 -1.169312 0.095135 17 6 0 -1.271957 -1.052217 0.567422 18 6 0 -0.525348 0.068857 0.469641 19 6 0 -1.112545 1.361282 -0.037700 20 6 0 -2.338972 1.119150 -0.930251 21 6 0 -3.337383 0.181680 -0.240468 22 1 0 -0.854643 -1.970704 0.981280 23 1 0 -2.699970 -1.823927 -0.803133 24 1 0 -3.296478 -1.694448 0.858778 25 1 0 -1.394074 1.987707 0.834016 26 1 0 -0.357384 1.940513 -0.604365 27 1 0 -2.824162 2.080801 -1.176403 28 1 0 -2.014943 0.677420 -1.892467 29 1 0 -3.708975 0.654965 0.688928 30 1 0 -4.222674 0.026147 -0.883322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.580279 0.000000 3 C 2.677258 1.558094 0.000000 4 C 3.117400 2.678887 1.577785 0.000000 5 C 2.375539 2.761858 2.364685 1.500632 0.000000 6 C 1.487923 2.333391 2.705338 2.324661 1.378518 7 H 3.563799 2.176440 1.103249 2.187820 3.326363 8 H 2.185543 1.104949 2.177563 3.140471 3.422257 9 H 2.187779 1.103422 2.175461 3.562002 3.629103 10 H 1.103411 2.222872 3.110509 3.591503 2.645617 11 H 1.099519 2.222221 3.585554 4.074212 3.352168 12 H 3.562557 3.095061 2.221109 1.103483 2.186619 13 H 4.094318 3.593688 2.221522 1.099553 2.202487 14 H 2.200851 2.784969 3.177218 2.673318 2.157704 15 H 3.131184 2.174131 1.106587 2.181414 2.738367 16 C 4.619264 5.627042 5.568973 5.123609 3.840917 17 C 3.367396 4.401234 4.368911 3.819206 2.425283 18 C 3.066475 3.650863 3.240812 2.605699 1.458855 19 C 4.208576 4.365760 3.536095 3.022316 2.559344 20 C 5.011781 5.317304 4.715735 4.482711 3.848826 21 C 5.502949 6.179461 5.782152 5.331208 4.359452 22 H 3.140260 4.447640 4.701171 4.147391 2.648344 23 H 4.589564 5.658214 5.834684 5.665551 4.373384 24 H 5.352252 6.490204 6.466337 5.855741 4.509703 25 H 5.013175 5.139700 4.129545 3.256637 2.982669 26 H 4.156015 3.910375 2.859787 2.674426 2.718898 27 H 5.982542 6.103647 5.318590 5.095177 4.703326 28 H 4.693854 4.963737 4.581958 4.709521 4.068472 29 H 6.128115 6.780917 6.223983 5.515999 4.620392 30 H 6.310889 6.999382 6.675166 6.357731 5.394687 6 7 8 9 10 6 C 0.000000 7 H 3.585828 0.000000 8 H 2.734365 2.347658 0.000000 9 H 3.291708 2.629444 1.773144 0.000000 10 H 2.185643 4.106096 3.080150 2.427049 0.000000 11 H 2.189413 4.320331 2.404400 2.643948 1.775311 12 H 2.580334 2.442753 3.177855 4.094427 4.272671 13 H 3.316678 2.621977 4.117077 4.327420 4.395724 14 H 1.084054 3.811276 2.755940 3.834193 3.116671 15 H 3.352160 1.774858 3.034986 2.340446 3.184394 16 C 4.412443 6.649583 6.572590 5.937529 3.864735 17 C 2.943220 5.450976 5.263454 4.902849 2.852696 18 C 2.500659 4.281021 4.538477 4.228080 2.769509 19 C 3.805683 4.426575 5.326084 4.751128 3.811329 20 C 4.906126 5.626836 6.372503 5.456925 4.307784 21 C 5.270111 6.779951 7.197447 6.412785 4.746374 22 H 2.663098 5.766927 5.160632 5.030043 2.784929 23 H 4.724112 6.925759 6.625502 5.794513 3.667089 24 H 4.988835 7.544120 7.364806 6.880964 4.683476 25 H 4.330641 4.896690 5.999624 5.647429 4.751965 26 H 3.923955 3.616234 4.858734 4.196575 3.861578 27 H 5.856401 6.105165 7.150056 6.186910 5.311914 28 H 4.922092 5.500156 6.061487 4.898388 3.852354 29 H 5.642984 7.174647 7.743539 7.141202 5.505349 30 H 6.234655 7.664932 8.049899 7.105194 5.444437 11 12 13 14 15 11 H 0.000000 12 H 4.332963 0.000000 13 H 5.104903 1.767819 0.000000 14 H 2.522586 2.455083 3.702705 0.000000 15 H 4.114704 3.083850 2.418223 4.044315 0.000000 16 C 5.321577 5.972820 5.273237 5.361676 5.228451 17 C 4.134443 4.584938 4.151652 3.875511 4.257691 18 C 4.059277 3.496558 2.834204 3.448066 3.108751 19 C 5.273221 4.043278 2.717425 4.710462 3.009751 20 C 5.994169 5.533328 4.215978 5.911155 3.982416 21 C 6.363275 6.282355 5.174011 6.244978 5.220543 22 H 3.671183 4.721515 4.686821 3.450146 4.803125 23 H 5.163842 6.546809 5.925192 5.716103 5.438396 24 H 5.950145 6.596826 6.007371 5.823632 6.221737 25 H 6.071745 4.122263 2.677070 5.087815 3.733462 26 H 5.250559 3.745868 2.271286 4.780948 2.149115 27 H 6.994519 6.138931 4.619162 6.826592 4.481429 28 H 5.612253 5.797085 4.609954 5.982367 3.751996 29 H 7.015405 6.379390 5.223071 6.520122 5.740579 30 H 7.112732 7.338570 6.190317 7.237838 6.020673 16 17 18 19 20 16 C 0.000000 17 C 1.496816 0.000000 18 C 2.519546 1.350479 0.000000 19 C 2.983615 2.493303 1.507500 0.000000 20 C 2.531784 2.845414 2.520326 1.536034 0.000000 21 C 1.536291 2.537946 2.902503 2.526356 1.533452 22 H 2.187866 1.090435 2.128385 3.493847 3.924842 23 H 1.111558 2.124424 3.151438 3.640242 2.967858 24 H 1.108964 2.143836 3.307542 3.861440 3.468973 25 H 3.490788 3.054034 2.137625 1.109755 2.181711 26 H 3.948372 3.341550 2.164439 1.107649 2.169684 27 H 3.492667 3.907181 3.470148 2.178069 1.104886 28 H 2.795225 3.097535 2.858110 2.173050 1.107239 29 H 2.173485 2.977967 3.244547 2.787170 2.171202 30 H 2.177920 3.460384 3.937328 3.488633 2.178346 21 22 23 24 25 21 C 0.000000 22 H 3.505628 0.000000 23 H 2.178382 2.571168 0.000000 24 H 2.174827 2.460464 1.770462 0.000000 25 H 2.862289 3.997711 4.349043 4.144637 0.000000 26 H 3.479411 4.249607 4.438268 4.898163 1.773667 27 H 2.178538 4.994927 3.924494 4.314805 2.468928 28 H 2.173408 4.076430 2.812943 3.851939 3.088048 29 H 1.107184 3.889321 3.064187 2.391390 2.675073 30 H 1.105076 4.336795 2.397464 2.617862 3.846810 26 27 28 29 30 26 H 0.000000 27 H 2.536120 0.000000 28 H 2.449921 1.771175 0.000000 29 H 3.815547 2.509055 3.087692 0.000000 30 H 4.322393 2.502665 2.513285 1.769539 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7981280 0.6197045 0.5502703 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.0159406920 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_bis_cyclohexane\bis_cyclohexene_IRC_attempt1.chk" B after Tr= 0.000047 0.000233 0.000249 Rot= 1.000000 0.000053 -0.000028 0.000003 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.663901769713E-01 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 1.0015 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.80D-03 Max=9.94D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.29D-03 Max=2.37D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.12D-04 Max=3.95D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.65D-05 Max=1.22D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.31D-05 Max=1.88D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.16D-06 Max=2.52D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.12D-07 Max=5.73D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 62 RMS=7.84D-08 Max=6.08D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 1 RMS=1.17D-08 Max=7.97D-08 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.57D-09 Max=9.43D-09 NDo= 93 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 0.000451122 -0.000028576 0.000076138 2 6 0.000324221 0.000131535 0.000200405 3 6 -0.000084863 0.000050006 0.000043126 4 6 -0.000189473 -0.000045313 0.000014525 5 6 -0.000052420 -0.000166114 -0.000134407 6 6 0.000096608 -0.000048249 0.000013211 7 1 -0.000030819 0.000018529 0.000002395 8 1 0.000014094 0.000032850 0.000034376 9 1 0.000048183 0.000008025 0.000023003 10 1 0.000055306 -0.000017501 -0.000003365 11 1 0.000051056 0.000012421 0.000018147 12 1 -0.000020647 0.000000262 0.000005274 13 1 -0.000023719 -0.000009672 0.000002257 14 1 -0.000004904 0.000007628 0.000010971 15 1 -0.000009477 -0.000021498 0.000003620 16 6 -0.000238677 0.000126691 0.000061265 17 6 -0.000132556 -0.000096646 -0.000204659 18 6 -0.000013968 -0.000183571 -0.000296830 19 6 0.000160393 -0.000142537 -0.000446860 20 6 -0.000218822 0.000059745 0.000066461 21 6 -0.000132281 0.000278542 0.000487343 22 1 -0.000017136 -0.000010665 -0.000019220 23 1 -0.000043228 0.000032993 0.000004427 24 1 -0.000008816 0.000004825 0.000006135 25 1 0.000064837 -0.000003493 -0.000069234 26 1 -0.000008241 -0.000063156 -0.000060794 27 1 -0.000005868 0.000008013 0.000019808 28 1 -0.000065155 0.000005656 0.000016006 29 1 0.000048857 0.000011195 0.000031606 30 1 -0.000013606 0.000048076 0.000094869 ------------------------------------------------------------------- Cartesian Forces: Max 0.000487343 RMS 0.000126497 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt136 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 37 Maximum DWI gradient std dev = 0.026759741 at pt 96 Point Number: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17510 NET REACTION COORDINATE UP TO THIS POINT = 8.93364 # OF POINTS ALONG THE PATH = 136 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.881833 -1.565449 -0.518765 2 6 0 2.769555 -0.370429 -1.049227 3 6 0 2.363951 1.066365 -0.603701 4 6 0 1.770701 1.233539 0.848647 5 6 0 0.864067 0.038999 0.907289 6 6 0 1.656845 -1.088104 0.872399 7 1 0 3.246306 1.722823 -0.690930 8 1 0 3.809834 -0.557155 -0.726950 9 1 0 2.765224 -0.408280 -2.151982 10 1 0 0.960574 -1.660559 -1.118539 11 1 0 2.424604 -2.518506 -0.596481 12 1 0 2.575955 1.208667 1.602705 13 1 0 1.265922 2.204329 0.956777 14 1 0 2.464802 -1.242269 1.578594 15 1 0 1.608028 1.448103 -1.316127 16 6 0 -2.691822 -1.167171 0.096348 17 6 0 -1.274275 -1.054027 0.563779 18 6 0 -0.525612 0.065384 0.463946 19 6 0 -1.109340 1.358364 -0.046339 20 6 0 -2.343553 1.120299 -0.929106 21 6 0 -3.339824 0.186744 -0.231057 22 1 0 -0.858157 -1.973086 0.977441 23 1 0 -2.709384 -1.818152 -0.804407 24 1 0 -3.298763 -1.693963 0.860469 25 1 0 -1.380705 1.991220 0.823965 26 1 0 -0.354292 1.929529 -0.621552 27 1 0 -2.827055 2.083660 -1.171898 28 1 0 -2.028841 0.676962 -1.893677 29 1 0 -3.700404 0.660358 0.702498 30 1 0 -4.231844 0.035785 -0.865596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.580352 0.000000 3 C 2.676957 1.558007 0.000000 4 C 3.117130 2.678125 1.577723 0.000000 5 C 2.375653 2.761607 2.363943 1.500783 0.000000 6 C 1.487889 2.333630 2.705662 2.324554 1.378432 7 H 3.564289 2.176551 1.103221 2.187946 3.326354 8 H 2.185677 1.104948 2.177518 3.138018 3.421064 9 H 2.187880 1.103412 2.175493 3.562081 3.629545 10 H 1.103400 2.222982 3.109765 3.591926 2.646090 11 H 1.099527 2.222207 3.585392 4.073552 3.352228 12 H 3.560639 3.092535 2.221131 1.103474 2.186844 13 H 4.094850 3.593654 2.221649 1.099512 2.202860 14 H 2.200729 2.785395 3.178424 2.672868 2.157464 15 H 3.129257 2.174267 1.106658 2.181455 2.735440 16 C 4.631987 5.636823 5.571319 5.122839 3.841460 17 C 3.375569 4.407000 4.369870 3.819161 2.425945 18 C 3.069385 3.652089 3.239045 2.604926 1.458923 19 C 4.209392 4.363524 3.529825 3.018480 2.558215 20 C 5.023495 5.327342 4.719046 4.483338 3.851024 21 C 5.515311 6.189051 5.783221 5.327195 4.357793 22 H 3.148387 4.453783 4.703217 4.148485 2.649426 23 H 4.607030 5.672267 5.839474 5.667149 4.375896 24 H 5.362590 6.497935 6.467576 5.854048 4.509379 25 H 5.009688 5.129415 4.112911 3.241304 2.976090 26 H 4.150384 3.902708 2.852054 2.676095 2.719533 27 H 5.993013 6.112254 5.320177 5.093591 4.704045 28 H 4.712977 4.983445 4.594811 4.718754 4.076925 29 H 6.132460 6.781698 6.216703 5.502988 4.611119 30 H 6.329398 7.015576 6.680957 6.356397 5.395501 6 7 8 9 10 6 C 0.000000 7 H 3.587714 0.000000 8 H 2.734079 2.348863 0.000000 9 H 3.292043 2.628252 1.773158 0.000000 10 H 2.185482 4.105447 3.080442 2.427543 0.000000 11 H 2.189318 4.321225 2.404741 2.643607 1.775388 12 H 2.579392 2.444277 3.172992 4.092433 4.271660 13 H 3.316633 2.620822 4.114878 4.328743 4.397447 14 H 1.084100 3.814873 2.755726 3.834447 3.116439 15 H 3.350279 1.774908 3.035809 2.341775 3.181512 16 C 4.418078 6.650807 6.581905 5.950651 3.880642 17 C 2.947519 5.451682 5.268873 4.910183 2.862276 18 C 2.502096 4.278810 4.538929 4.230489 2.773426 19 C 3.805399 4.418143 5.322661 4.750475 3.814191 20 C 4.911786 5.627281 6.381136 5.470977 4.322767 21 C 5.273476 6.778505 7.205338 6.427722 4.763778 22 H 2.668231 5.769733 5.167199 5.036943 2.792596 23 H 4.733773 6.929764 6.640506 5.811629 3.686748 24 H 4.992520 7.544481 7.371864 6.892008 4.696759 25 H 4.325655 4.876083 5.986756 5.639379 4.752937 26 H 3.922074 3.607194 4.851252 4.187952 3.855464 27 H 5.860426 6.103053 7.156827 6.200316 5.326177 28 H 4.934664 5.510681 6.080659 4.922147 3.873170 29 H 5.637916 7.164304 7.741403 7.148034 5.516118 30 H 6.241827 7.668072 8.064699 7.128179 5.468342 11 12 13 14 15 11 H 0.000000 12 H 4.330259 0.000000 13 H 5.104932 1.767697 0.000000 14 H 2.522171 2.453573 3.701758 0.000000 15 H 4.113231 3.084443 2.419712 4.043707 0.000000 16 C 5.337035 5.971866 5.269828 5.365954 5.227184 17 C 4.143984 4.585130 4.150173 3.878915 4.254688 18 C 4.062606 3.496224 2.833296 3.448909 3.103706 19 C 5.274613 4.040192 2.713627 4.709372 3.000751 20 C 6.007235 5.533483 4.214260 5.915282 3.983998 21 C 6.378130 6.277216 5.166671 6.245846 5.220119 22 H 3.681200 4.723095 4.686463 3.455073 4.800735 23 H 5.185708 6.549094 5.923275 5.725604 5.437861 24 H 5.963179 6.594579 6.003524 5.825668 6.219867 25 H 6.069240 4.107796 2.658513 5.080634 3.715844 26 H 5.244798 3.748774 2.278537 4.779983 2.136564 27 H 7.006495 6.136493 4.615006 6.828672 4.482711 28 H 5.632664 5.806163 4.616643 5.994408 3.762318 29 H 7.021983 6.364251 5.207004 6.511320 5.733658 30 H 7.134783 7.335821 6.184582 7.242413 6.025091 16 17 18 19 20 16 C 0.000000 17 C 1.496908 0.000000 18 C 2.519282 1.350386 0.000000 19 C 2.983778 2.493808 1.507623 0.000000 20 C 2.530882 2.846007 2.521577 1.535980 0.000000 21 C 1.536290 2.537276 2.901301 2.526236 1.533412 22 H 2.188185 1.090385 2.128290 3.494248 3.925602 23 H 1.111505 2.124937 3.150442 3.636628 2.963761 24 H 1.108949 2.143851 3.308005 3.864268 3.469160 25 H 3.496268 3.058195 2.137672 1.109763 2.181476 26 H 3.945754 3.339608 2.163953 1.107790 2.169470 27 H 3.492082 3.907529 3.470744 2.177954 1.104892 28 H 2.792950 3.099158 2.862186 2.173119 1.107244 29 H 2.173596 2.973964 3.238858 2.785961 2.171341 30 H 2.178096 3.460927 3.937602 3.488613 2.178496 21 22 23 24 25 21 C 0.000000 22 H 3.504854 0.000000 23 H 2.178484 2.574107 0.000000 24 H 2.174896 2.459299 1.770480 0.000000 25 H 2.864847 4.001541 4.350667 4.154618 0.000000 26 H 3.478963 4.247477 4.430012 4.898570 1.773936 27 H 2.178624 4.995338 3.920846 4.315490 2.466565 28 H 2.173314 4.078795 2.806287 3.849585 3.087544 29 H 1.107183 3.884454 3.065273 2.393553 2.677115 30 H 1.105046 4.337523 2.399731 2.615715 3.848030 26 27 28 29 30 26 H 0.000000 27 H 2.537951 0.000000 28 H 2.447721 1.771133 0.000000 29 H 3.815805 2.510356 3.087802 0.000000 30 H 4.322179 2.502208 2.514216 1.769588 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8012152 0.6188514 0.5493347 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 