Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8924. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 09-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extr a-part 2\TS IRC.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 -2.31007 -1.2756 -0.3077 C -1.08515 -0.7497 -0.98809 C -0.51004 0.46426 -0.58211 C -1.25334 1.53245 0.15093 C -2.70839 1.11788 0.42934 C -2.79185 -0.36193 0.83286 H -3.12269 -1.40328 -1.05325 H -0.73318 1.7546 1.10547 H -3.13684 1.75499 1.2235 H -3.82787 -0.62313 1.1132 C 1.4378 -1.56082 0.4738 C 2.25374 -0.481 1.26113 C 2.94042 0.60117 0.38875 C 1.99188 1.33007 -0.6168 C 0.85996 0.39775 -0.83102 C 1.20991 -0.99131 -0.89128 H 1.99991 -2.50876 0.41604 H 1.56331 0.02328 1.96281 H 3.41045 1.34856 1.05063 H 1.64418 2.29363 -0.204 H 2.53674 1.56399 -1.54913 H 3.75771 0.12618 -0.18504 H 3.02091 -0.98429 1.87357 H 0.50533 -1.78383 1.02148 H -2.10301 -2.29196 0.08697 H -2.17169 -0.53428 1.7336 H -3.32419 1.2907 -0.47422 H -1.22963 2.47314 -0.43467 H 1.81415 -1.38109 -1.69744 H -0.81283 -1.25776 -1.90845 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 -2.310074 -1.275602 -0.307703 2 6 0 -1.085149 -0.749702 -0.988090 3 6 0 -0.510037 0.464261 -0.582107 4 6 0 -1.253336 1.532451 0.150934 5 6 0 -2.708392 1.117875 0.429338 6 6 0 -2.791846 -0.361925 0.832856 7 1 0 -3.122690 -1.403275 -1.053254 8 1 0 -0.733183 1.754599 1.105466 9 1 0 -3.136836 1.754988 1.223502 10 1 0 -3.827874 -0.623134 1.113197 11 6 0 1.437795 -1.560819 0.473801 12 6 0 2.253736 -0.480996 1.261134 13 6 0 2.940423 0.601168 0.388754 14 6 0 1.991879 1.330066 -0.616799 15 6 0 0.859962 0.397746 -0.831015 16 6 0 1.209910 -0.991306 -0.891280 17 1 0 1.999914 -2.508762 0.416036 18 1 0 1.563314 0.023282 1.962807 19 1 0 3.410453 1.348557 1.050626 20 1 0 1.644183 2.293625 -0.204002 21 1 0 2.536740 1.563994 -1.549128 22 1 0 3.757710 0.126175 -0.185039 23 1 0 3.020906 -0.984293 1.873573 24 1 0 0.505333 -1.783825 1.021482 25 1 0 -2.103014 -2.291955 0.086969 26 1 0 -2.171694 -0.534275 1.733599 27 1 0 -3.324189 1.290703 -0.474219 28 1 0 -1.229629 2.473139 -0.434667 29 1 0 1.814151 -1.381087 -1.697441 30 1 0 -0.812827 -1.257762 -1.908454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496642 0.000000 3 C 2.518443 1.403311 0.000000 4 C 3.035161 2.556146 1.493611 0.000000 5 C 2.535866 2.851642 2.506591 1.538366 0.000000 6 C 1.538761 2.525674 2.809156 2.533908 1.536099 7 H 1.110176 2.140789 3.245863 3.682803 2.953967 8 H 3.696722 3.283044 2.136040 1.109523 2.182663 9 H 3.494653 3.920973 3.438935 2.178875 1.104615 10 H 2.179080 3.457451 3.881305 3.492956 2.179912 11 C 3.839091 3.026596 3.001656 4.112754 4.936420 12 C 4.890911 4.034769 3.453909 4.193574 5.279298 13 C 5.619167 4.463830 3.587059 4.302495 5.672543 14 C 5.039032 3.732478 2.647717 3.340927 4.819956 15 C 3.622579 2.263795 1.394015 2.591873 3.852301 16 C 3.579340 2.309771 2.274309 3.677382 4.641742 17 H 4.540978 3.818832 4.016841 5.194739 5.943132 18 H 4.673912 4.039759 3.312074 3.673417 4.668740 19 H 6.438610 5.363720 4.337976 4.753335 6.154631 20 H 5.327878 4.162438 2.851351 3.016783 4.552847 21 H 5.752916 4.334286 3.380443 4.154020 5.623590 22 H 6.228806 4.986515 4.299492 5.215465 6.570495 23 H 5.767337 5.010373 4.538307 5.250774 6.271346 24 H 3.154606 2.763589 2.942170 3.853370 4.370186 25 H 1.109781 2.137837 3.252993 3.918179 3.480034 26 H 2.176150 2.938466 3.020045 2.760356 2.172266 27 H 2.764431 3.072559 2.934978 2.176624 1.107019 28 H 3.903401 3.273203 2.138958 1.108325 2.184030 29 H 4.353359 3.050863 3.170352 4.616781 5.587611 30 H 2.191910 1.085981 2.194594 3.495771 3.834330 6 7 8 9 10 6 C 0.000000 7 H 2.179743 0.000000 8 H 2.965145 4.510209 0.000000 9 H 2.180125 3.893385 2.406549 0.000000 10 H 1.104615 2.408197 3.902664 2.478944 0.000000 11 C 4.410910 4.811937 4.012997 5.699463 5.386590 12 C 5.065126 5.925618 3.734140 5.836035 6.085069 13 C 5.829553 6.546642 3.916562 6.241889 6.916182 14 C 5.277154 5.815536 3.251521 5.465435 6.377884 15 C 4.084271 4.376595 2.851161 4.694416 5.176675 16 C 4.402592 4.355155 3.911854 5.559553 5.434404 17 H 5.267221 5.442608 5.110908 6.724416 6.164798 18 H 4.515816 5.752419 3.001065 5.063278 5.495871 19 H 6.437522 7.394650 4.163844 6.562169 7.502324 20 H 5.273080 6.091911 2.767151 5.018570 6.339235 21 H 6.146287 6.409347 4.216111 6.317707 7.237390 22 H 6.646129 7.101614 4.948261 7.223004 7.732268 23 H 5.937888 6.818037 4.710064 6.770823 6.900318 24 H 3.595660 4.196653 3.749856 5.082264 4.486903 25 H 2.180792 1.769067 4.391853 4.328769 2.610220 26 H 1.107082 3.070196 2.775394 2.536222 1.770798 27 H 2.173250 2.762861 3.069840 1.770005 2.536998 28 H 3.476309 4.358086 1.770528 2.627300 4.328241 29 H 5.353158 4.978742 4.917085 6.548217 6.348750 30 H 3.497688 2.467389 4.261969 4.928167 4.315511 11 12 13 14 15 11 C 0.000000 12 C 1.565781 0.000000 13 C 2.634257 1.550376 0.000000 14 C 3.139050 2.622050 1.562743 0.000000 15 C 2.423306 2.663059 2.420234 1.482007 0.000000 16 C 1.496570 2.445992 2.677524 2.464870 1.433723 17 H 1.103590 2.211436 3.249149 3.975351 3.361907 18 H 2.177675 1.106040 2.169798 2.923306 2.905231 19 H 3.562103 2.174758 1.103446 2.189292 3.309021 20 H 3.919024 3.196357 2.212693 1.104418 2.145345 21 H 3.881286 3.487069 2.201223 1.104913 2.165042 22 H 2.943132 2.173019 1.105810 2.180351 2.981271 23 H 2.190430 1.103150 2.173672 3.552057 3.727534 24 H 1.104161 2.193561 3.466728 3.819699 2.883879 25 H 3.636142 4.862048 5.822155 5.512030 4.105656 26 H 3.958446 4.450898 5.406624 5.131810 4.078829 27 H 5.630845 6.104393 6.361253 5.318125 4.293227 28 H 4.920699 4.872011 4.644527 3.423142 2.971656 29 H 2.210936 3.123550 3.090313 2.923991 2.196683 30 H 3.291243 4.478109 4.776994 4.028846 2.588398 16 17 18 19 20 16 C 0.000000 17 H 2.153103 0.000000 18 H 3.049606 2.999061 0.000000 19 H 3.753445 4.155867 2.449561 0.000000 20 H 3.384038 4.855297 3.139436 2.363674 0.000000 21 H 2.953439 4.553833 3.956645 2.751092 1.771548 22 H 2.870335 3.223978 3.072329 1.772477 3.027407 23 H 3.305173 2.343255 1.774188 2.504232 4.117819 24 H 2.187047 1.768013 2.295877 4.272281 4.407311 25 H 3.691087 4.121809 4.724516 6.676847 5.929055 26 H 4.305126 4.799675 3.783344 5.930588 5.129545 27 H 5.093089 6.601103 5.606526 6.905353 5.075785 28 H 4.261716 5.997748 4.421562 5.000114 2.888638 29 H 1.080246 2.402695 3.928433 4.189392 3.970234 30 H 2.279716 3.857430 4.719511 5.777988 4.642672 21 22 23 24 25 21 H 0.000000 22 H 2.327838 0.000000 23 H 4.294539 2.452326 0.000000 24 H 4.684287 3.960019 2.773701 0.000000 25 H 6.250798 6.345820 5.581800 2.816910 0.000000 26 H 6.111332 6.266993 5.213943 3.038908 2.409470 27 H 5.964948 7.182830 7.137784 5.133720 3.826439 28 H 4.031638 5.517618 5.945490 4.822054 4.872476 29 H 3.036056 2.887321 3.790230 3.044297 4.399771 30 H 4.394431 5.076933 5.392219 3.255582 2.591496 26 27 28 29 30 26 H 0.000000 27 H 3.087596 0.000000 28 H 3.825363 2.405598 0.000000 29 H 5.326921 5.919229 5.070922 0.000000 30 H 3.954049 3.854691 4.033038 2.638323 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): 1.7335397 0.6664886 0.5960898 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -4.365407206700 -2.410538434561 -0.581474400267 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -2.050634423375 -1.416731461277 -1.867219494643 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 -0.963830247639 0.877326144180 -1.100022810036 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -2.368461792486 2.895912702067 0.285223924141 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 -5.118119140498 2.112477600800 0.811331238441 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 -5.275824345192 -0.683939130645 1.573869748131 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 -5.901028897901 -2.651805439125 -1.990361608366 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 -1.385515075287 3.315711583035 2.089027989217 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 -5.927760963776 3.316446686501 2.312083703038 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 -7.233633531193 -1.177552604090 2.103637461950 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 C11 Shell 11 SP 6 bf 29 - 32 2.717038785232 -2.949520453004 0.895354131487 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C12 Shell 12 SP 6 bf 33 - 36 4.258943815825 -0.908950711013 2.383197876871 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C13 Shell 13 SP 6 bf 37 - 40 5.556594184838 1.136042879855 0.734638593064 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C14 Shell 14 SP 6 bf 41 - 44 3.764105799846 2.513460478663 -1.165581189038 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C15 Shell 15 SP 6 bf 45 - 48 1.625092664689 0.751631010451 -1.570390762320 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 C16 Shell 16 SP 6 bf 49 - 52 2.286398545440 -1.873296853886 -1.684275107718 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 H17 Shell 17 S 6 bf 53 - 53 3.779289749324 -4.740873112590 0.786194101421 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H18 Shell 18 