412.9675747262 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_bis_cyclohexane\bis_cyclohexene_IRC_attempt1.chk" B after Tr= 0.000060 0.000218 0.000254 Rot= 1.000000 0.000049 -0.000027 0.000005 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.663226462039E-01 A.U. after 12 cycles NFock= 11 Conv=0.65D-08 -V/T= 1.0015 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.81D-03 Max=9.92D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.29D-03 Max=2.36D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.12D-04 Max=3.94D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.66D-05 Max=1.22D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.31D-05 Max=1.87D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.16D-06 Max=2.51D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.13D-07 Max=5.77D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 62 RMS=7.84D-08 Max=6.08D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 1 RMS=1.17D-08 Max=7.89D-08 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.58D-09 Max=9.45D-09 NDo= 93 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 0.000380943 -0.000014738 0.000053706 2 6 0.000304222 0.000110347 0.000189779 3 6 -0.000034531 0.000040998 0.000056553 4 6 -0.000160969 -0.000040914 0.000016225 5 6 -0.000051415 -0.000136992 -0.000128785 6 6 0.000066601 -0.000043178 -0.000001617 7 1 -0.000021700 0.000014822 0.000006072 8 1 0.000012246 0.000026331 0.000032691 9 1 0.000045716 0.000007774 0.000022870 10 1 0.000047735 -0.000011838 -0.000005017 11 1 0.000041776 0.000010022 0.000014380 12 1 -0.000019440 -0.000000344 0.000006257 13 1 -0.000020112 -0.000008224 0.000000955 14 1 -0.000006598 0.000005393 0.000008565 15 1 -0.000002966 -0.000016741 0.000002946 16 6 -0.000204123 0.000104286 0.000051284 17 6 -0.000115362 -0.000076451 -0.000170659 18 6 -0.000017617 -0.000150597 -0.000271375 19 6 0.000133544 -0.000123253 -0.000427065 20 6 -0.000216405 0.000050243 0.000066885 21 6 -0.000119082 0.000234948 0.000454651 22 1 -0.000014649 -0.000007877 -0.000014133 23 1 -0.000035988 0.000030941 0.000003411 24 1 -0.000007034 0.000001556 0.000003049 25 1 0.000060349 -0.000005478 -0.000071380 26 1 -0.000014311 -0.000061767 -0.000054866 27 1 -0.000006992 0.000005885 0.000019807 28 1 -0.000062757 0.000007106 0.000018453 29 1 0.000046886 0.000005610 0.000025368 30 1 -0.000007967 0.000042130 0.000090987 ------------------------------------------------------------------- Cartesian Forces: Max 0.000454651 RMS 0.000113536 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt137 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 41 Maximum DWI gradient std dev = 0.031973883 at pt 96 Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17511 NET REACTION COORDINATE UP TO THIS POINT = 9.10874 # OF POINTS ALONG THE PATH = 137 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.889616 -1.565725 -0.517892 2 6 0 2.776070 -0.368269 -1.045159 3 6 0 2.363572 1.067277 -0.602230 4 6 0 1.767396 1.232741 0.849053 5 6 0 0.862819 0.036331 0.904531 6 6 0 1.658032 -1.089047 0.872385 7 1 0 3.243055 1.727619 -0.688837 8 1 0 3.815450 -0.551393 -0.717950 9 1 0 2.776940 -0.406831 -2.147887 10 1 0 0.970805 -1.663416 -1.120981 11 1 0 2.435380 -2.517249 -0.593488 12 1 0 2.571212 1.208629 1.604660 13 1 0 1.260888 2.202608 0.957022 14 1 0 2.463810 -1.241240 1.581559 15 1 0 1.606897 1.444899 -1.316148 16 6 0 -2.695911 -1.165260 0.097516 17 6 0 -1.276520 -1.055649 0.560419 18 6 0 -0.525967 0.062180 0.458175 19 6 0 -1.106325 1.355483 -0.055436 20 6 0 -2.348572 1.121369 -0.927863 21 6 0 -3.342248 0.191473 -0.221352 22 1 0 -0.861529 -1.975044 0.974338 23 1 0 -2.718074 -1.812262 -0.805939 24 1 0 -3.300821 -1.694198 0.861732 25 1 0 -1.367149 1.995103 0.813157 26 1 0 -0.351604 1.918192 -0.639613 27 1 0 -2.830609 2.086385 -1.167007 28 1 0 -2.043509 0.676634 -1.894892 29 1 0 -3.691561 0.665193 0.716422 30 1 0 -4.241058 0.045029 -0.847254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.580416 0.000000 3 C 2.676648 1.557926 0.000000 4 C 3.116871 2.677442 1.577664 0.000000 5 C 2.375749 2.761436 2.363353 1.500911 0.000000 6 C 1.487859 2.333776 2.705921 2.324479 1.378359 7 H 3.564707 2.176646 1.103197 2.188054 3.326380 8 H 2.185801 1.104948 2.177483 3.135787 3.419926 9 H 2.187981 1.103402 2.175528 3.562165 3.630084 10 H 1.103392 2.223092 3.108953 3.592119 2.646413 11 H 1.099532 2.222204 3.585256 4.073027 3.352280 12 H 3.559050 3.090326 2.221138 1.103469 2.187023 13 H 4.095242 3.593594 2.221746 1.099477 2.203173 14 H 2.200610 2.785540 3.179344 2.672478 2.157249 15 H 3.127459 2.174391 1.106723 2.181482 2.732971 16 C 4.643938 5.646546 5.574247 5.122140 3.841829 17 C 3.383394 4.412920 4.371366 3.819092 2.426439 18 C 3.072105 3.653595 3.237918 2.604326 1.458982 19 C 4.209868 4.361636 3.524519 3.015201 2.557192 20 C 5.034957 5.338047 4.723692 4.484532 3.853312 21 C 5.527032 6.198854 5.785196 5.323389 4.355947 22 H 3.156437 4.460070 4.705588 4.149316 2.650260 23 H 4.623263 5.685768 5.844344 5.668375 4.377876 24 H 5.372198 6.505608 6.469488 5.852688 4.509153 25 H 5.005767 5.119094 4.096639 3.226120 2.969493 26 H 4.144341 3.895474 2.845634 2.678830 2.720406 27 H 6.003314 6.121685 5.323257 5.092627 4.704827 28 H 4.732207 5.004220 4.609332 4.728793 4.085769 29 H 6.135965 6.782438 6.210084 5.489982 4.601438 30 H 6.347297 7.032075 6.687763 6.355284 5.396146 6 7 8 9 10 6 C 0.000000 7 H 3.589335 0.000000 8 H 2.733623 2.349975 0.000000 9 H 3.292327 2.627160 1.773166 0.000000 10 H 2.185336 4.104753 3.080752 2.428099 0.000000 11 H 2.189250 4.322076 2.405135 2.643233 1.775461 12 H 2.578650 2.445578 3.168647 4.090677 4.270722 13 H 3.316606 2.619819 4.112887 4.329901 4.398680 14 H 1.084144 3.817859 2.755097 3.834456 3.116251 15 H 3.348608 1.774955 3.036565 2.343010 3.178730 16 C 4.423013 6.652700 6.590875 5.963987 3.895856 17 C 2.951277 5.452870 5.274150 4.917970 2.871752 18 C 2.503347 4.277249 4.539565 4.233288 2.777003 19 C 3.805029 4.410986 5.319678 4.750142 3.816230 20 C 4.917287 5.629473 6.390412 5.485866 4.337117 21 C 5.276248 6.778238 7.213259 6.443134 4.780416 22 H 2.672746 5.772649 5.173466 5.044406 2.800879 23 H 4.742374 6.933940 6.654657 5.828485 3.705298 24 H 4.995653 7.545556 7.378531 6.903210 4.709447 25 H 4.320556 4.856080 5.973965 5.631211 4.753070 26 H 3.920237 3.600044 4.844515 4.179523 3.848168 27 H 5.864331 6.103012 7.164469 6.214729 5.339838 28 H 4.947410 5.523306 6.100872 4.947184 3.893695 29 H 5.632035 7.154886 7.739038 7.155068 5.525950 30 H 6.248404 7.672559 8.079589 7.151792 5.491560 11 12 13 14 15 11 H 0.000000 12 H 4.328102 0.000000 13 H 5.104955 1.767591 0.000000 14 H 2.521871 2.452330 3.700966 0.000000 15 H 4.111841 3.084938 2.420981 4.043061 0.000000 16 C 5.351215 5.970712 5.266644 5.369439 5.227382 17 C 4.152828 4.585023 4.148732 3.881654 4.253039 18 C 4.065591 3.495896 2.832514 3.449589 3.099878 19 C 5.275531 4.037544 2.710423 4.708353 2.993153 20 C 6.019763 5.534037 4.213084 5.919302 3.987627 21 C 6.391921 6.271996 5.159661 6.246076 5.221465 22 H 3.690755 4.724065 4.685907 3.459055 4.799527 23 H 5.205788 6.550825 5.921094 5.733945 5.438270 24 H 5.974871 6.592353 6.000281 5.827031 6.219549 25 H 6.066234 4.093373 2.640139 5.073519 3.698866 26 H 5.238563 3.752745 2.286978 4.779348 2.125425 27 H 7.018049 6.134514 4.611437 6.830708 4.486112 28 H 5.652875 5.815973 4.623966 6.006653 3.775002 29 H 7.027318 6.348749 5.191174 6.501656 5.728257 30 H 7.155732 7.332999 6.179157 7.246301 6.031424 16 17 18 19 20 16 C 0.000000 17 C 1.496985 0.000000 18 C 2.518995 1.350306 0.000000 19 C 2.984010 2.494354 1.507728 0.000000 20 C 2.529964 2.846698 2.522870 1.535941 0.000000 21 C 1.536278 2.536476 2.899985 2.526223 1.533381 22 H 2.188498 1.090336 2.128217 3.494677 3.926505 23 H 1.111456 2.125435 3.149102 3.632574 2.959322 24 H 1.108927 2.143905 3.308706 3.867501 3.469416 25 H 3.502233 3.062544 2.137706 1.109772 2.181227 26 H 3.942944 3.337556 2.163405 1.107930 2.169308 27 H 3.491469 3.907886 3.471310 2.177834 1.104900 28 H 2.790679 3.101231 2.866603 2.173189 1.107248 29 H 2.173688 2.969521 3.232847 2.784907 2.171494 30 H 2.178272 3.461433 3.937809 3.488670 2.178649 21 22 23 24 25 21 C 0.000000 22 H 3.503917 0.000000 23 H 2.178597 2.577332 0.000000 24 H 2.174981 2.457987 1.770497 0.000000 25 H 2.867806 4.005458 4.352297 4.165620 0.000000 26 H 3.478571 4.245250 4.420874 4.899110 1.774200 27 H 2.178700 4.995782 3.916948 4.316212 2.463959 28 H 2.173210 4.081783 2.799188 3.847162 3.086965 29 H 1.107181 3.878975 3.066438 2.395938 2.679722 30 H 1.105015 4.338215 2.402232 2.613348 3.849559 26 27 28 29 30 26 H 0.000000 27 H 2.540058 0.000000 28 H 2.445350 1.771085 0.000000 29 H 3.816300 2.511638 3.087906 0.000000 30 H 4.322003 2.501748 2.515093 1.769642 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8043995 0.6179629 0.5483759 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 412.9160264067 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_bis_cyclohexane\bis_cyclohexene_IRC_attempt1.chk" B after Tr= 0.000072 0.000204 0.000258 Rot= 1.000000 0.000045 -0.000025 0.000006 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.662618827951E-01 A.U. after 12 cycles NFock= 11 Conv=0.69D-08 -V/T= 1.0015 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.81D-03 Max=9.89D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.29D-03 Max=2.36D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.12D-04 Max=3.93D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.66D-05 Max=1.22D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.30D-05 Max=1.87D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.16D-06 Max=2.51D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.13D-07 Max=5.81D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 63 RMS=7.84D-08 Max=6.07D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 1 RMS=1.17D-08 Max=7.81D-08 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.58D-09 Max=9.47D-09 NDo= 93 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 0.000320750 -0.000004181 0.000035616 2 6 0.000282271 0.000092014 0.000177188 3 6 0.000005563 0.000034284 0.000067023 4 6 -0.000136730 -0.000036559 0.000017177 5 6 -0.000049469 -0.000112336 -0.000122609 6 6 0.000043226 -0.000038328 -0.000013103 7 1 -0.000014048 0.000011769 0.000009094 8 1 0.000010595 0.000020762 0.000030430 9 1 0.000042597 0.000007449 0.000022373 10 1 0.000041211 -0.000007407 -0.000006039 11 1 0.000034050 0.000008005 0.000011234 12 1 -0.000018463 -0.000000735 0.000006781 13 1 -0.000017064 -0.000007001 -0.000000180 14 1 -0.000007712 0.000003687 0.000006483 15 1 0.000002275 -0.000012445 0.000002437 16 6 -0.000175468 0.000085951 0.000044622 17 6 -0.000100182 -0.000059940 -0.000142089 18 6 -0.000020283 -0.000123065 -0.000247120 19 6 0.000109640 -0.000106475 -0.000403640 20 6 -0.000208932 0.000041677 0.000065882 21 6 -0.000106394 0.000197722 0.000419936 22 1 -0.000012462 -0.000005585 -0.000010188 23 1 -0.000030168 0.000028741 0.000003138 24 1 -0.000005499 -0.000000463 0.000000854 25 1 0.000055669 -0.000007716 -0.000072560 26 1 -0.000019635 -0.000059957 -0.000048403 27 1 -0.000007348 0.000003971 0.000019379 28 1 -0.000059654 0.000008180 0.000020653 29 1 0.000044482 0.000001211 0.000019288 30 1 -0.000002819 0.000036771 0.000086343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000419936 RMS 0.000102068 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt138 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 15 Maximum DWI gradient std dev = 0.037705338 at pt 143 Point Number: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17512 NET REACTION COORDINATE UP TO THIS POINT = 9.28386 # OF POINTS ALONG THE PATH = 138 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.896898 -1.565819 -0.517315 2 6 0 2.782755 -0.366259 -1.040958 3 6 0 2.364035 1.068138 -0.600409 4 6 0 1.764263 1.231963 0.849517 5 6 0 0.861501 0.033901 0.901625 6 6 0 1.658842 -1.089966 0.872121 7 1 0 3.241115 1.731804 -0.685746 8 1 0 3.821050 -0.546391 -0.708680 9 1 0 2.789013 -0.405262 -2.143641 10 1 0 0.980568 -1.665444 -1.123843 11 1 0 2.445131 -2.516079 -0.590950 12 1 0 2.566298 1.208517 1.607035 13 1 0 1.256127 2.200992 0.957033 14 1 0 2.462381 -1.240505 1.584246 15 1 0 1.607273 1.442327 -1.316129 16 6 0 -2.699775 -1.163552 0.098688 17 6 0 -1.278695 -1.057100 0.557326 18 6 0 -0.526407 0.059225 0.452354 19 6 0 -1.103515 1.352633 -0.064902 20 6 0 -2.353948 1.122352 -0.926546 21 6 0 -3.344642 0.195881 -0.211446 22 1 0 -0.864754 -1.976624 0.971884 23 1 0 -2.726159 -1.806344 -0.807597 24 1 0 -3.302685 -1.694990 0.862711 25 1 0 -1.353525 1.999256 0.801694 26 1 0 -0.349337 1.906583 -0.658339 27 1 0 -2.834705 2.088968 -1.161815 28 1 0 -2.058782 0.676402 -1.896088 29 1 0 -3.682538 0.669535 0.730531 30 1 0 -4.250229 0.053860 -0.828477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.580471 0.000000 3 C 2.676351 1.557853 0.000000 4 C 3.116633 2.676851 1.577608 0.000000 5 C 2.375824 2.761335 2.362914 1.501016 0.000000 6 C 1.487830 2.333838 2.706115 2.324431 1.378296 7 H 3.565053 2.176726 1.103178 2.188141 3.326437 8 H 2.185913 1.104949 2.177458 3.133830 3.418882 9 H 2.188081 1.103391 2.175565 3.562248 3.630676 10 H 1.103387 2.223203 3.108125 3.592115 2.646596 11 H 1.099535 2.222211 3.585147 4.072633 3.352322 12 H 3.557794 3.088469 2.221131 1.103469 2.187158 13 H 4.095504 3.593514 2.221811 1.099446 2.203426 14 H 2.200491 2.785433 3.179972 2.672133 2.157058 15 H 3.125848 2.174502 1.106780 2.181495 2.730984 16 C 4.655178 5.656201 5.577755 5.121511 3.842042 17 C 3.390876 4.418953 4.373382 3.819003 2.426781 18 C 3.074643 3.655348 3.237417 2.603886 1.459032 19 C 4.210049 4.360088 3.520171 3.012453 2.556270 20 C 5.046129 5.349277 4.729552 4.486209 3.855651 21 C 5.538129 6.208790 5.788015 5.319776 4.353941 22 H 3.164363 4.466444 4.708265 4.149907 2.650868 23 H 4.638401 5.698809 5.849414 5.669323 4.379411 24 H 5.381154 6.513222 6.472041 5.851597 4.508993 25 H 5.001479 5.108800 4.080823 3.211172 2.962929 26 H 4.137998 3.888728 2.840551 2.682545 2.721499 27 H 6.013394 6.131770 5.327680 5.092192 4.705638 28 H 4.751417 5.025820 4.625316 4.739479 4.094881 29 H 6.138732 6.783145 6.204138 5.477055 4.591470 30 H 6.364538 7.048724 6.695465 6.354345 5.396613 6 7 8 9 10 6 C 0.000000 7 H 3.590672 0.000000 8 H 2.733048 2.350962 0.000000 9 H 3.292556 2.626196 