S 6 bf 54 - 54 2.954235319706 0.043996603826 3.709167681711 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 55 - 55 6.444822159078 2.548403404586 1.985395408089 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H20 Shell 20 S 6 bf 56 - 56 3.107055582346 4.334323101540 -0.385507910561 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H21 Shell 21 S 6 bf 57 - 57 4.793743870336 2.955520333476 -2.927427664785 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H22 Shell 22 S 6 bf 58 - 58 7.101042786806 0.238436194817 -0.349673033903 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 5.708685013191 -1.860044204516 3.540539859969 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 0.954940975910 -3.370940718995 1.930321229672 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 -3.974120513624 -4.331167258898 0.164347592051 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 -4.103906904431 -1.009633429647 3.276027334244 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 -6.281806823951 2.439075188894 -0.896144037011 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 -2.323662055054 4.673555398559 -0.821401589003 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 3.428248553701 -2.609876195689 -3.207698616732 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 -1.536020423415 -2.376825720351 -3.606455397210 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 416.5485546544 Hartrees. Integral buffers will 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) = 0.903656792050E-01 A.U. after 18 cycles NFock= 17 Conv=0.31D-08 -V/T= 1.0021 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=1.04D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.65D-03 Max=3.49D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=3.04D-04 Max=4.91D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=7.65D-05 Max=1.24D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.66D-05 Max=2.37D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=3.63D-06 Max=5.65D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=8.17D-07 Max=1.59D-05 NDo= 93 LinEq1: Iter= 7 NonCon= 86 RMS=1.68D-07 Max=2.83D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 28 RMS=2.98D-08 Max=3.54D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=4.90D-09 Max=4.25D-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 -- -1.09677 -1.06028 -0.97995 -0.96040 -0.93604 Alpha occ. eigenvalues -- -0.87950 -0.80814 -0.78743 -0.74678 -0.72954 Alpha occ. eigenvalues -- -0.65626 -0.61999 -0.60092 -0.58097 -0.56437 Alpha occ. eigenvalues -- -0.55197 -0.52737 -0.52671 -0.50293 -0.49137 Alpha occ. eigenvalues -- -0.48191 -0.46757 -0.46338 -0.46029 -0.44501 Alpha occ. eigenvalues -- -0.43319 -0.42884 -0.41772 -0.41659 -0.40473 Alpha occ. eigenvalues -- -0.39296 -0.32975 -0.27357 Alpha virt. eigenvalues -- 0.00623 0.06469 0.15079 0.15222 0.15412 Alpha virt. eigenvalues -- 0.15827 0.15941 0.16769 0.17401 0.17879 Alpha virt. eigenvalues -- 0.18415 0.18928 0.20483 0.20960 0.21107 Alpha virt. eigenvalues -- 0.21230 0.21326 0.21827 0.22359 0.22493 Alpha virt. eigenvalues -- 0.22643 0.23023 0.23141 0.23684 0.23856 Alpha virt. eigenvalues -- 0.24060 0.24149 0.24201 0.24384 0.24453 Alpha virt. eigenvalues -- 0.24518 0.25103 0.25300 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.09677 -1.06028 -0.97995 -0.96040 -0.93604 1 1 C 1S 0.18344 0.29853 -0.09045 -0.35218 0.30879 2 1PX 0.03713 0.00805 0.08242 -0.02124 0.00596 3 1PY 0.05037 0.07415 -0.01925 0.01030 -0.01096 4 1PZ 0.00630 0.03108 -0.07293 0.00664 -0.00704 5 2 C 1S 0.27676 0.19773 0.25831 -0.20615 0.15638 6 1PX 0.04004 -0.08245 0.12813 0.07653 -0.08054 7 1PY 0.07070 0.02887 0.08909 0.09648 -0.05877 8 1PZ 0.04775 0.05765 -0.01757 -0.01898 0.00992 9 3 C 1S 0.36348 0.14850 0.34918 0.16522 -0.04458 10 1PX 0.04516 -0.13659 0.09932 0.02351 0.04487 11 1PY -0.06000 0.00329 -0.10940 0.16705 -0.07656 12 1PZ -0.00101 0.03091 -0.07523 0.05574 -0.05689 13 4 C 1S 0.21095 0.26233 -0.04044 0.37542 -0.27360 14 1PX 0.00973 -0.06684 0.10800 0.00829 0.04042 15 1PY -0.06554 -0.06001 -0.03348 0.00796 -0.01114 16 1PZ -0.02173 -0.00096 -0.05911 -0.00873 -0.01331 17 5 C 1S 0.17297 0.33461 -0.26450 0.18697 -0.19519 18 1PX 0.04346 0.04854 0.01880 0.08145 -0.06080 19 1PY -0.03397 -0.06214 0.04304 0.08861 -0.07697 20 1PZ -0.00956 -0.00536 -0.02683 -0.01332 0.00650 21 6 C 1S 0.17319 0.34089 -0.27876 -0.14039 0.10970 22 1PX 0.03247 0.03577 0.01542 -0.00827 0.00618 23 1PY 0.01642 0.03456 -0.04088 0.11811 -0.11571 24 1PZ -0.03933 -0.06271 0.00893 0.04752 -0.04417 25 7 H 1S 0.06806 0.11995 -0.04532 -0.15355 0.13991 26 8 H 1S 0.08821 0.09634 -0.02315 0.16905 -0.11880 27 9 H 1S 0.06090 0.12684 -0.12178 0.09091 -0.09726 28 10 H 1S 0.06020 0.13043 -0.12891 -0.06837 0.05570 29 11 C 1S 0.24960 -0.20408 -0.07592 -0.29619 -0.37113 30 1PX -0.00061 -0.03046 -0.06990 -0.00396 -0.01679 31 1PY 0.07649 -0.05905 -0.01769 -0.00458 -0.00349 32 1PZ -0.03820 0.01396 -0.07233 0.00420 -0.01559 33 12 C 1S 0.22600 -0.24013 -0.28926 -0.15634 -0.20085 34 1PX -0.02443 0.00453 -0.04300 0.04067 0.06525 35 1PY 0.00659 -0.01370 -0.04046 0.08408 0.12088 36 1PZ -0.06429 0.05769 0.02022 0.00567 -0.00676 37 13 C 1S 0.21693 -0.25328 -0.33129 0.10210 0.19585 38 1PX -0.06267 0.05248 0.01339 -0.01824 -0.01423 39 1PY -0.02471 0.02298 0.01910 0.07840 0.10592 40 1PZ -0.01589 0.01189 -0.02659 -0.06188 -0.09026 41 14 C 1S 0.23468 -0.22484 -0.14106 0.28472 0.37257 42 1PX -0.03553 -0.00938 -0.09866 -0.02709 0.02222 43 1PY -0.07634 0.06264 -0.00046 0.00474 -0.00481 44 1PZ 0.02504 -0.02900 -0.06072 0.00248 0.00397 45 15 C 1S 0.37942 -0.15797 0.26375 0.15767 0.12731 46 1PX -0.02866 -0.11357 -0.18334 0.00608 0.09159 47 1PY -0.06338 0.02074 -0.09177 0.13997 0.09664 48 1PZ 0.04879 -0.02195 -0.01795 0.01875 -0.01756 49 16 C 1S 0.30417 -0.17932 0.16210 -0.14596 -0.12273 50 1PX -0.02601 -0.04138 -0.09917 -0.00624 -0.02328 51 1PY 0.09179 -0.03800 0.07812 0.08128 0.09531 52 1PZ 0.06979 -0.05615 -0.03426 -0.06781 -0.10105 53 17 H 1S 0.08615 -0.07812 -0.04349 -0.13450 -0.17212 54 18 H 1S 0.09739 -0.09701 -0.12081 -0.06019 -0.08636 55 19 H 1S 0.07710 -0.09623 -0.15137 0.05122 0.09566 56 20 H 1S 0.09036 -0.07843 -0.05919 0.14100 0.16106 57 21 H 1S 0.08396 -0.08715 -0.06228 0.12154 0.17251 58 22 H 1S 0.08939 -0.10712 -0.14346 0.03770 0.08317 59 23 H 1S 0.07986 -0.09223 -0.13396 -0.07557 -0.09935 60 24 H 1S 0.10512 -0.06733 -0.01975 -0.13553 -0.16121 61 25 H 1S 0.06905 0.10939 -0.03705 -0.16612 0.14248 62 26 H 1S 0.07509 0.13961 -0.11472 -0.05480 0.03980 63 27 H 1S 0.07133 0.13946 -0.11038 0.07268 -0.07775 64 28 H 1S 0.07829 0.09445 -0.01551 0.17680 -0.12281 65 29 H 1S 0.09999 -0.06971 0.04673 -0.05963 -0.04352 66 30 H 1S 0.10610 0.05258 0.12555 -0.10257 0.07123 6 7 8 9 10 O O O O O Eigenvalues -- -0.87950 -0.80814 -0.78743 -0.74678 -0.72954 1 1 C 1S -0.09796 0.27353 -0.03033 0.12193 0.19517 2 1PX -0.10603 0.01659 0.12885 -0.10069 -0.03944 3 1PY 0.01477 -0.09429 -0.00239 -0.06672 -0.11990 4 1PZ 0.10939 -0.07165 -0.17610 0.09519 -0.10805 5 2 C 1S -0.27049 -0.03574 0.26865 -0.23147 -0.07498 6 1PX 0.04692 -0.16763 -0.01902 -0.01989 -0.09170 7 1PY -0.04310 -0.12943 -0.08270 -0.03986 -0.15556 8 1PZ -0.01382 0.03649 -0.07970 0.04931 -0.04239 9 3 C 1S -0.21016 -0.11968 -0.18801 -0.03426 -0.18299 10 1PX 0.14233 -0.09976 -0.14597 0.02465 0.13960 11 1PY 0.00671 0.16630 -0.15352 0.13902 0.05146 12 1PZ -0.01211 0.10478 -0.06058 0.09581 -0.01820 13 4 C 1S -0.17261 0.28474 -0.02217 0.23038 0.01878 14 1PX -0.08093 0.05811 -0.20955 0.11109 -0.09539 15 1PY 0.02771 0.08144 0.04043 0.06784 0.11614 16 1PZ 0.05774 0.00093 0.04189 0.01770 0.04655 17 5 C 1S 0.19330 -0.15404 0.28564 -0.21272 0.15319 18 1PX -0.09911 0.13304 -0.02549 0.12227 -0.04093 19 1PY -0.06639 0.09794 0.13747 -0.00681 0.14334 20 1PZ 0.06251 -0.06342 -0.04131 0.00091 -0.04027 21 6 C 1S 0.27603 -0.21005 -0.27016 0.06985 -0.19509 22 1PX -0.05980 0.06364 0.01709 0.01930 -0.01390 23 1PY 0.05722 -0.11744 0.15162 -0.15534 0.01064 24 1PZ 0.05089 -0.08532 -0.06365 0.01127 -0.10587 25 7 H 1S -0.04114 0.14759 0.00082 0.06443 0.15815 26 8 H 1S -0.06660 0.15212 -0.04268 0.14807 0.02102 27 9 H 1S 0.11256 -0.09319 0.16391 -0.12725 0.11264 28 10 H 1S 0.15555 -0.12590 -0.16202 0.04476 -0.09896 29 11 C 1S 0.11803 0.26869 -0.02000 -0.14872 -0.24012 30 1PX -0.05361 -0.02209 -0.02443 0.00196 0.06551 31 1PY -0.01720 -0.08851 -0.02782 0.05849 0.17203 32 1PZ -0.13691 -0.01553 -0.15601 -0.20030 0.05177 33 12 C 1S -0.29779 -0.15774 -0.19100 -0.10570 0.27517 34 1PX -0.08248 -0.09866 0.05930 0.10636 -0.00793 35 1PY -0.07077 -0.11622 0.05513 0.12300 0.03347 36 1PZ -0.05523 -0.04023 -0.08972 -0.09339 0.11839 37 13 C 1S -0.25162 -0.17016 0.20065 0.22265 -0.20840 38 1PX -0.04742 -0.05617 0.08132 0.10689 -0.13049 39 1PY 0.04844 0.07602 0.04384 -0.05589 -0.13280 40 1PZ -0.12280 -0.11867 -0.06098 0.03522 0.09474 41 14 C 1S 0.14419 0.24738 -0.02104 -0.27368 -0.04458 42 1PX -0.08016 -0.01807 0.16090 0.05928 -0.18697 43 1PY -0.03688 0.07410 -0.02525 -0.14033 -0.10112 44 1PZ -0.08235 -0.04986 