1.773170 0.000000 10 H 2.185201 4.104058 3.081068 2.428687 0.000000 11 H 2.189206 4.322856 2.405553 2.642849 1.775529 12 H 2.578100 2.446641 3.164908 4.089188 4.269882 13 H 3.316594 2.618977 4.111149 4.330876 4.399467 14 H 1.084186 3.820198 2.754140 3.834248 3.116102 15 H 3.347179 1.774998 3.037236 2.344114 3.176157 16 C 4.427320 6.655268 6.599538 5.977444 3.910422 17 C 2.954539 5.454530 5.279299 4.926090 2.881090 18 C 2.504428 4.276331 4.540392 4.236384 2.780261 19 C 3.804592 4.405113 5.317150 4.750065 3.817531 20 C 4.922605 5.633306 6.400216 5.501360 4.350830 21 C 5.278482 6.779100 7.221174 6.458829 4.796294 22 H 2.676686 5.775667 5.179442 5.052295 2.809647 23 H 4.750040 6.938421 6.668074 5.845097 3.722860 24 H 4.998289 7.547314 7.384860 6.914502 4.721602 25 H 4.315392 4.836809 5.961357 5.622928 4.752442 26 H 3.918469 3.594807 4.838568 4.171329 3.839885 27 H 5.868091 6.104899 7.172833 6.229877 5.352883 28 H 4.960218 5.537842 6.121894 4.973167 3.913853 29 H 5.625498 7.146413 7.736514 7.162194 5.534924 30 H 6.254397 7.678287 8.094455 7.175749 5.514025 11 12 13 14 15 11 H 0.000000 12 H 4.326481 0.000000 13 H 5.104972 1.767500 0.000000 14 H 2.521678 2.451332 3.700318 0.000000 15 H 4.110580 3.085333 2.422012 4.042396 0.000000 16 C 5.364233 5.969367 5.263656 5.372212 5.229051 17 C 4.161014 4.584636 4.147319 3.883794 4.252738 18 C 4.068257 3.495566 2.831836 3.450121 3.097271 19 C 5.276035 4.035303 2.707761 4.707406 2.986969 20 C 6.031746 5.534914 4.212359 5.923191 3.993172 21 C 6.404703 6.266698 5.152949 6.245737 5.224501 22 H 3.699838 4.724474 4.685171 3.462179 4.799494 23 H 5.224261 6.552093 5.918721 5.741257 5.439769 24 H 5.985374 6.590093 5.997528 5.827791 6.220754 25 H 6.062796 4.079075 2.622043 5.066515 3.682616 26 H 5.231972 3.757678 2.296436 4.779028 2.115784 27 H 7.029155 6.132908 4.608359 6.832669 4.491450 28 H 5.672790 5.826352 4.631770 6.018984 3.789848 29 H 7.031556 6.332986 5.175623 6.491310 5.724345 30 H 7.175573 7.330074 6.173991 7.249534 6.039534 16 17 18 19 20 16 C 0.000000 17 C 1.497047 0.000000 18 C 2.518689 1.350237 0.000000 19 C 2.984292 2.494929 1.507817 0.000000 20 C 2.529043 2.847465 2.524185 1.535917 0.000000 21 C 1.536260 2.535568 2.898577 2.526302 1.533360 22 H 2.188804 1.090289 2.128161 3.495123 3.927517 23 H 1.111409 2.125919 3.147496 3.628182 2.954649 24 H 1.108900 2.143991 3.309589 3.871024 3.469721 25 H 3.508556 3.067023 2.137728 1.109781 2.180967 26 H 3.939972 3.335411 2.162805 1.108067 2.169197 27 H 3.490839 3.908242 3.471835 2.177711 1.104910 28 H 2.788446 3.103675 2.871281 2.173261 1.107251 29 H 2.173765 2.964748 3.226612 2.784008 2.171659 30 H 2.178447 3.461891 3.937944 3.488791 2.178801 21 22 23 24 25 21 C 0.000000 22 H 3.502841 0.000000 23 H 2.178720 2.580771 0.000000 24 H 2.175079 2.456572 1.770512 0.000000 25 H 2.871090 4.009424 4.353910 4.177368 0.000000 26 H 3.478227 4.242945 4.411052 4.899713 1.774451 27 H 2.178764 4.996241 3.912889 4.316949 2.461160 28 H 2.173098 4.085280 2.791814 3.844706 3.086317 29 H 1.107178 3.873024 3.067649 2.398487 2.682820 30 H 1.104982 4.338849 2.404908 2.610830 3.851352 26 27 28 29 30 26 H 0.000000 27 H 2.542402 0.000000 28 H 2.442861 1.771033 0.000000 29 H 3.816999 2.512884 3.088002 0.000000 30 H 4.321861 2.501297 2.515907 1.769699 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8076554 0.6170432 0.5473990 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 412.8613671125 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_bis_cyclohexane\bis_cyclohexene_IRC_attempt1.chk" B after Tr= 0.000082 0.000191 0.000261 Rot= 1.000000 0.000041 -0.000024 0.000008 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.662072247041E-01 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 1.0015 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.81D-03 Max=9.87D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.29D-03 Max=2.36D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.12D-04 Max=3.92D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.67D-05 Max=1.22D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.30D-05 Max=1.88D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.16D-06 Max=2.51D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.14D-07 Max=5.84D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 64 RMS=7.84D-08 Max=6.07D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 1 RMS=1.17D-08 Max=7.75D-08 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.58D-09 Max=9.47D-09 NDo= 93 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 0.000269876 0.000003513 0.000021425 2 6 0.000259096 0.000076500 0.000163253 3 6 0.000035380 0.000029347 0.000074046 4 6 -0.000116200 -0.000032494 0.000017284 5 6 -0.000046734 -0.000091875 -0.000115775 6 6 0.000025766 -0.000033762 -0.000021661 7 1 -0.000008092 0.000009214 0.000011352 8 1 0.000009077 0.000016149 0.000027811 9 1 0.000039078 0.000007043 0.000021563 10 1 0.000035691 -0.000004056 -0.000006513 11 1 0.000027711 0.000006397 0.000008656 12 1 -0.000017619 -0.000000970 0.000006842 13 1 -0.000014488 -0.000006015 -0.000001115 14 1 -0.000008325 0.000002423 0.000004715 15 1 0.000006328 -0.000008825 0.000002177 16 6 -0.000151725 0.000071301 0.000040646 17 6 -0.000086982 -0.000046643 -0.000118225 18 6 -0.000022022 -0.000100444 -0.000223734 19 6 0.000088554 -0.000091898 -0.000376589 20 6 -0.000196973 0.000034079 0.000063534 21 6 -0.000094214 0.000166386 0.000383341 22 1 -0.000010595 -0.000003741 -0.000007235 23 1 -0.000025541 0.000026406 0.000003402 24 1 -0.000004227 -0.000001489 -0.000000510 25 1 0.000050782 -0.000010030 -0.000072599 26 1 -0.000024053 -0.000057605 -0.000041607 27 1 -0.000007068 0.000002286 0.000018546 28 1 -0.000055872 0.000008911 0.000022496 29 1 0.000041657 -0.000002080 0.000013553 30 1 0.000001735 0.000031972 0.000080923 ------------------------------------------------------------------- Cartesian Forces: Max 0.000383341 RMS 0.000091690 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt139 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 15 Maximum DWI gradient std dev = 0.043779814 at pt 143 Point Number: 54 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17514 NET REACTION COORDINATE UP TO THIS POINT = 9.45900 # OF POINTS ALONG THE PATH = 139 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.903732 -1.565754 -0.517009 2 6 0 2.789565 -0.364380 -1.036661 3 6 0 2.365262 1.068968 -0.598267 4 6 0 1.761278 1.231205 0.850029 5 6 0 0.860124 0.031680 0.898581 6 6 0 1.659330 -1.090861 0.871624 7 1 0 3.240384 1.735429 -0.681721 8 1 0 3.826626 -0.542077 -0.699251 9 1 0 2.801319 -0.403569 -2.139283 10 1 0 0.989907 -1.666755 -1.127071 11 1 0 2.453984 -2.514987 -0.588825 12 1 0 2.561210 1.208354 1.609790 13 1 0 1.251589 2.199470 0.956818 14 1 0 2.460588 -1.240017 1.586664 15 1 0 1.609034 1.440379 -1.316070 16 6 0 -2.703462 -1.162011 0.099913 17 6 0 -1.280810 -1.058404 0.554471 18 6 0 -0.526924 0.056485 0.446503 19 6 0 -1.100913 1.349804 -0.074648 20 6 0 -2.359594 1.123246 -0.925177 21 6 0 -3.346993 0.200003 -0.201426 22 1 0 -0.867838 -1.977884 0.969975 23 1 0 -2.733784 -1.800475 -0.809248 24 1 0 -3.304394 -1.696162 0.863557 25 1 0 -1.339942 2.003578 0.789690 26 1 0 -0.347491 1.894781 -0.677521 27 1 0 -2.839216 2.091409 -1.156413 28 1 0 -2.074488 0.676231 -1.897238 29 1 0 -3.673422 0.673471 0.744674 30 1 0 -4.259278 0.062285 -0.809438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.580518 0.000000 3 C 2.676074 1.557790 0.000000 4 C 3.116419 2.676353 1.577554 0.000000 5 C 2.375880 2.761298 2.362617 1.501099 0.000000 6 C 1.487802 2.333829 2.706248 2.324403 1.378243 7 H 3.565329 2.176791 1.103165 2.188207 3.326522 8 H 2.186012 1.104952 2.177441 3.132166 3.417953 9 H 2.188175 1.103380 2.175601 3.562324 3.631294 10 H 1.103383 2.223313 3.107316 3.591951 2.646656 11 H 1.099535 2.222225 3.585065 4.072358 3.352354 12 H 3.556856 3.086964 2.221112 1.103472 2.187253 13 H 4.095653 3.593419 2.221845 1.099420 2.203623 14 H 2.200371 2.785104 3.180317 2.671817 2.156886 15 H 3.124449 2.174598 1.106829 2.181494 2.729465 16 C 4.665816 5.665806 5.581817 5.120944 3.842124 17 C 3.398055 4.425079 4.375883 3.818895 2.426992 18 C 3.077029 3.657322 3.237500 2.603588 1.459072 19 C 4.209995 4.358867 3.516734 3.010188 2.555444 20 C 5.057003 5.360905 4.736463 4.488274 3.858004 21 C 5.548658 6.218802 5.791584 5.316331 4.351802 22 H 3.172156 4.472872 4.711223 4.150288 2.651282 23 H 4.652640 5.711521 5.854783 5.670086 4.380599 24 H 5.389578 6.520798 6.475173 5.850700 4.508866 25 H 4.996901 5.098589 4.065520 3.196524 2.956439 26 H 4.131474 3.882514 2.836772 2.687127 2.722789 27 H 6.023225 6.142346 5.333246 5.092181 4.706443 28 H 4.770510 5.048017 4.642515 4.750639 4.104144 29 H 6.140898 6.783841 6.198840 5.464260 4.581334 30 H 6.381123 7.065399 6.703920 6.353527 5.396902 6 7 8 9 10 6 C 0.000000 7 H 3.591729 0.000000 8 H 2.732395 2.351812 0.000000 9 H 3.292729 2.625371 1.773170 0.000000 10 H 2.185077 4.103393 3.081381 2.429285 0.000000 11 H 2.189183 4.323550 2.405975 2.642470 1.775593 12 H 2.577726 2.447469 3.161797 4.087969 4.269151 13 H 3.316593 2.618291 4.109680 4.331665 4.399860 14 H 1.084226 3.821901 2.752924 3.833852 3.115986 15 H 3.345999 1.775037 3.037814 2.345072 3.173849 16 C 4.431089 6.658484 6.607953 5.990981 3.924440 17 C 2.957374 5.456634 5.284346 4.934460 2.890299 18 C 2.505362 4.276020 4.541413 4.239710 2.783248 19 C 3.804105 4.400466 5.315072 4.750206 3.818213 20 C 4.927729 5.638598 6.410435 5.517268 4.363946 21 C 5.280250 6.780984 7.229062 6.474669 4.811476 22 H 2.680123 5.778778 5.185157 5.060501 2.818798 23 H 4.756925 6.943310 6.680917 5.861545 3.739621 24 H 5.000501 7.549689 7.390922 6.925863 4.733337 25 H 4.310208 4.818333 5.949011 5.614560 4.751159 26 H 3.916789 3.591414 4.833426 4.163432 3.830831 27 H 5.871686 6.108485 7.181762 6.245525 5.365337 28 H 4.972988 5.554029 6.143501 4.999805 3.933606 29 H 5.618472 7.138842 7.733900 7.169344 5.543169 30 H 6.259843 7.685093 8.109208 7.199830 5.535740 11 12 13 14 15 11 H 0.000000 12 H 4.325353 0.000000 13 H 5.104986 1.767425 0.000000 14 H 2.521576 2.450547 3.699792 0.000000 15 H 4.109470 3.085633 2.422810 4.041724 0.000000 16 C 5.376259 5.967842 5.260824 5.374377 5.232118 17 C 4.168626 4.583995 4.145922 3.885417 4.253708 18 C 4.070650 3.495227 2.831239 3.450524 3.095826 19 C 5.276200 4.033421 2.705572 4.706530 2.982138 20 C 6.043212 5.536029 4.211984 5.926932 4.000422 21 C 6.416587 6.261321 5.146490 6.244912 5.229069 22 H 3.708482 4.724389 4.684275 3.464560 4.800564 23 H 5.241379 6.552997 5.916228 5.747697 5.442432 24 H 5.994898 6.587746 5.995133 5.828034 6.223378 25 H 6.059011 4.064964 2.604292 5.059655 3.667135 26 H 5.225150 3.763445 2.306720 4.778996 2.107656 27 H 7.039816 6.131580 4.605661 6.834530 4.498473 28 H 5.692353 5.837131 4.639901 6.031293 3.806575 29 H 7.034884 6.317054 5.160369 6.480468 5.721814 30 H 7.194366 7.327019 6.169026 7.252166 6.049207 16 17 18 19 20 16 C 0.000000 17 C 1.497097 0.000000 18 C 2.518368 1.350177 0.000000 19 C 2.984602 2.495520 1.507891 0.000000 20 C 2.528132 2.848285 2.525503 1.535906 0.000000 21 C 1.536236 2.534578 2.897102 2.526458 1.533345 22 H 2.189103 1.090244 2.128122 3.495579 3.928606 23 H 1.111364 2.126390 3.145703 3.623557 2.949847 24 H 1.108868 2.144100 3.310596 3.874721 3.470054 25 H 3.515101 3.071572 2.137743 1.109790 2.180698 26 H 3.936875 3.333195 2.162165 1.108197 2.169138 27 H 3.490205 3.908590 3.472312 2.177589 1.104920 28 H 2.786280 3.106407 2.876137 2.173335 1.107253 29 H 2.173829 2.959757 3.220253 2.783257 2.171830 30 H 2.178620 3.462292 3.938006 3.488968 2.178952 21 22 23 24 25 21 C 0.000000 22 H 3.501654 0.000000 23 H 2.178850 2.584350 0.000000 24 H 2.175188 2.455096 1.770524 0.000000 25 H 2.874621 4.013405 4.355481 4.189582 0.000000 26 H 3.477924 4.240583 4.400758 4.900313 1.774684 27 H 2.178819 4.996699 3.908760 4.317680 2.458222 28 H 2.172979 4.089162 2.784325 3.842252 3.085610 29 H 1.107174 3.866748 3.068876 2.401140 2.686325 30 H 1.104947 4.339409 2.407697 2.608228 3.853356 26 27 28 29 30 26 H 0.000000 27 H 2.544935 0.000000 28 H 2.440306 1.770976 0.000000 29 H 3.817860 2.514077 3.088089 0.000000 30 H 4.321750 2.500862 2.516654 1.769757 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8109632 0.6160958 0.5464081 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 412.8037074851 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_bis_cyclohexane\bis_cyclohexene_IRC_attempt1.chk" B after Tr= 0.000091 0.000179 0.000265 Rot= 1.000000 0.000038 -0.000022 0.000009 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.661582236368E-01 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 1.0015 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.81D-03 Max=9.85D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.29D-03 Max=2.35D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.11D-04 Max=3.91D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.67D-05 Max=1.22D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.30D-05 Max=1.88D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.16D-06 Max=2.51D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.14D-07 Max=5.87D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 65 RMS=7.84D-08 Max=6.06D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 1 RMS=1.17D-08 Max=7.69D-08 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.59D-09 Max=9.47D-09 NDo= 93 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 0.000227182 0.000008852 0.000010605 2 6 0.000235245 0.000063564 0.000148457 3 6 0.000055562 0.000025651 0.000077464 4 6 -0.000098762 -0.000028829 0.000016532 5 6 -0.000043265 -0.000075166 -0.000108228 6 6 0.000013326 -0.000029561 -0.000027712 7 1 -0.000003844 0.000007046 0.000012808 8 1 0.000007606 0.000012440 0.000024986 9 1 0.000035357 0.000006579 0.000020538 10 1 0.000031062 -0.000001607 -0.000006542 11 1 0.000022546 0.000005166 0.000006581 12 1 -0.000016819 -0.000001103 0.000006471 13 1 -0.000012283 -0.000005243 -0.000001835 14 1 -0.000008532 0.000001528 0.000003233 15 1 0.000009283 -0.000005970 0.000002171 16 6 -0.000131868 0.000059804 0.000038592 17 6 -0.000075596 -0.000035995 -0.000098231 18 6 -0.000022957 -0.000082005 -0.000200871 19 6 0.000070044 -0.000079097 -0.000346117 20 6 -0.000181241 0.000027400 0.000059985 21 6 -0.000082542 0.000140196 0.000345146 22 1 -0.000009014 -0.000002306 -0.000005088 23 1 -0.000021847 0.000023948 0.000004001 24 1 -0.000003222 -0.000001787 -0.000001160 25 1 0.000045710 -0.000012287 -0.000071451 26 1 -0.000027502 -0.000054670 -0.000034650 27 1 -0.000006296 0.000000838 0.000017341 28 1 -0.000051481 0.000009338 0.000023939 29 1 0.000038460 -0.000004415 0.000008225 30 1 0.000005690 0.000027693 0.000074808 ------------------------------------------------------------------- Cartesian Forces: Max 0.000346117 RMS 0.000082025 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt140 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 13 Maximum DWI gradient std dev = 0.050185570 at pt 143 Point Number: 55 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17515 NET REACTION COORDINATE UP TO THIS POINT = 9.63415 # OF POINTS ALONG THE PATH = 140 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.910197 -1.565556 -0.516945 2 6 0 2.796476 -0.362606 -1.032299 3 6 0 2.367154 1.069779 -0.595840 4 6 0 1.758410 1.230464 0.850577 5 6 0 0.858698 0.029630 0.895406 6 6 0 1.659553 -1.091734 0.870910 7 1 0 3.240714 1.738572 -0.676855 8 1 0 3.832182 -0.538354 -0.689731 9 1 0 2.813790 -0.401750 -2.134838 10 1 0 0.998897 -1.667465 -1.130618 11 1 0 2.462092 -2.513960 -0.587067 12 1 0 2.555951 1.208154 1.612872 13 1 0 1.247223 2.198023 0.956393 14 1 0 2.458502 -1.239727 1.588831 15 1 0 1.612015 1.439005 -1.315976 16 6 0 -2.707024 -1.160594 0.101241 17 6 0 -1.282880 -1.059584 0.551828 18 6 0 -0.527513 0.053923 0.440639 19 6 0 -1.098519 1.346984 -0.084588 20 6 0 -2.365432 1.124050 -0.923778 21 6 0 -3.349299 0.203885 -0.191366 22 1 0 -0.870804 -1.978883 0.968506 23 1 0 -2.741103 -1.794719 -0.810767 24 1 0 -3.305995 -1.697538 0.864416 25 1 0 -1.326490 2.007973 0.777257 26 1 0 -0.346055 1.882856 -0.696970 27 1 0 -2.844015 2.093714 -1.150892 28 1 0 -2.090475 0.676085 -1.898322 29 1 0 -3.664289 0.677102 0.758723 30 1 0 -4.268151 0.070334 -0.790287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.580560 0.000000 3 C 2.675822 1.557736 0.000000 4 C 3.116229 2.675944 1.577502 0.000000 5 C 2.375921 2.761318 2.362449 1.501164 0.000000 6 C 1.487773 2.333758 2.706325 2.324390 1.378197 7 H 3.565544 2.176841 1.103156 2.188252 3.326633 8 H 2.186099 1.104955 2.177433 3.130783 3.417144 9 H 2.188264 1.103369 2.175637 3.562394 3.631920 10 H 1.103381 2.223425 3.106545 3.591655 2.646613 11 H 1.099535 2.222244 3.585008 4.072186 3.352379 12 H 3.556203 3.085784 2.221081 1.103478 2.187314 13 H 4.095703 3.593314 2.221848 1.099400 2.203769 14 H 2.200249 2.784581 3.180401 2.671515 2.156729 15 H 3.123260 2.174678 1.106869 2.181483 2.728375 16 C 4.675989 5.675404 5.586392 5.120426 3.842097 17 C 3.405000 4.431296 4.378822 3.818771 2.427095 18 C 3.079303 3.659501 3.238109 2.603409 1.459104 19 C 4.209774 4.357964 3.514131 3.008347 2.554704 20 C 5.067593 5.372823 4.744245 4.490627 3.860337 21 C 5.558707 6.228855 5.795793 5.313022 4.349561 22 H 3.179838 4.479343 4.714435 4.150492 2.651537 23 H 4.666202 5.724056 5.860532 5.670750 4.381534 24 H 5.397614 6.528379 6.478813 5.849921 4.508740 25 H 4.992115 5.088516 4.050755 3.182217 2.950059 26 H 4.124879 3.876860 2.834224 2.692450 2.724250 27 H 6.032800 6.153269 5.339739 5.092484 4.707214 28 H 4.789419 5.070618 4.660677 4.762110 4.113447 29 H 6.142616 6.784559 6.194138 5.451634 4.571139 30 H 6.397096 7.082018 6.712971 6.352777 5.397018 6 7 8 9 10 6 C 0.000000 7 H 3.592531 0.000000 8 H 2.731693 2.352529 0.000000 9 H 3.292849 2.624682 1.773166 0.000000 10 H 2.184959 4.102771 3.081685 2.429882 0.000000 11 H 2.189176 4.324158 2.406389 2.642105 1.775653 12 H 2.577503 2.448079 3.159278 4.087003 4.268529 13 H 3.316599 2.617748 4.108467 4.332281 4.399918 14 H 1.084266 3.823016 2.751503 3.833294 3.115897 15 H 3.345052 1.775070 3.038301 2.345886 3.171818 16 C 4.434425 6.662296 6.616195 6.004604 3.938051 17 C 2.959858 5.459143 5.289330 4.943038 2.899423 18 C 2.506176 4.276256 4.542628 4.243232 2.786028 19 C 3.803589 4.396938 5.313428 4.750553 3.818408 20 C 4.932657 5.645129 6.420965 5.533450 4.376534 21 C 5.281634 6.783748 7.236917 6.490573 4.826070 22 H 2.683145 5.781978 5.190661 5.068957 2.828265 23 H 4.763192 6.948684 6.693369 5.877955 3.755808 24 H 5.002370 7.552600 7.396801 6.937316 4.744803 25 H 4.305045 4.800664 5.936981 5.606155 4.749343 26 H 3.915214 3.589726 4.829076 4.155900 3.821220 27 H 5.875108 6.113490 7.191110 6.261489 5.377253 28 H 4.985634 5.571574 6.165503 5.026876 3.952950 29 H 5.611120 7.132087 7.731264 7.176498 5.550847 30 H 6.264795 7.692785 8.123793 7.223889 5.556759 11 12 13 14 15 11 H 0.000000 12 H 4.324659 0.000000 13 H 5.104994 1.767364 0.000000 14 H 2.521551 2.449937 3.699365 0.000000 15 H 4.108513 3.085848 2.423394 4.041046 0.000000 16 C 5.387497 5.966146 5.258104 5.376044 5.236460 17 C 4.175776 4.583129 4.144526 3.886614 4.255826 18 C 4.072829 3.494871 2.830698 3.450820 3.095437 19 C 5.276109 4.031848 2.703778 4.705721 2.978553 20 C 6.054212 5.537299 4.211856 5.930513 4.009127 21 C 6.427715 6.255862 5.140229 6.243691 5.234970 22 H 3.716760 4.723882 4.683239 3.466329 4.802625 23 H 5.257431 6.553629 5.913678 5.753432 5.446269 24 H 6.003680 6.585259 5.992966 5.827847 6.227265 25 H 6.054966 4.051088 2.586930 5.052957 3.652418 26 H 5.218214 3.769912 2.317644 4.779221 2.101002 27 H 7.050059 6.130436 4.603233 6.836271 4.506895 28 H 5.711536 5.848150 4.648217 6.043490 3.824867 29 H 7.037512 6.301030 5.145408 6.469303 5.720512 30 H 7.212215 7.323809 6.164195 7.254263 6.060195 16 17 18 19 20 16 C 0.000000 17 C 1.497137 0.000000 18 C 2.518038 1.350126 0.000000 19 C 2.984924 2.496115 1.507952 0.000000 20 C 2.527241 2.849138 2.526807 1.535906 0.000000 21 C 1.536209 2.533531 2.895583 2.526675 1.533338 22 H 2.189395 1.090201 2.128096 3.496034 3.929738 23 H 1.111320 2.126853 3.143800 3.618800 2.945014 24 H 1.108833 2.144222 3.311671 3.878488 3.470396 25 H 3.521745 3.076138 2.137753 1.109799 2.180422 26 H 3.933688 3.330930 2.161499 1.108320 2.169127 27 H 3.489574 3.908924 3.472737 2.177468 1.104931 28 H 2.784201 3.109340 2.881090 2.173410 1.107254 29 H 2.173883 2.954656 3.213860 2.782641 2.172004 30 H 2.178790 3.462634 3.937998 3.489185 2.179100 21 22 23 24 25 21 C 0.000000 22 H 3.500388 0.000000 23 H 2.178985 2.588001 0.000000 24 H 2.175306 2.453598 1.770532 0.000000 25 H 2.878319 4.017368 4.356996 4.202005 0.000000 26 H 3.477651 4.238184 4.390189 4.900856 1.774895 27 H 2.178866 4.997145 3.904637 4.318389 2.455197 28 H 2.172857 4.093306 2.776863 3.839830 3.084853 29 H 1.107169 3.860288 3.070092 2.403842 2.690142 30 H 1.104912 4.339886 2.410543 2.605601 3.855516 26 27 28 29 30 26 H 0.000000 27 H 2.547609 0.000000 28 H 2.437733 1.770917 0.000000 29 H 3.818843 2.515207 3.088168 0.000000 30 H 4.321664 2.500453 2.517330 1.769816 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8143103 0.6151227 0.5454055 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 412.7431451518 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_bis_cyclohexane\bis_cyclohexene_IRC_attempt1.chk" B after Tr= 0.000097 0.000169 0.000268 Rot= 1.000000 0.000036 -0.000020 0.000011 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.661146121108E-01 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 1.0015 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.81D-03 Max=9.82D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.29D-03 Max=2.35D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.11D-04 Max=3.90D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.67D-05 Max=1.21D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.30D-05 Max=1.88D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.16D-06 Max=2.52D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.15D-07 Max=5.89D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 65 RMS=7.84D-08 Max=6.05D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 1 RMS=1.17D-08 Max=7.65D-08 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.59D-09 Max=9.46D-09 NDo= 93 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 0.000191243 0.000012323 0.000002638 2 6 0.000211035 0.000052843 0.000133120 3 6 0.000067199 0.000022731 0.000077413 4 6 -0.000083762 -0.000025583 0.000015024 5 6 -0.000039141 -0.000061620 -0.000099899 6 6 0.000004973 -0.000025756 -0.000031630 7 1 -0.000001139 0.000005189 0.000013482 8 1 0.000006115 0.000009529 0.000022066 9 1 0.000031559 0.000006072 0.000019392 10 1 0.000027170 0.000000119 -0.000006221 11 1 0.000018344 0.000004245 0.000004929 12 1 -0.000015984 -0.000001173 0.000005733 13 1 -0.000010359 -0.000004647 -0.000002348 14 1 -0.000008419 0.000000918 0.000001946 15 1 0.000011237 -0.000003858 0.000002372 16 6 -0.000114901 0.000050837 0.000037691 17 6 -0.000065744 -0.000027426 -0.000081284 18 6 -0.000023220 -0.000066946 -0.000178239 19 6 0.000053838 -0.000067616 -0.000312620 20 6 -0.000162496 0.000021545 0.000055418 21 6 -0.000071386 0.000118264 0.000305691 22 1 -0.000007672 -0.000001225 -0.000003562 23 1 -0.000018834 0.000021398 0.000004758 24 1 -0.000002468 -0.000001599 -0.000001253 25 1 0.000040502 -0.000014402 -0.000069185 26 1 -0.000030011 -0.000051186 -0.000027654 27 1 -0.000005165 -0.000000382 0.000015813 28 1 -0.000046578 0.000009511 0.000024981 29 1 0.000034966 -0.000005985 0.000003301 30 1 0.000009097 0.000023878 0.000068127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000312620 RMS 0.000072774 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt141 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000029 at pt 11 Maximum DWI gradient std dev = 0.057103878 at pt 143 Point Number: 56 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17517 NET REACTION COORDINATE UP TO THIS POINT = 9.80932 # OF POINTS ALONG THE PATH = 141 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.916378 -1.565245 -0.517101 2 6 0 2.803484 -0.360908 -1.027885 3 6 0 2.369608 1.070585 -0.593169 4 6 0 1.755627 1.229731 0.851146 5 6 0 0.857231 0.027711 0.892104 6 6 0 1.659567 -1.092594 0.869993 7 1 0 3.241937 1.741323 -0.671257 8 1 0 3.837732 -0.535111 -0.680149 9 1 0 2.826402 -0.399806 -2.130320 10 1 0 1.007627 -1.667681 -1.134454 11 1 0 2.469613 -2.512982 -0.585632 12 1 0 2.550522 1.207922 1.616227 13 1 0 1.242977 2.196627 0.955778 14 1 0 2.456185 -1.239593 1.590764 15 1 0 1.616037 1.438135 -1.315849 16 6 0 -2.710515 -1.159259 0.102719 17 6 0 -1.284929 -1.060664 0.549372 18 6 0 -0.528168 0.051497 0.434774 19 6 0 -1.096327 1.344160 -0.094651 20 6 0 -2.371389 1.124766 -0.922370 21 6 0 -3.351559 0.207576 -0.181326 22 1 0 -0.873681 -1.979679 0.967383 23 1 0 -2.748262 -1.789124 -0.812038 24 1 0 -3.307536 -1.698957 0.865426 25 1 0 -1.313241 2.012357 0.764495 26 1 0 -0.345009 1.870864 -0.716526 27 1 0 -2.848986 2.095890 -1.145338 28 1 0 -2.106607 0.675924 -1.899325 29 1 0 -3.655204 0.680532 0.772573 30 1 0 -4.276808 0.078051 -0.771148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.580596 0.000000 3 C 2.675594 1.557690 0.000000 4 C 3.116060 2.675611 1.577449 0.000000 5 C 2.375954 2.761391 2.362395 1.501214 0.000000 6 C 1.487743 2.333635 2.706353 2.324387 1.378157 7 H 3.565706 2.176878 1.103152 2.188277 3.326768 8 H 2.186175 1.104960 2.177432 3.129647 3.416450 9 H 2.188348 1.103359 2.175671 3.562456 3.632555 10 H 1.103380 2.223536 3.105814 3.591254 2.646490 11 H 1.099533 2.222269 3.584970 4.072101 3.352402 12 H 3.555795 3.084889 2.221041 1.103487 2.187347 13 H 4.095670 3.593200 2.221825 1.099384 2.203872 14 H 2.200122 2.783887 3.180249 2.671213 2.156581 15 H 3.122257 2.174743 1.106900 2.181464 2.727662 16 C 4.685844 5.685052 5.591432 5.119945 3.841983 17 C 3.411793 4.437625 4.382153 3.818633 2.427113 18 C 3.081514 3.661879 3.239185 2.603328 1.459126 19 C 4.209453 4.357374 3.512275 3.006870 2.554039 20 C 5.077927 5.384949 4.752722 4.493177 3.862620 21 C 5.568375 6.238942 5.800531 5.309816 4.347243 22 H 3.187455 4.485872 4.717876 4.150551 2.651666 23 H 4.679313 5.736573 5.866723 5.671391 4.382302 24 H 5.405417 6.536020 6.482887 5.849190 4.508589 25 H 4.987200 5.078626 4.036529 3.168274 2.943816 26 H 4.118311 3.871790 2.832810 2.698392 2.725855 27 H 6.042126 6.164420 5.346950 5.092999 4.707927 28 H 4.808096 5.093468 4.679563 4.773745 4.122692 29 H 6.144045 6.785344 6.189972 5.439198 4.560979 30 H 6.412528 7.098530 6.722474 6.352045 5.396971 6 7 8 9 10 6 C 0.000000 7 H 3.593109 0.000000 8 H 2.730957 2.353126 0.000000 9 H 3.292922 2.624113 1.773159 0.000000 10 H 2.184848 4.102194 3.081980 2.430473 0.000000 11 H 2.189182 4.324688 2.406793 2.641755 1.775710 12 H 2.577409 2.448500 3.157279 4.086259 4.268004 13 H 3.316607 2.617324 4.107481 4.332747 4.399697 14 H 1.084307 3.823612 2.749911 3.832594 3.115830 15 H 3.344307 1.775098 3.038707 2.346566 3.170040 16 C 4.437428 6.666640 6.624347 6.018362 3.951414 17 C 2.962073 5.462013 5.294297 4.951821 2.908531 18 C 2.506900 4.276974 4.544034 4.246943 2.788677 19 C 3.803060 4.394399 5.312194 4.751123 3.818246 20 C 4.937394 5.652666 6.431722 5.549820 4.388677 21 C 5.282717 6.787238 7.244744 6.506512 4.840201 22 H 2.685842 5.785266 5.196012 5.077635 2.838024 23 H 4.768998 6.954593 6.705614 5.894485 3.771658 24 H 5.003979 7.555959 7.402579 6.948919 4.756167 25 H 4.299935 4.783774 5.925294 5.597780 4.747117 26 H 3.913752 3.589570 4.825491 4.148808 3.811245 27 H 5.878354 6.119626 7.200747 6.277637 5.388696 28 H 4.998084 5.590183 6.187743 5.054219 3.971897 29 H 5.603593 7.126042 7.728665 7.183671 5.558133 30 H 6.269314 7.701168 8.138182 7.247847 5.577170 11 12 13 14 15 11 H 0.000000 12 H 4.324332 0.000000 13 H 5.104997 1.767316 0.000000 14 H 2.521587 2.449464 3.699012 0.000000 15 H 4.107691 3.085989 2.423793 4.040356 0.000000 16 C 5.398159 5.964290 5.255452 5.377316 5.241931 17 C 4.182589 4.582068 4.143117 3.887473 4.258950 18 C 4.074859 3.494493 2.830191 3.451028 3.095975 19 C 5.275845 4.030531 2.702304 4.704971 2.976084 20 C 6.064809 5.538646 4.211884 5.933929 4.019030 21 C 6.438241 6.250317 5.134111 6.242155 5.241988 22 H 3.724766 4.723024 4.682083 3.467613 4.805548 23 H 5.272708 6.554073 5.911123 5.758621 5.451251 24 H 6.011959 6.582590 5.990902 5.827316 6.232245 25 H 6.050746 4.037478 2.569980 5.046432 3.638439 26 H 5.211270 3.776947 2.329039 4.779668 2.095745 27 H 7.059920 6.129390 4.600978 6.837876 4.516431 28 H 5.730332 5.859265 4.656594 6.055494 3.844411 29 H 7.039647 6.284976 5.130720 6.457971 5.720267 30 H 7.229251 7.320424 6.159438 7.255895 6.072245 16 17 18 19 20 16 C 0.000000 17 C 1.497169 0.000000 18 C 2.517703 1.350083 0.000000 19 C 2.985241 2.496702 1.508003 0.000000 20 C 2.526377 2.850005 2.528084 1.535915 0.000000 21 C 1.536182 2.532452 2.894042 2.526937 1.533335 22 H 2.189679 1.090158 2.128081 3.496483 3.930887 23 H 1.111277 2.127307 3.141854 3.614001 2.940232 24 H 1.108797 2.144352 3.312768 3.882236 3.470734 25 H 3.528381 3.080672 2.137762 1.109807 2.180140 26 H 3.930448 3.328634 2.160818 1.108433 2.169159 27 H 3.488956 3.909239 3.473110 2.177350 1.104941 28 H 2.782226 3.112397 2.886069 2.173489 1.107253 29 H 2.173930 2.949540 3.207513 2.782145 2.172178 30 H 2.178957 3.462916 3.937925 3.489433 2.179244 21 22 23 24 25 21 C 0.000000 22 H 3.499071 0.000000 23 H 2.179123 2.591661 0.000000 24 H 2.175430 2.452111 1.770538 0.000000 25 H 2.882110 4.021284 4.358441 4.214410 0.000000 26 H 3.477400 4.235767 4.379528 4.901302 1.775082 27 H 2.178905 4.997567 3.900586 4.319063 2.452133 28 H 2.172735 4.097602 2.769544 3.837465 3.084060 29 H 1.107163 3.853770 3.071276 2.406546 2.694182 30 H 1.104877 4.340278 2.413394 2.603002 3.857781 26 27 28 29 30 26 H 0.000000 27 H 2.550376 0.000000 28 H 2.435185 1.770855 0.000000 29 H 3.819908 2.516269 3.088238 0.000000 30 H 4.321598 2.500074 2.517937 1.769873 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8176907 0.6141246 0.5443921 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 412.6797357550 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_bis_cyclohexane\bis_cyclohexene_IRC_attempt1.chk" B after Tr= 0.000102 0.000162 0.000272 Rot= 1.000000 0.000034 -0.000019 0.000011 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.660762548555E-01 A.U. after 12 cycles NFock= 11 Conv=0.70D-08 -V/T= 1.0015 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.81D-03 Max=9.80D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.29D-03 Max=2.35D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.11D-04 Max=3.89D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.68D-05 Max=1.21D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.29D-05 Max=1.88D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.16D-06 Max=2.52D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.15D-07 Max=5.91D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 65 RMS=7.84D-08 Max=6.04D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 1 RMS=1.17D-08 Max=7.61D-08 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.59D-09 Max=9.44D-09 NDo= 93 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 0.000160582 0.000014348 -0.000002984 2 6 0.000186560 0.000043905 0.000117403 3 6 0.000071609 0.000020240 0.000074259 4 6 -0.000070570 -0.000022735 0.000012936 5 6 -0.000034484 -0.000050585 -0.000090748 6 6 -0.000000168 -0.000022314 -0.000033795 7 1 0.000000281 0.000003599 0.000013437 8 1 0.000004555 0.000007285 0.000019100 9 1 0.000027736 0.000005531 0.000018207 10 1 0.000023840 0.000001282 -0.000005596 11 1 0.000014883 0.000003562 0.000003627 12 1 -0.000015054 -0.000001209 0.000004702 13 1 -0.000008642 -0.000004186 -0.000002665 14 1 -0.000008053 0.000000515 0.000000833 15 1 0.000012291 -0.000002397 0.000002708 16 6 -0.000099923 0.000043761 0.000037220 17 6 -0.000057083 -0.000020425 -0.000066650 18 6 -0.000022889 -0.000054493 -0.000155625 19 6 0.000039686 -0.000057024 -0.000276611 20 6 -0.000141484 0.000016383 0.000050016 21 6 -0.000060727 0.000099687 0.000265343 22 1 -0.000006520 -0.000000433 -0.000002491 23 1 -0.000016275 0.000018801 0.000005544 24 1 -0.000001918 -0.000001121 -0.000000961 25 1 0.000035218 -0.000016320 -0.000065935 26 1 -0.000031662 -0.000047225 -0.000020718 27 1 -0.000003801 -0.000001396 0.000014019 28 1 -0.000041272 0.000009484 0.000025647 29 1 0.000031262 -0.000006981 -0.000001244 30 1 0.000012020 0.000020462 0.000061022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000276611 RMS 0.000063729 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt142 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000029 at pt 15 Maximum DWI gradient std dev = 0.064937079 at pt 95 Point Number: 57 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17518 NET REACTION COORDINATE UP TO THIS POINT = 9.98449 # OF POINTS ALONG THE PATH = 142 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.922360 -1.564837 -0.517461 2 6 0 2.810594 -0.359255 -1.023427 3 6 0 2.372526 1.071397 -0.590290 4 6 0 1.752899 1.228994 0.851725 5 6 0 0.855728 0.025881 0.888676 6 6 0 1.659421 -1.093450 0.868879 7 1 0 3.243885 1.743773 -0.665030 8 1 0 3.843293 -0.532238 -0.670502 9 1 0 2.839169 -0.397732 -2.125736 10 1 0 1.016191 -1.667490 -1.138562 11 1 0 2.476701 -2.512032 -0.584487 12 1 0 2.544927 1.207656 1.619804 13 1 0 1.238806 2.195257 0.954996 14 1 0 2.453691 -1.239583 1.592476 15 1 0 1.620928 1.437686 -1.315694 16 6 0 -2.713987 -1.157963 0.104395 17 6 0 -1.286981 -1.061664 0.547086 18 6 0 -0.528890 0.049172 0.428917 19 6 0 -1.094329 1.341321 -0.104777 20 6 0 -2.377405 1.125394 -0.920976 21 6 0 -3.353778 0.211127 -0.171354 22 1 0 -0.876502 -1.980319 0.966531 23 1 0 -2.755393 -1.783733 -0.812959 24 1 0 -3.309062 -1.700278 0.866713 25 1 0 -1.300253 2.016662 0.751495 26 1 0 -0.344331 1.858855 -0.736054 27 1 0 -2.854029 2.097941 -1.139836 28 1 0 -2.122769 0.675705 -1.900235 29 1 0 -3.646222 0.683860 0.786142 30 1 0 -4.285225 0.085481 -0.752125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.580629 0.000000 3 C 2.675384 1.557651 0.000000 4 C 3.115907 2.675341 1.577397 0.000000 5 C 2.375986 2.761516 2.362440 1.501254 0.000000 6 C 1.487710 2.333467 2.706336 2.324388 1.378121 7 H 3.565824 2.176905 1.103151 2.188284 3.326929 8 H 2.186244 1.104965 2.177437 3.128715 3.415857 9 H 2.188428 1.103350 2.175705 3.562512 3.633204 10 H 1.103379 2.223649 3.105116 3.590766 2.646308 11 H 1.099530 2.222297 3.584947 4.072084 3.352427 12 H 3.555588 3.084228 2.220991 1.103498 2.187358 13 H 4.095568 3.593078 2.221777 1.099373 2.203937 14 H 2.199986 2.783039 3.179887 2.670897 2.156437 15 H 3.121406 2.174792 1.106923 2.181439 2.727265 16 C 4.695526 5.694814 5.596896 5.119486 3.841803 17 C 3.418525 4.444098 4.385837 3.818480 2.427064 18 C 3.083712 3.664460 3.240670 2.603326 1.459139 19 C 4.209094 4.357098 3.511078 3.005699 2.553440 20 C 5.088039 5.397222 4.761734 4.495844 3.864830 21 C 5.577766 6.249068 5.805698 5.306684 4.344873 22 H 3.195072 4.492489 4.721530 4.150496 2.651701 23 H 4.692185 5.749229 5.873406 5.672071 4.382973 24 H 5.413138 6.543788 6.487333 5.848445 4.508390 25 H 4.982229 5.068963 4.022837 3.154711 2.937733 26 H 4.111853 3.867317 2.832428 2.704837 2.727578 27 H 6.051213 6.175703 5.354687 5.093640 4.708565 28 H 4.826506 5.116444 4.698958 4.785417 4.131796 29 H 6.145333 6.786243 6.186282 5.426968 4.550934 30 H 6.427497 7.114916 6.732300 6.351291 5.396774 6 7 8 9 10 6 C 0.000000 7 H 3.593500 0.000000 8 H 2.730192 2.353624 0.000000 9 H 3.292955 2.623643 1.773150 0.000000 10 H 2.184739 4.101654 3.082268 2.431059 0.000000 11 H 2.189200 4.325151 2.407188 2.641419 1.775764 12 H 2.577421 2.448761 3.155707 4.085697 4.267561 13 H 3.316614 2.616996 4.106680 4.333090 4.399245 14 H 1.084349 3.823762 2.748162 3.831763 3.115779 15 H 3.343724 1.775118 3.039042 2.347134 3.168469 16 C 4.440191 6.671457 6.632489 6.032328 3.964693 17 C 2.964092 5.465204 5.299294 4.960836 2.917711 18 C 2.507559 4.278110 4.545628 4.250858 2.791270 19 C 3.802533 4.392717 5.311344 4.751946 3.817846 20 C 4.941944 5.660990 6.442636 5.566328 4.400459 21 C 5.283576 6.791310 7.252556 6.522494 4.854001 22 H 2.688303 5.788648 5.201276 5.086542 2.848081 23 H 4.774479 6.961071 6.717825 5.911303 3.787397 24 H 5.005404 7.559686 7.408342 6.960756 4.767601 25 H 4.294909 4.767620 5.913968 5.589505 4.744597 26 H 3.912408 3.590764 4.822635 4.142231 3.801071 27 H 5.881423 6.126617 7.210564 6.293877 5.399729 28 H 5.010276 5.609588 6.210093 5.081727 3.990461 29 H 5.596027 7.120597 7.726159 7.190909 5.565198 30 H 6.273463 7.710059 8.152364 7.271678 5.597075 11 12 13 14 15 11 H 0.000000 12 H 4.324307 0.000000 13 H 5.104994 1.767279 0.000000 14 H 2.521671 2.449091 3.698709 0.000000 15 H 4.106979 3.086071 2.424039 4.039643 0.000000 16 C 5.408448 5.962281 5.252826 5.378285 5.248384 17 C 4.189192 4.580835 4.141681 3.888075 4.262937 18 C 4.076803 3.494087 2.829698 3.451166 3.097314 19 C 5.275482 4.029420 2.701083 4.704273 2.974597 20 C 6.075066 5.540007 4.211990 5.937175 4.029888 21 C 6.448315 6.244681 5.128086 6.240381 5.249920 22 H 3.732606 4.721877 4.680822 3.468528 4.809206 23 H 5.287478 6.554398 5.908608 5.763400 5.457331 24 H 6.019966 6.579697 5.988831 5.826517 6.238150 25 H 6.046428 4.024159 2.553454 5.040086 3.625159 26 H 5.204406 3.784433 2.340756 4.780303 2.091796 27 H 7.069437 6.128371 4.598814 6.839334 4.526820 28 H 5.748738 5.870351 4.664930 6.067235 3.864915 29 H 7.041487 6.268945 5.116281 6.446608 5.720912 30 H 7.245607 7.316850 6.154700 7.257130 6.085122 16 17 18 19 20 16 C 0.000000 17 C 1.497196 0.000000 18 C 2.517367 1.350045 0.000000 19 C 2.985542 2.497273 1.508045 0.000000 20 C 2.525547 2.850868 2.529322 1.535932 0.000000 21 C 1.536157 2.531364 2.892499 2.527228 1.533337 22 H 2.189954 1.090117 2.128073 3.496919 3.932028 23 H 1.111234 2.127754 3.139922 3.609240 2.935568 24 H 1.108760 2.144482 3.313850 3.885892 3.471057 25 H 3.534915 3.085133 2.137773 1.109816 2.179856 26 H 3.927189 3.326329 2.160132 1.108535 2.169228 27 H 3.488357 3.909532 3.473429 2.177237 1.104952 28 H 2.780363 3.115505 2.891010 2.173569 1.107252 29 H 2.173971 2.944490 3.201281 2.781753 2.172349 30 H 2.179120 3.463142 3.937795 3.489700 2.179382 21 22 23 24 25 21 C 0.000000 22 H 3.497731 0.000000 23 H 2.179263 2.595277 0.000000 24 H 2.175558 2.450661 1.770540 0.000000 25 H 2.885926 4.025129 4.359810 4.226610 0.000000 26 H 3.477164 4.233351 4.368933 4.901624 1.775244 27 H 2.178939 4.997960 3.896661 4.319694 2.449073 28 H 2.172613 4.101950 2.762465 3.835177 3.083240 29 H 1.107158 3.847303 3.072412 2.409208 2.698357 30 H 1.104841 4.340587 2.416205 2.600473 3.860102 26 27 28 29 30 26 H 0.000000 27 H 2.553191 0.000000 28 H 2.432695 1.770792 0.000000 29 H 3.821018 2.517258 3.088300 0.000000 30 H 4.321546 2.499728 2.518479 1.769928 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8211031 0.6131008 0.5433678 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 412.6134850390 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_bis_cyclohexane\bis_cyclohexene_IRC_attempt1.chk" B after Tr= 0.000106 0.000157 0.000276 Rot= 1.000000 0.000034 -0.000017 0.000012 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.660431003483E-01 A.U. after 12 cycles NFock= 11 Conv=0.72D-08 -V/T= 1.0015 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.81D-03 Max=9.77D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.29D-03 Max=2.34D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.10D-04 Max=3.88D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.68D-05 Max=1.21D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.29D-05 Max=1.88D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.16D-06 Max=2.52D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.15D-07 Max=5.93D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 64 RMS=7.84D-08 Max=6.02D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 1 RMS=1.17D-08 Max=7.57D-08 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.59D-09 Max=9.43D-09 NDo= 93 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 0.000133760 0.000015287 -0.000006684 2 6 0.000161724 0.000036299 0.000101363 3 6 0.000070142 0.000017937 0.000068490 4 6 -0.000058630 -0.000020202 0.000010485 5 6 -0.000029363 -0.000041447 -0.000080707 6 6 -0.000002873 -0.000019176 -0.000034457 7 1 0.000000701 0.000002238 0.000012767 8 1 0.000002891 0.000005564 0.000016098 9 1 0.000023889 0.000004967 0.000017033 10 1 0.000020918 0.000002023 -0.000004731 11 1 0.000011971 0.000003049 0.000002599 12 1 -0.000013996 -0.000001233 0.000003451 13 1 -0.000007064 -0.000003817 -0.000002805 14 1 -0.000007498 0.000000262 -0.000000138 15 1 0.000012550 -0.000001461 0.000003113 16 6 -0.000086141 0.000037967 0.000036560 17 6 -0.000049249 -0.000014553 -0.000053731 18 6 -0.000022048 -0.000043954 -0.000132912 19 6 0.000027395 -0.000046977 -0.000238701 20 6 -0.000118896 0.000011787 0.000043958 21 6 -0.000050536 0.000083622 0.000224483 22 1 -0.000005505 0.000000132 -0.000001738 23 1 -0.000013979 0.000016206 0.000006255 24 1 -0.000001512 -0.000000515 -0.000000462 25 1 0.000029929 -0.000018001 -0.000061860 26 1 -0.000032547 -0.000042884 -0.000013919 27 1 -0.000002312 -0.000002225 0.000012024 28 1 -0.000035674 0.000009300 0.000025964 29 1 0.000027430 -0.000007571 -0.000005431 30 1 0.000014520 0.000017376 0.000053632 ------------------------------------------------------------------- Cartesian Forces: Max 0.000238701 RMS 0.000054764 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt143 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000029 at pt 19 Maximum DWI gradient std dev = 0.074359679 at pt 95 Point Number: 58 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17518 NET REACTION COORDINATE UP TO THIS POINT = 10.15968 # OF POINTS ALONG THE PATH = 143 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.928222 -1.564342 -0.518020 2 6 0 2.817820 -0.357615 -1.018928 3 6 0 2.375821 1.072225 -0.587232 4 6 0 1.750202 1.228238 0.852308 5 6 0 0.854193 0.024100 0.885122 6 6 0 1.659156 -1.094317 0.867569 7 1 0 3.246406 1.746008 -0.658268 8 1 0 3.848884 -0.529635 -0.660775 9 1 0 2.852124 -0.395518 -2.121084 10 1 0 1.024677 -1.666960 -1.142937 11 1 0 2.483487 -2.511092 -0.583614 12 1 0 2.539167 1.207348 1.623561 13 1 0 1.234671 2.193886 0.954078 14 1 0 2.451064 -1.239675 1.593974 15 1 0 1.626531 1.437584 -1.315510 16 6 0 -2.717489 -1.156669 0.106317 17 6 0 -1.289062 -1.062596 0.544963 18 6 0 -0.529676 0.046912 0.423077 19 6 0 -1.092518 1.338453 -0.114917 20 6 0 -2.383424 1.125927 -0.919621 21 6 0 -3.355962 0.214585 -0.161491 22 1 0 -0.879304 -1.980844 0.965900 23 1 0 -2.762610 -1.778579 -0.813432 24 1 0 -3.310620 -1.701372 0.868394 25 1 0 -1.287574 2.020829 0.738328 26 1 0 -0.343992 1.846866 -0.755447 27 1 0 -2.859054 2.099865 -1.134475 28 1 0 -2.138857 0.675378 -1.901047 29 1 0 -3.637393 0.687183 0.799359 30 1 0 -4.293385 0.092669 -0.733305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.580659 0.000000 3 C 2.675186 1.557616 0.000000 4 C 3.115765 