0.02516 0.06612 -0.06737 45 15 C 1S 0.22137 -0.09842 -0.17405 0.02635 0.24646 46 1PX 0.14572 0.14942 0.11620 0.00814 0.11637 47 1PY -0.07025 0.12901 -0.16244 -0.19351 -0.03369 48 1PZ -0.02450 0.02257 -0.06605 -0.00390 -0.03067 49 16 C 1S 0.32585 0.00719 0.23504 0.31716 0.06755 50 1PX 0.04172 0.07994 0.03233 0.07001 0.00545 51 1PY 0.04409 -0.12272 -0.07120 0.02442 0.19539 52 1PZ 0.00950 0.07882 -0.05566 -0.07176 -0.09743 53 17 H 1S 0.05041 0.15907 0.00229 -0.09032 -0.17984 54 18 H 1S -0.14429 -0.07870 -0.12897 -0.08958 0.18029 55 19 H 1S -0.14879 -0.10255 0.10745 0.11885 -0.14969 56 20 H 1S 0.04082 0.14482 -0.04757 -0.18788 -0.05362 57 21 H 1S 0.07574 0.13822 0.02195 -0.15715 -0.05576 58 22 H 1S -0.10821 -0.08277 0.13461 0.15235 -0.14907 59 23 H 1S -0.16687 -0.09351 -0.10693 -0.06926 0.15312 60 24 H 1S 0.03913 0.13846 -0.03950 -0.13299 -0.14833 61 25 H 1S -0.03927 0.15976 -0.03518 0.09863 0.12521 62 26 H 1S 0.12281 -0.10082 -0.16083 0.05841 -0.14584 63 27 H 1S 0.08274 -0.07150 0.16871 -0.13689 0.11836 64 28 H 1S -0.08039 0.16793 -0.00530 0.13205 0.05205 65 29 H 1S 0.15316 0.02244 0.16162 0.20109 0.03262 66 30 H 1S -0.09762 -0.02175 0.18941 -0.11745 0.01457 11 12 13 14 15 O O O O O Eigenvalues -- -0.65626 -0.61999 -0.60092 -0.58097 -0.56437 1 1 C 1S 0.16844 -0.05306 0.01989 0.02088 0.09542 2 1PX -0.15869 0.08914 0.20989 -0.08582 0.16039 3 1PY -0.12161 -0.19499 0.08690 -0.04225 -0.18812 4 1PZ -0.03500 -0.01857 0.07072 0.02873 0.17244 5 2 C 1S -0.22419 0.12089 0.00761 -0.07259 -0.11189 6 1PX -0.01740 0.10572 -0.08763 0.06829 0.03547 7 1PY 0.02861 -0.26272 0.01656 0.02696 0.01709 8 1PZ 0.07621 -0.19673 0.24595 0.03997 0.22487 9 3 C 1S 0.12880 -0.17751 -0.06705 0.03983 0.06517 10 1PX 0.23437 0.23947 -0.09448 0.00851 0.11055 11 1PY 0.06912 -0.04622 -0.12286 -0.01295 -0.07729 12 1PZ -0.00828 -0.03766 0.17351 0.03785 0.04882 13 4 C 1S -0.12899 0.07487 -0.01479 -0.02649 -0.07082 14 1PX -0.01635 0.03765 -0.08394 0.02740 -0.06575 15 1PY -0.02755 0.27156 -0.16727 -0.01462 -0.14092 16 1PZ -0.07908 0.23594 0.15473 -0.02983 0.20329 17 5 C 1S 0.15570 -0.03192 0.02983 0.01627 0.09491 18 1PX -0.16995 -0.00148 0.17038 -0.06787 0.09471 19 1PY 0.08983 0.14304 -0.05250 0.01600 0.10839 20 1PZ -0.09446 0.25114 0.05691 -0.05259 0.19863 21 6 C 1S -0.15461 0.04895 -0.03836 -0.02433 -0.09575 22 1PX -0.07821 -0.04780 0.26625 -0.06215 0.29326 23 1PY 0.00358 -0.03333 0.06666 -0.02538 0.00996 24 1PZ -0.17340 0.27405 -0.01563 -0.06066 0.07657 25 7 H 1S 0.17655 -0.04315 -0.13391 0.04376 -0.10105 26 8 H 1S -0.11331 0.21795 0.03304 -0.01669 0.04460 27 9 H 1S 0.10510 0.15971 -0.02348 0.00626 0.16469 28 10 H 1S -0.05423 0.10483 -0.20063 0.02169 -0.22813 29 11 C 1S 0.14824 0.05218 0.00713 -0.04397 -0.03990 30 1PX -0.08377 -0.15010 -0.15143 -0.21595 0.04014 31 1PY -0.08704 -0.02879 0.21158 0.07067 -0.16946 32 1PZ 0.04191 0.08457 0.01857 -0.12974 0.00277 33 12 C 1S -0.17016 -0.06559 -0.02977 0.01648 0.00396 34 1PX -0.00092 -0.06077 -0.20620 -0.17858 0.17653 35 1PY 0.00622 0.05025 0.12521 0.24642 -0.09755 36 1PZ -0.12005 0.00524 -0.12399 0.18264 0.17862 37 13 C 1S 0.16976 0.06612 0.02754 -0.02571 -0.03890 38 1PX 0.11212 0.02637 -0.18073 -0.14110 0.18959 39 1PY 0.03753 0.08215 0.00665 0.30870 0.04364 40 1PZ -0.00392 0.04110 -0.05297 0.25482 0.06426 41 14 C 1S -0.12804 -0.04666 -0.01347 0.03694 0.01172 42 1PX -0.02983 -0.02271 -0.00468 0.02684 0.01871 43 1PY -0.07518 0.00276 -0.18221 0.31536 0.17567 44 1PZ 0.10318 0.08977 0.13532 0.24200 -0.12656 45 15 C 1S 0.16510 0.07066 0.01559 -0.15811 0.03245 46 1PX -0.20649 -0.07879 0.17241 -0.14496 -0.14156 47 1PY 0.05702 -0.01657 -0.10183 -0.07939 -0.00411 48 1PZ 0.09438 0.03444 0.15464 0.06900 -0.05895 49 16 C 1S -0.17495 -0.11156 -0.05280 0.19073 0.05408 50 1PX -0.08842 -0.17435 -0.05323 -0.03414 -0.00047 51 1PY 0.05439 0.06177 0.16171 -0.16441 -0.05449 52 1PZ 0.17325 0.08528 0.22447 -0.00006 -0.14914 53 17 H 1S 0.08747 -0.01312 -0.17332 -0.13255 0.09806 54 18 H 1S -0.12391 0.01526 0.05809 0.23991 -0.02423 55 19 H 1S 0.12461 0.09204 -0.05786 0.19758 0.08550 56 20 H 1S -0.07360 0.01022 -0.08237 0.26141 0.07339 57 21 H 1S -0.13452 -0.07955 -0.11170 -0.06582 0.11349 58 22 H 1S 0.11913 0.00317 -0.06460 -0.26193 0.04497 59 23 H 1S -0.12416 -0.07267 -0.19752 -0.08656 0.18924 60 24 H 1S 0.13396 0.14112 0.07042 0.05123 -0.00706 61 25 H 1S 0.12411 0.10185 -0.00140 0.03320 0.22836 62 26 H 1S -0.18800 0.15890 0.06735 -0.06405 0.10993 63 27 H 1S 0.19062 -0.13252 -0.08820 0.06362 -0.09328 64 28 H 1S -0.04973 0.10623 -0.15877 -0.00828 -0.19119 65 29 H 1S -0.21101 -0.17408 -0.19898 0.12529 0.11940 66 30 H 1S -0.17173 0.25938 -0.16019 -0.04878 -0.18129 16 17 18 19 20 O O O O O Eigenvalues -- -0.55197 -0.52737 -0.52671 -0.50293 -0.49137 1 1 C 1S 0.00768 0.02287 0.00317 -0.03063 0.01167 2 1PX -0.09496 -0.22855 -0.11354 0.13472 -0.24256 3 1PY -0.05022 -0.05975 0.27368 -0.26840 -0.04566 4 1PZ 0.20479 -0.22429 -0.17891 -0.08102 -0.00123 5 2 C 1S -0.05907 -0.04333 -0.02788 -0.02403 0.00376 6 1PX 0.15157 0.04219 -0.10693 -0.05558 0.10760 7 1PY 0.14309 0.08001 -0.08160 -0.11004 0.29328 8 1PZ 0.05193 -0.00149 -0.07082 -0.05892 -0.01225 9 3 C 1S -0.03746 0.10220 -0.11815 0.13451 0.05532 10 1PX -0.07600 -0.00943 0.06222 -0.10682 -0.14879 11 1PY -0.15842 -0.04717 0.05629 0.27743 -0.19663 12 1PZ -0.11505 0.10702 0.02514 0.09156 -0.12128 13 4 C 1S 0.05589 0.00090 0.04500 -0.01767 0.00975 14 1PX -0.17431 0.20511 0.01432 0.14665 -0.14093 15 1PY 0.16939 -0.15106 -0.06672 -0.25342 -0.01515 16 1PZ -0.11028 0.28462 0.17859 -0.23043 0.12633 17 5 C 1S -0.03058 -0.00123 -0.00431 0.02951 -0.01789 18 1PX 0.05754 -0.06371 0.14814 -0.12249 0.12931 19 1PY 0.13894 -0.03910 -0.27258 -0.02457 0.19942 20 1PZ -0.17976 0.27285 -0.00648 0.05446 0.14888 21 6 C 1S 0.00376 -0.05464 0.04909 -0.04111 -0.04234 22 1PX -0.00859 -0.21848 0.04913 -0.04701 -0.07509 23 1PY -0.21166 0.12813 0.19112 0.11408 -0.14767 24 1PZ -0.03490 -0.03528 -0.21584 0.22614 0.03145 25 7 H 1S -0.03840 0.24263 0.12262 -0.02469 0.14220 26 8 H 1S -0.07302 0.21863 0.12458 -0.13979 0.03531 27 9 H 1S -0.06622 0.14450 -0.16193 0.06942 0.12192 28 10 H 1S 0.03642 0.09396 -0.08154 0.03492 0.06480 29 11 C 1S -0.00706 -0.01725 0.01093 -0.01913 0.00008 30 1PX -0.19848 0.02832 -0.19767 -0.18459 0.16922 31 1PY 0.09158 0.21616 -0.20701 -0.04682 -0.26138 32 1PZ 0.19795 -0.02175 0.18195 0.14219 0.15882 33 12 C 1S 0.01333 0.05206 -0.07252 -0.01042 -0.02238 34 1PX -0.13931 -0.09030 -0.01065 -0.21475 -0.08348 35 1PY -0.07509 -0.09361 0.00814 0.13396 0.05876 36 1PZ 0.14204 -0.04224 0.25608 0.12343 0.00292 37 13 C 1S -0.02390 -0.03821 0.01173 0.03234 0.04894 38 1PX 0.11966 0.02179 0.18707 -0.00564 -0.25867 39 1PY 0.06955 -0.06546 0.17793 0.02241 0.14781 40 1PZ -0.15349 -0.19178 0.09022 -0.11035 -0.02871 41 14 C 1S 0.02057 0.02715 -0.04884 -0.01980 0.03029 42 1PX 0.30387 0.26427 -0.04374 0.07811 0.01032 43 1PY 0.01786 0.09740 -0.06139 -0.24565 -0.24612 44 1PZ -0.21982 -0.10641 -0.09189 -0.11094 0.20612 45 15 C 1S -0.04509 -0.14341 0.14891 -0.01006 0.01341 46 1PX 0.00359 -0.10582 0.06366 0.06239 0.12718 47 1PY -0.26067 -0.13354 -0.04501 0.11984 0.00904 48 1PZ -0.14427 0.04800 -0.10289 -0.04849 -0.05593 49 16 C 1S 0.00575 0.03172 0.01000 0.00825 -0.08719 50 1PX -0.16258 -0.00420 -0.07885 0.08773 0.09865 51 1PY 0.19060 -0.00096 0.12738 -0.08081 0.05926 52 1PZ -0.01916 0.08544 -0.15719 -0.19953 -0.23972 53 17 H 1S -0.13734 -0.13220 0.05676 -0.05425 0.22785 54 18 H 1S 0.10294 0.01894 0.08989 0.19508 0.04726 55 19 H 1S -0.00832 -0.12911 0.19141 -0.02424 0.00500 56 20 H 1S -0.10229 -0.01150 -0.07474 -0.21726 -0.09273 57 21 H 1S 0.24621 0.18718 0.00605 0.05028 -0.14964 58 22 H 1S 0.08385 0.08484 0.01618 0.05113 -0.15190 59 23 H 1S 0.01703 -0.00596 0.05912 -0.11256 -0.07400 60 24 H 1S 0.16812 -0.06833 0.21085 0.16925 -0.01147 61 25 H 1S 0.07696 -0.03979 -0.23724 0.16701 0.00226 62 26 H 1S 0.00193 -0.14455 -0.09870 0.08302 -0.01738 63 27 H 1S 0.07883 -0.13557 -0.08425 0.02799 -0.12762 64 28 H 1S 0.16493 -0.19769 -0.08630 -0.07758 -0.05906 65 29 H 1S -0.09731 -0.02758 0.02648 0.17575 0.10501 66 30 H 1S -0.07990 -0.04242 0.04092 0.06073 -0.06881 21 22 23 24 25 O O O O O Eigenvalues -- -0.48191 -0.46757 -0.46338 -0.46029 -0.44501 1 1 C 1S -0.03743 -0.01423 -0.05306 0.05102 0.00947 2 1PX -0.29022 0.10576 -0.02727 -0.09107 0.05077 3 1PY -0.22368 -0.06707 -0.15293 0.20436 -0.02500 4 1PZ -0.03313 0.18625 0.27051 0.17475 0.00257 5 2 C 1S -0.10368 -0.01082 0.03921 -0.01437 -0.01726 6 1PX 0.17131 0.07502 0.24045 0.04363 -0.01055 7 1PY -0.04977 -0.17992 -0.03650 0.01362 -0.07287 8 1PZ -0.35380 -0.07086 -0.05787 -0.09681 -0.01668 9 3 C 1S 0.00672 -0.02151 -0.02207 0.00569 0.00891 10 1PX 0.02412 0.13616 -0.06427 0.23031 0.10266 11 1PY 0.11370 0.05099 -0.09098 -0.01329 0.03998 12 1PZ -0.07385 0.11037 0.12500 -0.16342 -0.00522 13 4 C 1S 0.04144 0.00955 0.04691 -0.05900 0.00314 14 1PX -0.31747 0.12727 0.02883 0.01732 0.06163 15 1PY -0.25445 -0.04203 -0.19147 0.18406 0.06170 16 1PZ -0.06761 0.09815 0.27480 0.12184 -0.02553 17 5 C 1S 0.07441 0.03100 0.02063 0.01915 