2.675119 1.577344 0.000000 5 C 2.376025 2.761693 2.362571 1.501285 0.000000 6 C 1.487675 2.333260 2.706281 2.324389 1.378089 7 H 3.565908 2.176923 1.103154 2.188276 3.327116 8 H 2.186308 1.104970 2.177448 3.127939 3.415347 9 H 2.188506 1.103341 2.175738 3.562566 3.633880 10 H 1.103379 2.223763 3.104437 3.590204 2.646086 11 H 1.099526 2.222327 3.584935 4.072121 3.352459 12 H 3.555544 3.083749 2.220934 1.103510 2.187352 13 H 4.095408 3.592948 2.221707 1.099366 2.203971 14 H 2.199839 2.782049 3.179339 2.670556 2.156292 15 H 3.120667 2.174826 1.106938 2.181411 2.727127 16 C 4.705170 5.704762 5.602748 5.119038 3.841571 17 C 3.425288 4.450756 4.389839 3.818312 2.426965 18 C 3.085946 3.667254 3.242514 2.603385 1.459143 19 C 4.208750 4.357135 3.510460 3.004784 2.552897 20 C 5.097953 5.409593 4.771140 4.498563 3.866948 21 C 5.586975 6.259249 5.811208 5.303602 4.342475 22 H 3.202763 4.499237 4.725387 4.150351 2.651667 23 H 4.705005 5.762167 5.880623 5.672840 4.383606 24 H 5.420921 6.551751 6.492095 5.847632 4.508126 25 H 4.977269 5.059566 4.009666 3.141541 2.931833 26 H 4.105565 3.863446 2.832975 2.711683 2.729394 27 H 6.060069 6.187039 5.362782 5.094338 4.709116 28 H 4.844609 5.139441 4.718677 4.797020 4.140682 29 H 6.146619 6.787308 6.183011 5.414954 4.541077 30 H 6.442082 7.131169 6.742341 6.350483 5.396440 6 7 8 9 10 6 C 0.000000 7 H 3.593743 0.000000 8 H 2.729397 2.354048 0.000000 9 H 3.292953 2.623247 1.773139 0.000000 10 H 2.184632 4.101138 3.082554 2.431645 0.000000 11 H 2.189225 4.325566 2.407578 2.641091 1.775818 12 H 2.577519 2.448895 3.154466 4.085277 4.267182 13 H 3.316617 2.616741 4.106024 4.333335 4.398602 14 H 1.084394 3.823541 2.746260 3.830810 3.115740 15 H 3.343264 1.775130 3.039323 2.347614 3.167049 16 C 4.442793 6.676688 6.640697 6.046590 3.978044 17 C 2.965985 5.468683 5.304370 4.970133 2.927054 18 C 2.508179 4.279606 4.547409 4.255005 2.793881 19 C 3.802020 4.391764 5.310854 4.753058 3.817309 20 C 4.946310 5.669902 6.453647 5.582945 4.411943 21 C 5.284278 6.795830 7.260369 6.538544 4.867591 22 H 2.690609 5.792135 5.206519 5.095712 2.858471 23 H 4.779748 6.968147 6.730158 5.928579 3.803232 24 H 5.006715 7.563711 7.414164 6.972922 4.779271 25 H 4.289995 4.752155 5.903013 5.581404 4.741882 26 H 3.911181 3.593129 4.820470 4.136231 3.790828 27 H 5.884318 6.134217 7.220464 6.310141 5.410398 28 H 5.022147 5.629547 6.232446 5.109318 4.008644 29 H 5.588544 7.115650 7.723793 7.198268 5.572199 30 H 6.277298 7.719301 8.166338 7.295379 5.616571 11 12 13 14 15 11 H 0.000000 12 H 4.324525 0.000000 13 H 5.104984 1.767251 0.000000 14 H 2.521793 2.448787 3.698435 0.000000 15 H 4.106347 3.086106 2.424165 4.038893 0.000000 16 C 5.418544 5.960121 5.250189 5.379029 5.255687 17 C 4.195706 4.579450 4.140203 3.888486 4.267662 18 C 4.078721 3.493648 2.829201 3.451249 3.099335 19 C 5.275082 4.028477 2.700059 4.703618 2.973966 20 C 6.085034 5.541328 4.212113 5.940245 4.041484 21 C 6.458070 6.238954 5.122112 6.238436 5.258585 22 H 3.740390 4.720491 4.679466 3.469172 4.813489 23 H 5.301974 6.554658 5.906169 5.767878 5.464462 24 H 6.027906 6.576545 5.986656 5.825516 6.244833 25 H 6.042081 4.011152 2.537364 5.033928 3.612538 26 H 5.197688 3.792265 2.352674 4.781093 2.089053 27 H 7.078638 6.127328 4.596681 6.840637 4.537825 28 H 5.766740 5.881307 4.673146 6.078649 3.886124 29 H 7.043206 6.252982 5.102068 6.435332 5.722295 30 H 7.261403 7.313077 6.149941 7.258027 6.098619 16 17 18 19 20 16 C 0.000000 17 C 1.497219 0.000000 18 C 2.517036 1.350012 0.000000 19 C 2.985819 2.497821 1.508080 0.000000 20 C 2.524756 2.851713 2.530512 1.535955 0.000000 21 C 1.536134 2.530286 2.890973 2.527534 1.533341 22 H 2.190222 1.090077 2.128072 3.497336 3.933141 23 H 1.111192 2.128195 3.138052 3.604584 2.931077 24 H 1.108723 2.144607 3.314884 3.889398 3.471356 25 H 3.541269 3.089483 2.137789 1.109824 2.179571 26 H 3.923945 3.324032 2.159451 1.108626 2.169329 27 H 3.487781 3.909802 3.473699 2.177131 1.104962 28 H 2.778618 3.118601 2.895856 2.173650 1.107250 29 H 2.174011 2.939576 3.195222 2.781446 2.172516 30 H 2.179280 3.463317 3.937616 3.489976 2.179515 21 22 23 24 25 21 C 0.000000 22 H 3.496392 0.000000 23 H 2.179403 2.598803 0.000000 24 H 2.175686 2.449268 1.770540 0.000000 25 H 2.889709 4.028878 4.361100 4.238445 0.000000 26 H 3.476936 4.230952 4.358546 4.901809 1.775380 27 H 2.178967 4.998317 3.892904 4.320278 2.446055 28 H 2.172494 4.106260 2.755700 3.832985 3.082405 29 H 1.107152 3.840985 3.073487 2.411793 2.702588 30 H 1.104806 4.340819 2.418938 2.598047 3.862434 26 27 28 29 30 26 H 0.000000 27 H 2.556014 0.000000 28 H 2.430293 1.770728 0.000000 29 H 3.822142 2.518173 3.088355 0.000000 30 H 4.321504 2.499415 2.518960 1.769981 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8245492 0.6120500 0.5423320 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 412.5443670846 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_bis_cyclohexane\bis_cyclohexene_IRC_attempt1.chk" B after Tr= 0.000109 0.000154 0.000280 Rot= 1.000000 0.000034 -0.000016 0.000012 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.660151413381E-01 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 1.0015 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.81D-03 Max=9.75D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.29D-03 Max=2.34D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.10D-04 Max=3.87D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.68D-05 Max=1.21D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.29D-05 Max=1.88D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.16D-06 Max=2.52D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.16D-07 Max=5.94D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 64 RMS=7.84D-08 Max=6.02D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 1 RMS=1.17D-08 Max=7.54D-08 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.60D-09 Max=9.41D-09 NDo= 93 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 0.000109482 0.000015423 -0.000008797 2 6 0.000136311 0.000029627 0.000084977 3 6 0.000064045 0.000015675 0.000060634 4 6 -0.000047483 -0.000017893 0.000007909 5 6 -0.000023842 -0.000033624 -0.000069712 6 6 -0.000003800 -0.000016261 -0.000033790 7 1 0.000000385 0.000001069 0.000011578 8 1 0.000001105 0.000004229 0.000013047 9 1 0.000019985 0.000004380 0.000015895 10 1 0.000018263 0.000002452 -0.000003662 11 1 0.000009442 0.000002652 0.000001785 12 1 -0.000012788 -0.000001254 0.000002047 13 1 -0.000005578 -0.000003503 -0.000002784 14 1 -0.000006803 0.000000105 -0.000000991 15 1 0.000012130 -0.000000915 0.000003539 16 6 -0.000072875 0.000032919 0.000035169 17 6 -0.000041889 -0.000009460 -0.000042077 18 6 -0.000020734 -0.000034764 -0.000110056 19 6 0.000016856 -0.000037222 -0.000199538 20 6 -0.000095360 0.000007644 0.000037416 21 6 -0.000040741 0.000069340 0.000183504 22 1 -0.000004585 0.000000539 -0.000001190 23 1 -0.000011791 0.000013659 0.000006816 24 1 -0.000001186 0.000000097 0.000000089 25 1 0.000024709 -0.000019414 -0.000057126 26 1 -0.000032758 -0.000038266 -0.000007330 27 1 -0.000000795 -0.000002892 0.000009888 28 1 -0.000029889 0.000008996 0.000025952 29 1 0.000023549 -0.000007896 -0.000009267 30 1 0.000016636 0.000014561 0.000046075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000199538 RMS 0.000045823 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt144 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 21 Maximum DWI gradient std dev = 0.086502755 at pt 190 Point Number: 59 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17519 NET REACTION COORDINATE UP TO THIS POINT = 10.33486 # OF POINTS ALONG THE PATH = 144 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001447 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.087930 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.02191 -10.33486 2 -0.02189 -10.15968 3 -0.02185 -9.98449 4 -0.02182 -9.80932 5 -0.02177 -9.63415 6 -0.02172 -9.45900 7 -0.02167 -9.28386 8 -0.02161 -9.10874 9 -0.02154 -8.93364 10 -0.02146 -8.75854 11 -0.02138 -8.58343 12 -0.02129 -8.40832 13 -0.02118 -8.23320 14 -0.02107 -8.05806 15 -0.02094 -7.88291 16 -0.02079 -7.70775 17 -0.02063 -7.53259 18 -0.02046 -7.35741 19 -0.02027 -7.18224 20 -0.02006 -7.00705 21 -0.01984 -6.83187 22 -0.01960 -6.65669 23 -0.01935 -6.48150 24 -0.01908 -6.30631 25 -0.01879 -6.13112 26 -0.01848 -5.95593 27 -0.01815 -5.78074 28 -0.01781 -5.60555 29 -0.01745 -5.43035 30 -0.01708 -5.25516 31 -0.01668 -5.07997 32 -0.01627 -4.90478 33 -0.01584 -4.72959 34 -0.01540 -4.55440 35 -0.01493 -4.37920 36 -0.01445 -4.20401 37 -0.01396 -4.02882 38 -0.01344 -3.85363 39 -0.01291 -3.67845 40 -0.01237 -3.50326 41 -0.01180 -3.32808 42 -0.01122 -3.15289 43 -0.01062 -2.97771 44 -0.01001 -2.80253 45 -0.00937 -2.62736 46 -0.00872 -2.45219 47 -0.00805 -2.27703 48 -0.00737 -2.10187 49 -0.00666 -1.92672 50 -0.00594 -1.75157 51 -0.00520 -1.57642 52 -0.00445 -1.40127 53 -0.00370 -1.22613 54 -0.00296 -1.05098 55 -0.00223 -0.87583 56 -0.00156 -0.70067 57 -0.00095 -0.52552 58 -0.00046 -0.35036 59 -0.00013 -0.17521 60 0.00000 0.00000 61 -0.00014 0.17521 62 -0.00058 0.35037 63 -0.00136 0.52554 64 -0.00251 0.70071 65 -0.00401 0.87589 66 -0.00584 1.05108 67 -0.00799 1.22626 68 -0.01039 1.40144 69 -0.01302 1.57662 70 -0.01583 1.75180 71 -0.01877 1.92698 72 -0.02180 2.10216 73 -0.02490 2.27734 74 -0.02802 2.45252 75 -0.03112 2.62770 76 -0.03418 2.80287 77 -0.03717 2.97805 78 -0.04006 3.15322 79 -0.04281 3.32838 80 -0.04540 3.50354 81 -0.04780 3.67867 82 -0.05002 3.85378 83 -0.05203 4.02887 84 -0.05386 4.20392 85 -0.05551 4.37896 86 -0.05701 4.55400 87 -0.05838 4.72907 88 -0.05966 4.90416 89 -0.06084 5.07927 90 -0.06195 5.25440 91 -0.06300 5.42955 92 -0.06399 5.60470 93 -0.06492 5.77985 94 -0.06581 5.95501 95 -0.06665 6.13018 96 -0.06745 6.30535 97 -0.06822 6.48052 98 -0.06895 6.65569 99 -0.06964 6.83087 100 -0.07031 7.00604 101 -0.07094 7.18122 102 -0.07155 7.35640 103 -0.07213 7.53158 104 -0.07269 7.70676 105 -0.07322 7.88193 106 -0.07372 8.05711 107 -0.07421 8.23229 108 -0.07467 8.40747 109 -0.07511 8.58265 110 -0.07554 8.75783 111 -0.07594 8.93301 112 -0.07633 9.10819 113 -0.07670 9.28337 114 -0.07706 9.45855 115 -0.07740 9.63373 116 -0.07772 9.80891 117 -0.07803 9.98410 118 -0.07833 10.15928 119 -0.07862 10.33446 120 -0.07889 10.50965 121 -0.07915 10.68483 122 -0.07940 10.86002 123 -0.07964 11.03520 124 -0.07986 11.21039 125 -0.08008 11.38558 126 -0.08028 11.56077 127 -0.08048 11.73596 128 -0.08066 11.91115 129 -0.08084 12.08634 130 -0.08100 12.26153 131 -0.08116 12.43672 132 -0.08130 12.61191 133 -0.08144 12.78711 134 -0.08157 12.96230 135 -0.08168 13.13749 136 -0.08179 13.31269 137 -0.08189 13.48788 138 -0.08198 13.66308 139 -0.08206 13.83827 140 -0.08213 14.01347 141 -0.08219 14.18866 142 -0.08224 14.36386 143 -0.08228 14.53905 144 -0.08232 14.71423 145 -0.08234 14.88940 -------------------------------------------------------------------------- Total number of points: 144 Total number of gradient calculations: 145 Total number of Hessian calculations: 145 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.928222 -1.564342 -0.518020 2 6 0 2.817820 -0.357615 -1.018928 3 6 0 2.375821 1.072225 -0.587232 4 6 0 1.750202 1.228238 0.852308 5 6 0 0.854193 0.024100 0.885122 6 6 0 1.659156 -1.094317 0.867569 7 1 0 3.246406 1.746008 -0.658268 8 1 0 3.848884 -0.529635 -0.660775 9 1 0 2.852124 -0.395518 -2.121084 10 1 0 1.024677 -1.666960 -1.142937 11 1 0 2.483487 -2.511092 -0.583614 12 1 0 2.539167 1.207348 1.623561 13 1 0 1.234671 2.193886 0.954078 14 1 0 2.451064 -1.239675 1.593974 15 1 0 1.626531 1.437584 -1.315510 16 6 0 -2.717489 -1.156669 0.106317 17 6 0 -1.289062 -1.062596 0.544963 18 6 0 -0.529676 0.046912 0.423077 19 6 0 -1.092518 1.338453 -0.114917 20 6 0 -2.383424 1.125927 -0.919621 21 6 0 -3.355962 0.214585 -0.161491 22 1 0 -0.879304 -1.980844 0.965900 23 1 0 -2.762610 -1.778579 -0.813432 24 1 0 -3.310620 -1.701372 0.868394 25 1 0 -1.287574 2.020829 0.738328 26 1 0 -0.343992 1.846866 -0.755447 27 1 0 -2.859054 2.099865 -1.134475 28 1 0 -2.138857 0.675378 -1.901047 29 1 0 -3.637393 0.687183 0.799359 30 1 0 -4.293385 0.092669 -0.733305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.580659 0.000000 3 C 2.675186 1.557616 0.000000 4 C 3.115765 2.675119 1.577344 0.000000 5 C 2.376025 2.761693 2.362571 1.501285 0.000000 6 C 1.487675 2.333260 2.706281 2.324389 1.378089 7 H 3.565908 2.176923 1.103154 2.188276 3.327116 8 H 2.186308 1.104970 2.177448 3.127939 3.415347 9 H 2.188506 1.103341 2.175738 3.562566 3.633880 10 H 1.103379 2.223763 3.104437 3.590204 2.646086 11 H 1.099526 2.222327 3.584935 4.072121 3.352459 12 H 3.555544 3.083749 2.220934 1.103510 2.187352 13 H 4.095408 3.592948 2.221707 1.099366 2.203971 14 H 2.199839 2.782049 3.179339 2.670556 2.156292 15 H 3.120667 2.174826 1.106938 2.181411 2.727127 16 C 4.705170 5.704762 5.602748 5.119038 3.841571 17 C 3.425288 4.450756 4.389839 3.818312 2.426965 18 C 3.085946 3.667254 3.242514 2.603385 1.459143 19 C 4.208750 4.357135 3.510460 3.004784 2.552897 20 C 5.097953 5.409593 4.771140 4.498563 3.866948 21 C 5.586975 6.259249 5.811208 5.303602 4.342475 22 H 3.202763 4.499237 4.725387 4.150351 2.651667 23 H 4.705005 5.762167 5.880623 5.672840 4.383606 24 H 5.420921 6.551751 6.492095 5.847632 4.508126 25 H 4.977269 5.059566 4.009666 3.141541 2.931833 26 H 4.105565 3.863446 2.832975 2.711683 2.729394 27 H 6.060069 6.187039 5.362782 5.094338 4.709116 28 H 4.844609 5.139441 4.718677 4.797020 4.140682 29 H 6.146619 6.787308 6.183011 5.414954 4.541077 30 H 6.442082 7.131169 6.742341 6.350483 5.396440 6 7 8 9 10 6 C 0.000000 7 H 3.593743 0.000000 8 H 2.729397 2.354048 0.000000 9 H 3.292953 2.623247 1.773139 0.000000 10 H 2.184632 4.101138 3.082554 2.431645 0.000000 11 H 2.189225 4.325566 2.407578 2.641091 1.775818 12 H 2.577519 2.448895 3.154466 4.085277 4.267182 13 H 3.316617 2.616741 4.106024 4.333335 4.398602 14 H 1.084394 3.823541 2.746260 3.830810 3.115740 15 H 3.343264 1.775130 3.039323 2.347614 3.167049 16 C 4.442793 6.676688 6.640697 6.046590 3.978044 17 C 2.965985 5.468683 5.304370 4.970133 2.927054 18 C 2.508179 4.279606 4.547409 4.255005 2.793881 19 C 3.802020 4.391764 5.310854 4.753058 3.817309 20 C 4.946310 5.669902 6.453647 5.582945 4.411943 21 C 5.284278 6.795830 7.260369 6.538544 4.867591 22 H 2.690609 5.792135 5.206519 5.095712 2.858471 23 H 4.779748 6.968147 6.730158 5.928579 3.803232 24 H 5.006715 7.563711 7.414164 6.972922 4.779271 25 H 4.289995 4.752155 5.903013 5.581404 4.741882 26 H 3.911181 3.593129 4.820470 4.136231 3.790828 27 H 5.884318 6.134217 7.220464 6.310141 5.410398 28 H 5.022147 5.629547 6.232446 5.109318 4.008644 29 H 5.588544 7.115650 7.723793 7.198268 5.572199 30 H 6.277298 7.719301 8.166338 7.295379 5.616571 11 12 13 14 15 11 H 0.000000 12 H 4.324525 0.000000 13 H 5.104984 1.767251 0.000000 14 H 2.521793 2.448787 3.698435 0.000000 15 H 4.106347 3.086106 2.424165 4.038893 0.000000 16 C 5.418544 5.960121 5.250189 5.379029 5.255687 17 C 4.195706 4.579450 4.140203 3.888486 4.267662 18 C 4.078721 3.493648 2.829201 3.451249 3.099335 19 C 5.275082 4.028477 2.700059 4.703618 2.973966 20 C 6.085034 5.541328 4.212113 5.940245 4.041484 21 C 6.458070 6.238954 5.122112 6.238436 5.258585 22 H 3.740390 4.720491 4.679466 3.469172 4.813489 23 H 5.301974 6.554658 5.906169 5.767878 5.464462 24 H 6.027906 6.576545 5.986656 5.825516 6.244833 25 H 6.042081 4.011152 2.537364 5.033928 3.612538 26 H 5.197688 3.792265 2.352674 4.781093 2.089053 27 H 7.078638 6.127328 4.596681 6.840637 4.537825 28 H 5.766740 5.881307 4.673146 6.078649 3.886124 29 H 7.043206 6.252982 5.102068 6.435332 5.722295 30 H 7.261403 7.313077 6.149941 7.258027 6.098619 16 17 18 19 20 16 C 0.000000 17 C 1.497219 0.000000 18 C 2.517036 1.350012 0.000000 19 C 2.985819 2.497821 1.508080 0.000000 20 C 2.524756 2.851713 2.530512 1.535955 0.000000 21 C 1.536134 2.530286 2.890973 2.527534 1.533341 22 H 2.190222 1.090077 2.128072 3.497336 3.933141 23 H 1.111192 2.128195 3.138052 3.604584 2.931077 24 H 1.108723 2.144607 3.314884 3.889398 3.471356 25 H 3.541269 3.089483 2.137789 1.109824 2.179571 26 H 3.923945 3.324032 2.159451 1.108626 2.169329 27 H 3.487781 3.909802 3.473699 2.177131 1.104962 28 H 2.778618 3.118601 2.895856 2.173650 1.107250 29 H 2.174011 2.939576 3.195222 2.781446 2.172516 30 H 2.179280 3.463317 3.937616 3.489976 2.179515 21 22 23 24 25 21 C 0.000000 22 H 3.496392 0.000000 23 H 2.179403 2.598803 0.000000 24 H 2.175686 2.449268 1.770540 0.000000 25 H 2.889709 4.028878 4.361100 4.238445 0.000000 26 H 3.476936 4.230952 4.358546 4.901809 1.775380 27 H 2.178967 4.998317 3.892904 4.320278 2.446055 28 H 2.172494 4.106260 2.755700 3.832985 3.082405 29 H 1.107152 3.840985 3.073487 2.411793 2.702588 30 H 1.104806 4.340819 2.418938 2.598047 3.862434 26 27 28 29 30 26 H 0.000000 27 H 2.556014 0.000000 28 H 2.430293 1.770728 0.000000 29 H 3.822142 2.518173 3.088355 0.000000 30 H 4.321504 2.499415 2.518960 1.769981 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8245492 0.6120500 0.5423320 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.09754 -1.06605 -0.96883 -0.95971 -0.93302 Alpha occ. eigenvalues -- -0.90348 -0.80161 -0.77423 -0.75632 -0.72921 Alpha occ. eigenvalues -- -0.68880 -0.63068 -0.59276 -0.56148 -0.55661 Alpha occ. eigenvalues -- -0.55382 -0.53189 -0.52599 -0.51325 -0.49894 Alpha occ. eigenvalues -- -0.47967 -0.47436 -0.46938 -0.45457 -0.44799 Alpha occ. eigenvalues -- -0.43655 -0.42846 -0.41678 -0.41288 -0.40625 Alpha occ. eigenvalues -- -0.39793 -0.35371 -0.28092 Alpha virt. eigenvalues -- 0.00673 0.07663 0.13946 0.14617 0.14998 Alpha virt. eigenvalues -- 0.15406 0.15574 0.16866 0.17270 0.17821 Alpha virt. eigenvalues -- 0.18337 0.18933 0.19632 0.20316 0.21065 Alpha virt. eigenvalues -- 0.21270 0.21520 0.21596 0.22355 0.22407 Alpha virt. eigenvalues -- 0.22610 0.23050 0.23294 0.23504 0.23656 Alpha virt. eigenvalues -- 0.23740 0.23947 0.24122 0.24167 0.24455 Alpha virt. eigenvalues -- 0.24608 0.25079 0.25270 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.09754 -1.06605 -0.96883 -0.95971 -0.93302 1 1 C 1S 0.28166 -0.16223 0.34700 0.12908 -0.30445 2 1PX 0.00050 -0.01621 0.05559 -0.05183 -0.01051 3 1PY 0.08844 -0.04660 0.03045 -0.01584 0.00435 4 1PZ 0.04882 -0.02286 -0.01301 0.05955 -0.00951 5 2 C 1S 0.27614 -0.17420 0.31826 -0.14268 -0.09644 6 1PX -0.05797 0.02710 -0.01681 -0.01820 0.02105 7 1PY 0.01064 -0.00285 -0.07515 -0.10283 0.13375 8 1PZ 0.05779 -0.03141 0.00571 0.00892 0.00351 9 3 C 1S 0.29323 -0.15826 0.00983 -0.31570 0.24526 10 1PX -0.03324 0.00134 0.06789 -0.00771 -0.02119 11 1PY -0.05922 0.03841 -0.08841 -0.01767 0.06397 12 1PZ 0.04871 -0.02106 -0.08124 -0.00954 0.07384 13 4 C 1S 0.31541 -0.13885 -0.25159 -0.20202 0.32230 14 1PX -0.02148 -0.01929 0.07236 -0.05474 0.03358 15 1PY -0.08788 0.04150 0.00854 -0.05260 0.01223 16 1PZ -0.05674 0.02516 -0.00894 0.06408 -0.03293 17 5 C 1S 0.38515 -0.09180 -0.25674 0.19295 0.05221 18 1PX 0.05976 -0.11847 0.07967 -0.09924 0.07379 19 1PY -0.01339 0.01243 -0.10666 -0.15062 0.09956 20 1PZ -0.06377 0.00418 0.00877 -0.01543 0.03036 21 6 C 1S 0.32584 -0.16122 0.09510 0.21191 -0.12464 22 1PX -0.02520 -0.01952 0.08342 -0.07227 -0.02073 23 1PY 0.09850 -0.03620 -0.09461 0.01018 0.07543 24 1PZ -0.08052 0.04147 -0.09831 -0.02786 0.09023 25 7 H 1S 0.10630 -0.06144 0.00774 -0.15356 0.12204 26 8 H 1S 0.11165 -0.07368 0.14490 -0.06492 -0.04350 27 9 H 1S 0.10114 -0.06551 0.14457 -0.06927 -0.04788 28 10 H 1S 0.11693 -0.05600 0.13352 0.06945 -0.12991 29 11 H 1S 0.09434 -0.05926 0.16024 0.05075 -0.14361 30 12 H 1S 0.12261 -0.06281 -0.09028 -0.08697 0.14601 31 13 H 1S 0.11673 -0.03648 -0.13528 -0.10250 0.13672 32 14 H 1S 0.11620 -0.06677 0.04722 0.06223 -0.03981 33 15 H 1S 0.12705 -0.05618 -0.01299 -0.14404 0.09760 34 16 C 1S 0.10784 0.33598 0.27805 0.12732 0.36409 35 1PX 0.02513 0.03120 -0.03947 0.10114 -0.00263 36 1PY 0.03075 0.08591 0.02564 -0.05002 -0.01819 37 1PZ -0.00029 -0.00727 -0.01029 0.04249 0.01637 38 17 C 1S 0.17041 0.27774 0.01063 0.38212 0.16413 39 1PX 0.03428 -0.06149 -0.13230 0.07419 -0.11905 40 1PY 0.05865 0.07753 -0.08205 0.03694 -0.06552 41 1PZ -0.01436 -0.04139 -0.02113 0.00658 -0.01082 42 18 C 1S 0.27753 0.23407 -0.29368 0.29264 -0.09790 43 1PX 0.04597 -0.13456 -0.06873 0.01415 0.00718 44 1PY -0.00516 0.00020 -0.08116 -0.18892 -0.09540 45 1PZ 0.00105 -0.03184 -0.01265 0.06170 0.04263 46 19 C 1S 0.19120 0.29709 -0.25737 -0.17164 -0.32323 47 1PX 0.01583 -0.07346 -0.08059 0.07375 0.03780 48 1PY -0.04614 -0.06597 0.02673 -0.07599 -0.00792 49 1PZ 0.00834 -0.01386 -0.03542 0.06733 0.03316 50 20 C 1S 0.13215 0.35756 0.02991 -0.30624 -0.24269 51 1PX 0.02287 0.01012 -0.10175 0.00639 -0.09087 52 1PY -0.01766 -0.05579 -0.05542 -0.02171 -0.06708 53 1PZ 0.03016 0.07058 -0.00364 -0.01451 -0.01128 54 21 C 1S 0.11174 0.36610 0.25513 -0.16709 0.12474 55 1PX 0.03672 0.08942 -0.00185 -0.00902 -0.02586 56 1PY -0.00110 -0.01247 -0.06140 -0.08689 -0.14031 57 1PZ -0.00367 -0.01336 0.00313 0.04850 0.04771 58 22 H 1S 0.06571 0.07957 0.01199 0.17885 0.07623 59 23 H 1S 0.04230 0.13338 0.12320 0.05154 0.16157 60 24 H 1S 0.03722 0.12383 0.12638 0.05830 0.17590 61 25 H 1S 0.07826 0.11800 -0.11545 -0.08225 -0.13644 62 26 H 1S 0.09252 0.09749 -0.13304 -0.09917 -0.13486 63 27 H 1S 0.04745 0.13362 0.01109 -0.14955 -0.11987 64 28 H 1S 0.05579 0.14764 0.01590 -0.12549 -0.09894 65 29 H 1S 0.04671 0.15066 0.10249 -0.07208 0.04902 66 30 H 1S 0.03870 0.13755 0.12017 -0.08022 0.06370 6 7 8 9 10 O O O O O Eigenvalues -- -0.90348 -0.80161 -0.77423 -0.75632 -0.72921 1 1 C 1S 0.03448 0.23933 -0.04463 0.30294 -0.16345 2 1PX -0.06520 0.01301 -0.03322 -0.00853 0.15411 3 1PY -0.02167 -0.07929 -0.00831 -0.13901 0.11297 4 1PZ 0.13023 -0.00361 0.10748 -0.13378 -0.12826 5 2 C 1S -0.33391 -0.12148 -0.12805 -0.10171 0.36297 6 1PX -0.03498 -0.04312 -0.01399 -0.05623 0.15533 7 1PY -0.08466 -0.13609 0.06843 -0.15374 -0.12082 8 1PZ 0.06052 0.03583 0.05709 -0.00026 -0.09151 9 3 C 1S -0.28271 -0.14182 0.12962 -0.07236 -0.35753 10 1PX -0.06677 -0.06468 0.02307 -0.06315 0.04230 11 1PY 0.03255 0.04962 0.06107 0.09371 -0.20938 12 1PZ 0.11842 0.10232 0.02899 0.13452 0.06823 13 4 C 1S 0.14657 0.20029 0.02392 0.31348 0.17828 14 1PX -0.04658 -0.00508 0.12632 0.02225 -0.08195 15 1PY -0.08756 0.07926 0.01611 0.16864 -0.06900 16 1PZ 0.09302 0.05408 -0.02346 0.04885 0.21345 17 5 C 1S 0.25274 -0.16209 -0.13937 -0.15152 0.14399 18 1PX 0.18209 0.10456 0.16633 -0.09559 0.05730 19 1PY -0.06277 0.13017 -0.12405 0.17861 0.12594 20 1PZ 0.04436 0.01536 0.04936 -0.01728 0.08066 21 6 C 1S 0.34013 -0.00861 0.18157 -0.27670 -0.14307 22 1PX -0.02357 0.10912 0.04349 0.02662 -0.00981 23 1PY 0.08545 -0.09488 -0.01841 -0.13108 0.13603 24 1PZ 0.02849 -0.06456 0.04368 -0.12938 0.09452 25 7 H 1S -0.15209 -0.08123 0.09068 -0.03302 -0.22390 26 8 H 1S -0.15178 -0.05840 -0.06004 -0.06247 0.24617 27 9 H 1S -0.18514 -0.07403 -0.09365 -0.04387 0.22709 28 10 H 1S 0.00074 0.10328 -0.03721 0.19525 -0.11290 29 11 H 1S 0.00385 0.15172 -0.03036 0.21123 -0.08219 30 12 H 1S 0.08430 0.10872 0.05534 0.16780 0.13592 31 13 H 1S 0.03781 0.14434 -0.02077 0.22022 0.07748 32 14 H 1S 0.15250 0.02440 0.12130 -0.15618 -0.04459 33 15 H 1S -0.14498 -0.05986 0.04552 -0.04580 -0.25086 34 16 C 1S -0.00702 0.29289 -0.01771 -0.19680 0.04640 35 1PX -0.11817 0.01180 0.21719 0.06905 0.05823 36 1PY 0.05332 -0.12221 -0.11384 0.08099 -0.06588 37 1PZ -0.04079 0.02303 0.03339 0.00435 0.00435 38 17 C 1S -0.26023 -0.05629 0.28785 0.15812 0.05366 39 1PX -0.03352 -0.21736 -0.02698 0.12408 -0.04308 40 1PY -0.05713 -0.09260 -0.11605 0.06131 -0.05296 41 1PZ 0.00763 -0.04401 0.00006 0.02029 0.00727 42 18 C 1S -0.22298 -0.16201 -0.19240 0.09401 -0.04614 43 1PX 0.12723 -0.08351 -0.14632 -0.06645 0.03090 44 1PY 0.03224 0.19940 -0.19731 -0.13843 -0.01715 45 1PZ 0.02277 -0.08323 -0.02007 0.02794 0.03844 46 19 C 1S -0.13217 0.30452 -0.07196 -0.20816 -0.05782 47 1PX -0.06315 0.06507 -0.18107 -0.03716 -0.05697 48 1PY 0.05088 0.08806 0.05012 -0.08003 0.00909 49 1PZ -0.03996 0.01116 -0.16027 0.00824 -0.03810 50 20 C 1S 0.16302 -0.15540 0.33150 0.07985 0.13404 51 1PX -0.10662 0.18278 0.06445 -0.11771 0.00585 52 1PY -0.02227 0.05091 0.09253 -0.03964 0.03483 53 1PZ -0.00907 0.03486 -0.12054 -0.02510 -0.07069 54 21 C 1S 0.25997 -0.22311 -0.30435 0.09396 -0.11628 55 1PX -0.02954 0.04934 0.14206 -0.01432 0.06025 56 1PY 0.03602 -0.15008 0.09177 0.11170 0.01583 57 1PZ -0.03521 0.06683 -0.09509 -0.04287 -0.04951 58 22 H 1S -0.09498 -0.03460 0.18434 0.07210 0.03864 59 23 H 1S 0.00276 0.15726 0.00805 -0.11809 0.03996 60 24 H 1S 0.00217 0.17002 -0.02971 -0.13188 0.02379 61 25 H 1S -0.05038 0.16587 -0.06809 -0.11163 -0.03247 62 26 H 1S -0.06150 0.18184 -0.03406 -0.12795 -0.04604 63 27 H 1S 0.08945 -0.09389 0.19557 0.04838 0.08696 64 28 H 1S 0.06983 -0.07483 0.19759 0.04203 0.09064 65 29 H 1S 0.11232 -0.10897 -0.18384 0.04920 -0.08349 66 30 H 1S 0.13930 -0.13549 -0.18586 0.05568 -0.06956 11 12 13 14 15 O O O O O Eigenvalues -- -0.68880 -0.63068 -0.59276 -0.56148 -0.55661 1 1 C 1S 0.10796 0.00798 0.02549 0.05312 0.02635 2 1PX -0.12955 -0.06992 -0.14337 -0.06759 0.14965 3 1PY -0.02332 0.01130 0.17909 -0.19502 0.14621 4 1PZ -0.15417 -0.08846 -0.14424 -0.09032 0.19977 5 2 C 1S -0.06540 0.01120 0.00301 -0.05551 0.01290 6 1PX -0.13028 -0.04999 -0.25463 0.15299 0.05735 7 1PY 0.00759 0.00264 0.03432 0.04722 -0.01186 8 1PZ -0.06852 -0.07431 -0.00301 0.00030 0.48180 9 3 C 1S 0.05997 -0.01191 0.01468 0.04591 0.04893 10 1PX -0.11592 -0.05344 -0.16451 0.32098 0.06124 11 1PY 0.01835 -0.01003 -0.17468 0.11737 -0.17169 12 1PZ -0.08408 -0.05131 0.02781 0.05084 0.30149 13 4 C 1S -0.08898 -0.01371 0.01158 -0.02460 -0.00587 14 1PX -0.16107 -0.06349 -0.00288 0.16417 0.07638 15 1PY -0.06455 -0.01033 -0.23863 -0.03942 -0.16633 16 1PZ -0.11549 -0.00234 -0.07433 0.12620 -0.21745 17 5 C 1S 0.24104 0.06368 0.03145 0.13311 -0.02638 18 1PX -0.14910 0.03587 0.27865 -0.09286 -0.04433 19 1PY 0.05189 -0.03035 0.02472 -0.10370 0.12949 20 1PZ -0.11076 0.03165 -0.04323 0.08963 -0.18443 21 6 C 1S -0.21567 -0.05846 -0.10572 -0.05098 -0.12141 22 1PX -0.20554 -0.12136 -0.10904 -0.16781 0.08901 23 1PY 0.07450 0.06049 0.20698 0.04946 -0.01563 24 1PZ -0.13934 -0.01567 -0.12414 0.03217 -0.27503 25 7 H 1S -0.01957 -0.03598 -0.15686 0.25142 -0.02809 26 8 H 1S -0.12380 -0.04273 -0.16748 0.06805 0.15157 27 9 H 1S 0.01027 0.05338 -0.00219 -0.02637 -0.33480 28 10 H 1S 0.17018 0.07214 0.12579 0.10433 -0.16008 29 11 H 1S 0.02850 -0.02201 -0.13569 0.12511 -0.03162 30 12 H 1S -0.16732 -0.04014 -0.03594 0.12796 -0.07178 31 13 H 1S -0.04059 0.01642 -0.14551 -0.08859 -0.14647 32 14 H 1S -0.26091 -0.09915 -0.18680 -0.09306 -0.14477 33 15 H 1S 0.11814 0.04275 0.02221 -0.13963 -0.18660 34 16 C 1S 0.16640 -0.09797 -0.01792 0.09758 0.00016 35 1PX -0.07194 0.04044 0.17420 -0.10418 -0.01435 36 1PY -0.16945 -0.07709 0.18635 -0.02092 -0.09347 37 1PZ -0.06946 0.20314 0.05374 0.14698 0.07853 38 17 C 1S -0.13520 0.19497 0.03799 -0.13931 0.01333 39 1PX -0.02984 0.03238 -0.16140 -0.05920 -0.00248 40 1PY -0.12742 -0.31879 0.11162 0.13904 -0.05906 41 1PZ -0.01979 0.17897 -0.09009 0.04657 0.03295 42 18 C 1S -0.01502 -0.22744 -0.10024 0.05441 0.05184 43 1PX 0.30460 0.09738 -0.19450 0.04309 0.06697 44 1PY 0.02582 -0.07858 0.00738 0.00978 0.04816 45 1PZ 0.02013 0.11831 -0.09894 0.14582 -0.00836 46 19 C 1S -0.11850 0.11052 0.01510 -0.02932 -0.01180 47 1PX 0.04337 -0.03673 -0.16033 -0.26185 0.01708 48 1PY 0.02997 0.35066 -0.11245 -0.01457 -0.01243 49 1PZ -0.12577 0.04223 0.01251 0.15843 0.04402 50 20 C 1S 0.17328 -0.06662 -0.01045 0.08371 0.01681 51 1PX -0.00981 -0.06888 0.08155 0.00478 -0.06122 52 1PY 0.04729 0.23337 -0.10718 0.15236 0.09835 53 1PZ -0.20360 0.14222 0.19659 0.16171 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0.04837 -0.03451 -0.00673 0.27223 0.08596 61 25 H 1S 0.08111 -0.07346 -0.02431 0.22185 -0.20904 62 26 H 1S -0.10368 0.31571 0.19947 -0.00193 -0.03538 63 27 H 1S 0.15232 0.40085 0.13540 0.00845 0.03451 64 28 H 1S -0.08886 -0.25971 -0.08207 0.11774 -0.05801 65 29 H 1S -0.07084 0.03065 0.01746 -0.28924 -0.03846 66 30 H 1S 0.13329 0.11214 0.05243 0.44050 0.10652 56 57 58 59 60 V V V V V Eigenvalues -- 0.23294 0.23504 0.23656 0.23740 0.23947 1 1 C 1S -0.00586 -0.16784 0.01720 0.03527 0.49324 2 1PX 0.03060 0.18137 0.17216 -0.03527 -0.00865 3 1PY 0.04026 -0.07556 -0.10099 -0.11267 -0.24658 4 1PZ 0.00614 0.04004 -0.03518 -0.01382 -0.08282 5 2 C 1S -0.10016 0.09477 -0.33618 0.38735 -0.05713 6 1PX -0.12647 -0.06328 -0.23302 0.22730 0.01008 7 1PY 0.07078 0.03525 0.01921 -0.03349 0.12076 8 1PZ -0.05049 -0.08450 0.08279 -0.10024 0.02545 9 3 C 1S -0.19049 -0.26304 0.22772 0.12645 -0.16014 10 1PX 0.09753 0.01410 0.04569 -0.12169 -0.03538 11 1PY -0.08988 -0.09356 0.09782 0.15665 -0.06615 12 1PZ 0.18290 0.07672 -0.09245 -0.00569 0.04556 13 4 C 1S -0.31880 0.19498 -0.16544 -0.29553 0.07757 14 1PX -0.12988 0.04792 0.00465 0.00836 0.01237 15 1PY -0.03141 -0.07990 -0.16078 -0.19959 0.00501 16 1PZ -0.22393 0.03108 -0.03813 -0.05298 0.00641 17 5 C 1S 0.07069 -0.22092 -0.17698 -0.11383 -0.06528 18 1PX 0.10899 -0.25276 -0.11571 -0.02939 0.00798 19 1PY -0.00869 0.10645 0.20000 0.15171 -0.01244 20 1PZ 0.02416 0.01152 0.01564 0.02617 0.00474 21 6 C 1S -0.01985 0.26638 0.21442 0.08390 -0.16978 22 1PX 0.07365 -0.07828 -0.12451 -0.11081 -0.18272 23 1PY -0.08584 0.18527 0.15301 0.11810 0.11116 24 1PZ 0.04271 -0.03639 -0.01507 -0.04451 -0.02122 25 7 H 1S 0.08858 0.20594 -0.22752 -0.06573 0.14946 26 8 H 1S 0.18119 0.01298 0.37651 -0.38610 0.04059 27 9 H 1S 0.01490 -0.14281 0.27504 -0.30930 0.06562 28 10 H 1S 0.02803 0.26466 0.08826 -0.05001 -0.38189 29 11 H 1S 0.01693 -0.02433 -0.16851 -0.07630 -0.48017 30 12 H 1S 0.41259 -0.17775 0.11847 0.20370 -0.07120 31 13 H 1S 0.16268 -0.05603 0.22625 0.32555 -0.05105 32 14 H 1S -0.09244 -0.10076 -0.06395 0.05212 0.28455 33 15 H 1S 0.28103 0.24294 -0.21085 -0.20220 0.11815 34 16 C 1S 0.03310 -0.21275 -0.03230 -0.03081 -0.01441 35 1PX 0.01233 -0.00613 -0.01187 -0.01642 -0.01816 36 1PY -0.02355 0.03988 0.02171 0.01216 0.00099 37 1PZ 0.04255 0.03285 -0.03114 -0.00100 -0.00758 38 17 C 1S -0.04191 0.22538 0.08691 0.06211 0.08042 39 1PX 0.01735 0.04557 0.01367 0.00742 0.02741 40 1PY 0.03150 0.15355 -0.04776 0.00966 0.01684 41 1PZ -0.02087 -0.03181 0.03764 0.00608 -0.00389 42 18 C 1S 0.03465 -0.22071 -0.02509 -0.01627 -0.01606 43 1PX -0.01748 0.14866 0.06542 0.07864 0.06924 44 1PY 0.05150 0.11841 -0.02790 0.00981 0.05604 45 1PZ 0.01160 -0.00546 -0.00912 -0.00488 -0.00042 46 19 C 1S -0.26712 0.02004 0.04263 -0.07849 -0.03799 47 1PX 0.03919 0.00926 -0.06813 -0.07259 -0.00838 48 1PY -0.14867 -0.10115 -0.01899 -0.08288 -0.02443 49 1PZ -0.15363 -0.02526 0.07285 0.04043 -0.00144 50 20 C 1S 0.11327 0.00067 -0.04198 0.02204 0.07626 51 1PX -0.01469 -0.04987 -0.00057 -0.00478 -0.00734 52 1PY 0.13424 0.08500 -0.02478 0.02413 0.01141 53 1PZ 0.04440 0.00715 -0.02536 -0.02173 -0.04601 54 21 C 1S 0.00035 0.02784 -0.00197 -0.03182 -0.02286 55 1PX -0.03296 0.03497 0.02364 0.03044 0.01501 56 1PY -0.04769 -0.07092 0.02065 -0.01114 -0.00737 57 1PZ -0.05345 -0.02045 0.01754 -0.01231 0.02219 58 22 H 1S 0.06173 -0.06518 -0.12153 -0.04349 -0.04906 59 23 H 1S -0.00028 0.17616 0.00780 0.02400 0.00648 60 24 H 1S -0.05270 0.13011 0.04392 0.01705 0.00642 61 25 H 1S 0.35796 0.06021 -0.08868 0.03799 0.03932 62 26 H 1S 0.07910 -0.02037 0.06692 0.14371 0.02724 63 27 H 1S -0.18125 -0.07917 0.04289 -0.03769 -0.06411 64 28 H 1S 0.00903 0.04265 -0.00109 -0.02340 -0.07768 65 29 H 1S 0.04897 0.02598 -0.01541 0.03826 0.00399 66 30 H 1S -0.05034 -0.01639 0.02612 0.03348 0.03480 61 62 63 64 65 V V V V V Eigenvalues -- 0.24122 0.24167 0.24455 0.24608 0.25079 1 1 C 1S -0.07919 0.03960 -0.01439 -0.03327 -0.21856 2 1PX 0.04115 -0.03170 -0.04168 0.03040 0.17474 3 1PY 0.01727 0.00485 0.03781 0.00171 0.06096 4 1PZ 0.02549 -0.01130 -0.00619 0.02036 0.15501 5 2 C 1S -0.02011 -0.06292 -0.01323 -0.02080 -0.01915 6 1PX -0.02319 0.00940 0.01283 -0.00561 -0.04906 7 1PY -0.01798 -0.03371 -0.02155 -0.02041 -0.02439 8 1PZ 0.00383 0.04584 0.01675 0.01074 -0.01632 9 3 C 1S 0.03492 0.16637 0.05777 0.07956 0.00849 10 1PX 0.00443 -0.02939 -0.00961 -0.01627 0.02023 11 1PY 0.01167 0.05453 0.01144 0.02962 -0.00341 12 1PZ -0.03225 -0.11291 -0.03568 -0.05693 0.00012 13 4 C 1S 0.05938 0.10994 0.03339 0.05045 -0.02331 14 1PX 0.01633 0.00194 0.00721 0.00566 -0.02115 15 1PY -0.00633 0.05076 0.05446 0.00507 0.02766 16 1PZ 0.03236 0.07609 0.02790 0.03568 -0.02291 17 5 C 1S -0.02274 -0.02020 0.07620 -0.04042 -0.02027 18 1PX -0.05671 0.03110 0.03023 -0.00820 0.17592 19 1PY 0.00473 -0.03794 -0.03879 0.00181 -0.05261 20 1PZ -0.00273 -0.00535 -0.01306 0.00985 0.07945 21 6 C 1S 0.01819 -0.04076 -0.00747 -0.03231 -0.34286 22 1PX -0.01925 -0.00307 0.07220 -0.05611 -0.30302 23 1PY 0.02548 0.00131 -0.06403 0.03115 -0.02277 24 1PZ -0.03072 -0.00192 0.03783 -0.05310 -0.31301 25 7 H 1S -0.02827 -0.10520 -0.03339 -0.04869 -0.01485 26 8 H 1S 0.02552 0.01936 -0.00702 0.01153 0.03461 27 9 H 1S 0.01309 0.07867 0.02179 0.02139 -0.00466 28 10 H 1S 0.09217 -0.05911 -0.01752 0.04701 0.32133 29 11 H 1S 0.04202 -0.00991 0.05213 0.00651 0.09169 30 12 H 1S -0.06408 -0.10603 -0.03408 -0.05327 0.02460 31 13 H 1S -0.02785 -0.11169 -0.06003 -0.03969 -0.00994 32 14 H 1S 0.02040 0.03689 -0.06782 0.09296 0.59363 33 15 H 1S -0.04052 -0.20863 -0.06734 -0.10870 0.00083 34 16 C 1S 0.25513 -0.23347 -0.31749 -0.03471 -0.02984 35 1PX -0.09276 0.00909 0.10856 0.07834 -0.03127 36 1PY -0.10944 0.10117 0.22819 -0.12814 0.02633 37 1PZ -0.00612 0.13061 -0.04748 -0.00638 -0.01868 38 17 C 1S -0.03772 -0.14130 0.05124 -0.13838 0.09377 39 1PX 0.04179 -0.15479 -0.05438 -0.06887 -0.00004 40 1PY 0.17983 0.17306 -0.29403 0.28499 -0.07732 41 1PZ -0.03988 -0.13293 0.07844 -0.09397 0.02599 42 18 C 1S -0.10895 0.01209 0.13048 -0.07123 0.08946 43 1PX 0.04758 0.04427 -0.13287 0.08121 0.08340 44 1PY 0.01576 -0.02412 -0.04883 -0.01099 0.06667 45 1PZ -0.00870 0.04672 -0.02879 0.01005 0.01830 46 19 C 1S 0.02757 -0.18830 -0.11888 -0.09814 -0.05652 47 1PX 0.04283 -0.02882 0.03031 -0.02644 -0.04510 48 1PY -0.01801 -0.17054 0.03330 -0.12046 0.00885 49 1PZ 0.09399 -0.05818 0.04967 0.09987 -0.02609 50 20 C 1S 0.36220 -0.09968 0.35975 0.16041 -0.03008 51 1PX -0.07755 -0.04307 -0.01126 0.07976 0.00404 52 1PY 0.03792 0.10655 0.03217 0.06847 -0.02043 53 1PZ -0.18346 0.18152 -0.16465 -0.16530 0.01613 54 21 C 1S -0.33306 -0.16958 -0.03966 0.40919 -0.03097 55 1PX 0.14010 0.10855 -0.03211 -0.19317 0.02236 56 1PY -0.05027 -0.15044 -0.08047 0.03500 0.00672 57 1PZ 0.00388 -0.19479 0.08410 0.13732 -0.00245 58 22 H 1S 0.16605 0.32409 -0.26548 0.35313 -0.13928 59 23 H 1S -0.20975 0.26661 0.26397 -0.02470 0.01291 60 24 H 1S -0.24234 0.09821 0.34670 0.01508 0.02508 61 25 H 1S -0.05948 0.22543 0.03894 0.06428 0.03611 62 26 H 1S 0.02742 0.18666 0.08634 0.17564 0.03971 63 27 H 1S -0.30193 -0.01718 -0.26192 -0.12773 0.03237 64 28 H 1S -0.33573 0.22876 -0.33656 -0.20351 0.01924 65 29 H 1S 0.26732 0.31372 -0.01678 -0.39978 0.02036 66 30 H 1S 0.30542 0.06472 0.03243 -0.30107 0.03049 66 V Eigenvalues -- 0.25270 1 1 C 1S -0.00044 2 1PX 0.04666 3 1PY -0.02422 4 1PZ 0.00446 5 2 C 1S 0.01648 6 1PX -0.01627 7 1PY 0.03201 8 1PZ -0.02344 9 3 C 1S -0.10555 10 1PX 0.02359 11 1PY -0.03471 12 1PZ 0.09195 13 4 C 1S -0.14749 14 1PX -0.00809 15 1PY -0.02738 16 1PZ -0.07716 17 5 C 1S -0.06902 18 1PX 0.07968 19 1PY 0.12950 20 1PZ 0.03064 21 6 C 1S 0.00430 22 1PX -0.09885 23 1PY 0.04539 24 1PZ -0.04832 25 7 H 1S 0.05843 26 8 H 1S 0.00779 27 9 H 1S -0.02860 28 10 H 1S 0.02739 29 11 H 1S -0.03432 30 12 H 1S 0.12352 31 13 H 1S 0.11823 32 14 H 1S 0.08167 33 15 H 1S 0.15542 34 16 C 1S -0.18421 35 1PX 0.05603 36 1PY 0.07543 37 1PZ 0.01160 38 17 C 1S -0.29622 39 1PX -0.26566 40 1PY 0.02908 41 1PZ -0.08888 42 18 C 1S 0.13939 43 1PX 0.00773 44 1PY -0.31714 45 1PZ 0.09430 46 19 C 1S 0.35791 47 1PX 0.11902 48 1PY 0.12615 49 1PZ 0.02278 50 20 C 1S 0.03203 51 1PX -0.08725 52 1PY -0.00447 53 1PZ -0.04882 54 21 C 1S -0.03187 55 1PX 0.03201 56 1PY -0.06759 57 1PZ 0.01968 58 22 H 1S 0.32541 59 23 H 1S 0.14216 60 24 H 1S 0.14092 61 25 H 1S -0.26312 62 26 H 1S -0.31500 63 27 H 1S -0.04265 64 28 H 1S -0.03597 65 29 H 1S 0.03791 66 30 H 1S 0.03636 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08867 2 1PX -0.01002 1.09244 3 1PY -0.04598 -0.05244 1.03395 4 1PZ -0.04105 0.06459 0.00340 1.00658 5 2 C 1S 0.18611 0.23397 0.33446 -0.13489 1.09983 6 1PX -0.25623 -0.20774 -0.37342 0.16088 0.02633 7 1PY -0.30333 -0.33307 -0.37557 0.19257 -0.00912 8 1PZ 0.15083 0.14430 0.21385 -0.01731 -0.02115 9 3 C 1S -0.00200 0.00956 -0.01106 -0.00380 0.21082 10 1PX 0.01346 0.00242 -0.00238 0.00262 0.10036 11 1PY 0.01325 0.01346 0.03677 -0.00948 -0.42440 12 1PZ -0.00300 0.00545 0.01060 -0.01341 -0.07351 13 4 C 1S 0.00128 -0.02458 -0.01637 0.03314 -0.00211 14 1PX -0.02218 0.00871 -0.01283 -0.02716 -0.00635 15 1PY -0.01667 0.02498 0.00453 -0.04581 0.01469 16 1PZ 0.03100 0.00636 0.02875 0.01599 -0.00209 17 5 C 1S -0.00564 0.01540 -0.00092 -0.00682 -0.00900 18 1PX 0.00364 -0.01041 -0.00594 0.00760 -0.03116 19 1PY 0.01040 -0.01361 0.00548 0.02184 -0.01324 20 1PZ -0.01060 0.06416 -0.00367 -0.06031 0.06518 21 6 C 1S 0.23363 -0.12174 0.11508 0.47129 -0.00260 22 1PX 0.02797 0.12750 0.05411 0.00251 -0.00459 23 1PY -0.19700 0.14788 0.03800 -0.41067 -0.00590 24 1PZ -0.37102 0.11558 -0.18492 -0.53367 -0.00920 25 7 H 1S 0.03640 0.02575 0.04698 -0.01152 -0.01613 26 8 H 1S -0.00117 -0.01173 -0.00526 0.00168 0.50851 27 9 H 1S -0.00821 0.00388 -0.00487 -0.00764 0.51254 28 10 H 1S 0.51394 -0.69026 -0.04722 -0.47418 -0.00037 29 11 H 1S 0.52176 0.45112 -0.70454 -0.03289 -0.01570 30 12 H 1S 0.00470 -0.00711 0.00069 0.01175 -0.00566 31 13 H 1S -0.00082 0.00762 0.00231 -0.00905 0.03024 32 14 H 1S -0.01109 -0.00121 -0.00287 -0.03030 -0.00435 33 15 H 1S 0.00271 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0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 0.865871 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861498 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.870086 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.251924 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.185247 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.986600 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 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 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 4.271230 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.244711 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.248733 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.853939 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.862344 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.866722 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 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 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.858007 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.863297 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.878269 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.867555 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.866977 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877836 Mulliken charges: 1 1 C -0.221644 2 C -0.253210 3 C -0.247998 4 C -0.252727 5 C -0.018030 6 C -0.221134 7 H 0.125562 8 H 0.127576 9 H 0.127575 10 H 0.144348 11 H 0.127234 12 H 0.143295 13 H 0.134129 14 H 0.138502 15 H 0.129914 16 C -0.251924 17 C -0.185247 18 C 0.013400 19 C -0.271230 20 C -0.244711 21 C -0.248733 22 H 0.146061 23 H 0.137656 24 H 0.133278 25 H 0.141993 26 H 0.136703 27 H 0.121731 28 H 0.132445 29 H 0.133023 30 H 0.122164 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.049937 2 C 0.001941 3 C 0.007479 4 C 0.024696 5 C -0.018030 6 C -0.082632 16 C 0.019010 17 C -0.039186 18 C 0.013400 19 C 0.007466 20 C 0.009466 21 C 0.006454 APT charges: 1 1 C -0.221644 2 C -0.253210 3 C -0.247998 4 C -0.252727 5 C -0.018030 6 C -0.221134 7 H 0.125562 8 H 0.127576 9 H 0.127575 10 H 0.144348 11 H 0.127234 12 H 0.143295 13 H 0.134129 14 H 0.138502 15 H 0.129914 16 C -0.251924 17 C -0.185247 18 C 0.013400 19 C -0.271230 20 C -0.244711 21 C -0.248733 22 H 0.146061 23 H 0.137656 24 H 0.133278 25 H 0.141993 26 H 0.136703 27 H 0.121731 28 H 0.132445 29 H 0.133023 30 H 0.122164 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.049937 2 C 0.001941 3 C 0.007479 4 C 0.024696 5 C -0.018030 6 C -0.082632 16 C 0.019010 17 C -0.039186 18 C 0.013400 19 C 0.007466 20 C 0.009466 21 C 0.006454 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4185 Y= 0.8473 Z= -1.1798 Tot= 1.5117 N-N= 4.125443670846D+02 E-N=-7.412682890567D+02 KE=-4.348110594049D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.097541 -1.162111 2 O -1.066053 -1.130987 3 O -0.968826 -1.029972 4 O -0.959707 -1.019169 5 O -0.933021 -0.997846 6 O -0.903476 -0.960249 7 O -0.801605 -0.852517 8 O -0.774234 -0.824646 9 O -0.756322 -0.812105 10 O -0.729205 -0.788493 11 O -0.688804 -0.741264 12 O -0.630676 -0.681522 13 O -0.592764 -0.624988 14 O -0.561483 -0.614239 15 O -0.556613 -0.593222 16 O -0.553818 -0.592388 17 O -0.531887 -0.573800 18 O -0.525990 -0.573883 19 O -0.513248 -0.551778 20 O -0.498939 -0.515797 21 O -0.479669 -0.520063 22 O -0.474359 -0.513234 23 O -0.469377 -0.487459 24 O -0.454568 -0.493540 25 O -0.447990 -0.498997 26 O -0.436551 -0.480534 27 O -0.428464 -0.472882 28 O -0.416777 -0.479534 29 O -0.412877 -0.473275 30 O -0.406249 -0.449131 31 O -0.397933 -0.443803 32 O -0.353712 -0.425863 33 O -0.280918 -0.361262 34 V 0.006733 -0.329913 35 V 0.076633 -0.289493 36 V 0.139462 -0.230377 37 V 0.146165 -0.228327 38 V 0.149981 -0.221363 39 V 0.154063 -0.213371 40 V 0.155743 -0.221357 41 V 0.168659 -0.223943 42 V 0.172700 -0.228501 43 V 0.178212 -0.226063 44 V 0.183368 -0.236887 45 V 0.189325 -0.210471 46 V 0.196324 -0.242013 47 V 0.203161 -0.264560 48 V 0.210649 -0.263736 49 V 0.212700 -0.255711 50 V 0.215203 -0.262857 51 V 0.215964 -0.253630 52 V 0.223547 -0.259051 53 V 0.224067 -0.253781 54 V 0.226104 -0.248397 55 V 0.230497 -0.228262 56 V 0.232937 -0.268297 57 V 0.235042 -0.253194 58 V 0.236557 -0.257493 59 V 0.237400 -0.260399 60 V 0.239466 -0.274381 61 V 0.241219 -0.272393 62 V 0.241670 -0.260228 63 V 0.244547 -0.256458 64 V 0.246077 -0.256782 65 V 0.250786 -0.252239 66 V 0.252702 -0.244137 Total kinetic energy from orbitals=-4.348110594049D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 76.842 0.090 73.880 1.591 -1.459 46.693 This type of calculation cannot be archived. The juvenile sea squirt wanders through the sea searching for a suitable rock or hunk of coral to cling to and make its home for life. For this task it has a rudimentary nervous system. When it finds its spot and takes root, it doesn't need its brain any more so it eats it. It's rather like getting tenure. -- source unknown Job cpu time: 0 days 0 hours 7 minutes 55.0 seconds. File lengths (MBytes): RWF= 58 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 14 08:13:50 2018.