0.00906 18 1PX 0.39658 -0.08987 0.02411 -0.03221 -0.04831 19 1PY -0.10801 -0.15614 -0.02219 -0.00499 -0.11030 20 1PZ -0.07992 -0.21025 -0.23076 0.03891 -0.01776 21 6 C 1S 0.01226 0.02314 -0.01453 0.03976 0.01914 22 1PX 0.19421 0.02734 -0.21366 0.26673 0.06588 23 1PY 0.08122 0.04692 -0.10740 -0.05577 0.09784 24 1PZ 0.08723 -0.13485 -0.17480 -0.21957 -0.01600 25 7 H 1S 0.17710 -0.15603 -0.13809 -0.03010 -0.02363 26 8 H 1S -0.17098 0.10878 0.18602 0.08531 0.01192 27 9 H 1S -0.17281 -0.14548 -0.13720 0.04097 -0.04203 28 10 H 1S -0.13138 -0.04425 0.13570 -0.21236 -0.06228 29 11 C 1S 0.02374 -0.03021 -0.02638 0.00153 0.01258 30 1PX 0.04466 0.25322 -0.18148 -0.02091 0.26017 31 1PY 0.09973 0.02341 -0.16656 0.00907 -0.17488 32 1PZ -0.03681 0.21831 -0.11638 0.01858 -0.28137 33 12 C 1S 0.02438 0.00837 -0.00307 0.04694 0.00997 34 1PX -0.00898 -0.13091 0.20108 -0.23262 -0.02047 35 1PY -0.01937 -0.28581 0.20995 0.23510 0.16729 36 1PZ -0.10905 0.00833 0.03429 -0.11575 0.07700 37 13 C 1S 0.00336 0.01046 0.00505 0.04845 -0.00862 38 1PX -0.02754 -0.08617 -0.07791 -0.05140 -0.19895 39 1PY -0.03445 0.19936 -0.20291 -0.22990 0.19843 40 1PZ 0.01529 -0.28315 0.06491 -0.10654 0.12712 41 14 C 1S 0.00524 0.00418 0.04031 -0.01688 0.00395 42 1PX 0.01709 0.19336 -0.09473 0.04764 0.32602 43 1PY 0.09588 -0.00307 -0.09699 -0.00551 -0.16925 44 1PZ 0.02348 0.32902 -0.10883 -0.09144 -0.23072 45 15 C 1S -0.01126 -0.02903 -0.03113 -0.03709 0.02378 46 1PX -0.08765 -0.11411 0.12230 -0.23761 -0.07941 47 1PY -0.00806 -0.14454 0.09418 0.22237 -0.08559 48 1PZ -0.02187 0.07623 0.03255 -0.04683 -0.00698 49 16 C 1S -0.00662 -0.01548 -0.02146 -0.05344 -0.03733 50 1PX -0.05340 0.02168 -0.07894 0.08712 -0.06049 51 1PY -0.01044 0.10527 -0.10581 -0.26266 0.02603 52 1PZ 0.07356 -0.20155 0.04933 -0.14199 0.20960 53 17 H 1S -0.03513 0.06042 0.02967 -0.01500 0.24467 54 18 H 1S -0.04427 -0.02570 -0.00506 0.16629 0.10841 55 19 H 1S -0.01802 -0.04987 -0.10277 -0.16572 0.09549 56 20 H 1S 0.06046 0.05073 -0.05392 -0.05029 -0.26498 57 21 H 1S 0.00860 -0.13784 0.04092 0.07167 0.25408 58 22 H 1S -0.00944 0.00485 -0.00153 0.12084 -0.24051 59 23 H 1S -0.03189 0.04042 0.04818 -0.23949 -0.03195 60 24 H 1S -0.04934 -0.09578 0.08903 0.02197 -0.24886 61 25 H 1S 0.08746 0.10498 0.15388 -0.08201 0.02852 62 26 H 1S 0.12986 -0.06298 -0.19015 0.00681 0.01483 63 27 H 1S -0.08783 0.16403 0.13808 -0.00017 0.02396 64 28 H 1S -0.11896 -0.05959 -0.21238 0.04020 0.05219 65 29 H 1S -0.06425 0.08850 -0.04299 0.16739 -0.18494 66 30 H 1S 0.21653 0.12423 0.12743 0.06170 0.01600 26 27 28 29 30 O O O O O Eigenvalues -- -0.43319 -0.42884 -0.41772 -0.41659 -0.40473 1 1 C 1S 0.01070 0.00845 -0.01531 0.02423 -0.03611 2 1PX -0.07009 0.07923 -0.07967 -0.19487 -0.14270 3 1PY 0.01852 -0.20199 0.10236 0.08723 -0.25163 4 1PZ -0.09921 0.03006 -0.19993 0.27833 -0.08348 5 2 C 1S -0.03771 -0.03525 -0.02815 -0.00624 0.01655 6 1PX 0.02886 0.05035 -0.07844 0.12475 0.15616 7 1PY -0.01397 0.05320 -0.02389 0.04659 0.26268 8 1PZ 0.03980 0.07688 -0.01400 -0.24778 0.00026 9 3 C 1S 0.00509 -0.01790 0.00764 0.02908 -0.01598 10 1PX 0.06225 -0.06912 0.00585 -0.19104 -0.14562 11 1PY -0.02261 -0.04205 0.04406 0.15179 -0.22491 12 1PZ 0.01843 -0.08663 0.09421 -0.00343 -0.10439 13 4 C 1S -0.01577 0.01498 -0.01846 -0.02365 -0.03530 14 1PX -0.00126 0.07084 0.16764 0.27747 0.18845 15 1PY 0.12118 0.14362 -0.10052 -0.05357 0.20242 16 1PZ -0.13153 -0.10148 0.12189 -0.11293 0.11398 17 5 C 1S 0.00065 0.01844 -0.03380 -0.00513 -0.00706 18 1PX -0.01792 -0.03374 -0.18667 -0.23832 -0.21265 19 1PY -0.07876 -0.32452 0.18089 0.05322 -0.23280 20 1PZ 0.07099 0.14767 -0.28150 0.22844 -0.16039 21 6 C 1S 0.01470 0.01481 -0.03013 0.01224 -0.01045 22 1PX 0.11366 -0.05998 0.20191 0.24633 0.19395 23 1PY 0.11291 0.34103 -0.18342 -0.09347 0.22644 24 1PZ 0.02750 -0.10249 0.27923 -0.22401 0.15815 25 7 H 1S 0.10009 -0.04342 0.14784 -0.03099 0.14387 26 8 H 1S -0.08074 -0.01556 0.12855 0.00228 0.17732 27 9 H 1S 0.00989 -0.04746 -0.03949 0.24224 -0.14900 28 10 H 1S -0.09637 -0.03514 -0.07948 -0.22041 -0.17615 29 11 C 1S -0.07954 0.01332 -0.00229 0.02673 0.00651 30 1PX -0.27316 -0.02749 -0.04480 -0.09625 0.03716 31 1PY -0.21545 -0.07288 -0.09144 0.12972 0.03919 32 1PZ -0.14021 0.22248 0.14995 0.02369 -0.08970 33 12 C 1S -0.00679 0.03826 0.02107 -0.00777 -0.02898 34 1PX 0.32043 0.10481 0.13197 0.15174 -0.10250 35 1PY 0.07127 0.13052 0.10162 -0.15738 -0.03647 36 1PZ 0.25434 -0.32171 -0.19705 -0.04144 0.11990 37 13 C 1S 0.01154 0.04455 0.02547 -0.00551 -0.02729 38 1PX -0.24744 -0.19132 -0.16565 -0.05504 0.17838 39 1PY -0.11524 -0.18938 -0.12486 0.14365 0.03742 40 1PZ -0.32017 0.20713 0.14410 0.11063 -0.04003 41 14 C 1S 0.07792 -0.00659 -0.00738 0.01838 0.00568 42 1PX 0.17116 0.02944 0.10771 -0.00604 -0.19502 43 1PY -0.09661 0.16131 0.11764 -0.11124 -0.06637 44 1PZ 0.26944 -0.03525 -0.04593 -0.01296 -0.00081 45 15 C 1S -0.05380 -0.03482 -0.02356 -0.04408 -0.01903 46 1PX -0.07413 -0.00307 -0.03800 0.17316 0.18314 47 1PY -0.06903 -0.15845 -0.16743 -0.00050 0.09464 48 1PZ 0.11044 -0.15431 -0.03643 -0.04419 -0.00521 49 16 C 1S 0.04344 -0.01895 -0.00129 0.02402 -0.01265 50 1PX -0.11175 -0.06268 -0.03918 -0.02449 0.05465 51 1PY -0.08160 0.15670 0.14264 0.03212 -0.04711 52 1PZ 0.05403 -0.19102 -0.12712 0.06406 0.09097 53 17 H 1S -0.00073 0.03665 0.03848 -0.12160 -0.00499 54 18 H 1S -0.00907 -0.14971 -0.11692 -0.16585 0.08959 55 19 H 1S -0.30492 -0.04574 -0.04379 0.11498 0.05176 56 20 H 1S 0.01333 0.09551 0.04065 -0.06933 0.01266 57 21 H 1S -0.08778 0.05924 0.09269 -0.00586 -0.08986 58 22 H 1S 0.03209 -0.11164 -0.10419 -0.13958 0.09934 59 23 H 1S 0.27049 -0.11672 -0.04236 0.12486 -0.00653 60 24 H 1S 0.11825 0.12718 0.10461 0.06416 -0.06257 61 25 H 1S -0.04402 0.17962 -0.15633 0.00149 0.12977 62 26 H 1S 0.06340 -0.13074 0.29544 -0.01685 0.17085 63 27 H 1S -0.04604 -0.11567 0.28643 -0.04224 0.18168 64 28 H 1S 0.13053 0.15449 -0.13061 0.00272 0.08194 65 29 H 1S -0.03021 0.02705 0.01733 -0.04746 -0.02825 66 30 H 1S -0.03508 -0.07907 -0.00991 0.18429 -0.06465 31 32 33 34 35 O O O V V Eigenvalues -- -0.39296 -0.32975 -0.27357 0.00623 0.06469 1 1 C 1S 0.00598 -0.03405 -0.00877 -0.01730 -0.02682 2 1PX -0.05336 -0.17799 0.03697 -0.03926 -0.04385 3 1PY 0.04067 0.01800 -0.04978 0.00642 -0.02324 4 1PZ 0.09356 -0.02620 0.06472 -0.00962 0.03077 5 2 C 1S -0.01092 0.05393 0.00839 0.06458 -0.02610 6 1PX 0.01941 0.34533 -0.24687 0.34761 -0.28874 7 1PY -0.03672 -0.20287 0.22256 -0.31657 0.21612 8 1PZ -0.09120 0.18262 -0.29980 0.28537 -0.23155 9 3 C 1S -0.02630 -0.00201 0.05574 0.03278 -0.03079 10 1PX -0.16574 0.11168 0.07749 0.02080 0.11752 11 1PY 0.09777 -0.25972 -0.03321 0.00955 -0.30222 12 1PZ 0.09633 0.52668 -0.03880 -0.07840 0.59826 13 4 C 1S 0.01359 0.00169 -0.03331 0.02424 0.00885 14 1PX 0.11374 -0.03832 -0.04704 0.02519 -0.00465 15 1PY -0.10849 0.06805 0.06980 -0.04160 -0.00627 16 1PZ -0.13115 -0.17424 0.04256 -0.02006 -0.00982 17 5 C 1S -0.01019 -0.00265 0.00968 0.00525 -0.01194 18 1PX -0.08794 -0.00337 0.02223 0.00499 -0.02517 19 1PY 0.05496 -0.00246 -0.01746 0.00341 -0.00755 20 1PZ 0.10942 0.04004 -0.00249 -0.00276 0.00544 21 6 C 1S -0.00051 0.01384 0.00545 0.00744 -0.01136 22 1PX 0.05409 0.04710 -0.00675 0.00735 -0.00618 23 1PY -0.06369 0.01477 0.01092 -0.01153 0.00573 24 1PZ -0.06787 -0.02344 -0.01468 -0.01612 0.00998 25 7 H 1S -0.02172 0.12433 -0.08231 0.07836 -0.06030 26 8 H 1S -0.05488 -0.15237 0.00829 0.00743 -0.09245 27 9 H 1S 0.12206 0.02403 -0.01582 0.00228 0.00453 28 10 H 1S -0.04743 -0.04245 0.00217 -0.00509 -0.00096 29 11 C 1S -0.02602 -0.04583 -0.01771 0.05000 0.05727 30 1PX 0.15249 0.07284 -0.08935 -0.02840 -0.03100 31 1PY -0.25365 -0.03525 -0.05142 0.04590 0.03716 32 1PZ -0.07629 0.13347 0.03904 -0.08312 -0.12109 33 12 C 1S -0.02626 -0.00378 -0.06035 -0.03748 0.01655 34 1PX -0.16566 -0.02857 0.08469 0.05490 0.00785 35 1PY 0.22715 -0.01281 0.08406 0.07407 0.01047 36 1PZ 0.13164 -0.04850 0.08033 0.05833 -0.01498 37 13 C 1S -0.02764 -0.02704 -0.04789 0.00780 0.04054 38 1PX 0.18213 0.07473 0.04522 -0.03308 -0.05795 39 1PY -0.20939 -0.02167 -0.03151 0.03354 0.05461 40 1PZ -0.09704 0.10056 0.05797 -0.04047 -0.07045 41 14 C 1S -0.03543 0.01080 -0.03982 -0.05303 -0.03382 42 1PX -0.11670 -0.05636 0.08764 0.07228 0.00791 43 1PY 0.23803 -0.03261 0.08190 0.06900 0.04549 44 1PZ 0.06205 -0.13271 -0.03932 0.03795 -0.01345 45 15 C 1S 0.00707 -0.05817 -0.00191 0.02324 0.09675 46 1PX 0.13277 0.08289 -0.00841 -0.00732 -0.08131 47 1PY -0.26202 0.01388 -0.12306 0.05973 0.05814 48 1PZ -0.01837 0.41048 0.45863 -0.41577 -0.48521 49 16 C 1S 0.02529 -0.04377 -0.09137 -0.13878 -0.07298 50 1PX -0.10678 0.04198 0.58735 0.57365 0.07740 51 1PY 0.27971 -0.03890 0.25027 0.23076 -0.01226 52 1PZ 0.05276 -0.11009 0.12254 0.16971 -0.01581 53 17 H 1S 0.24739 0.03138 -0.01285 -0.03717 -0.02506 54 18 H 1S 0.23559 -0.01588 -0.00038 0.01218 0.00862 55 19 H 1S -0.12215 0.05778 0.00386 -0.01746 -0.01349 56 20 H 1S 0.21532 -0.05432 0.00443 0.04271 0.02717 57 21 H 1S -0.07227 0.08872 0.08548 -0.06795 -0.07278 58 22 H 1S 0.22261 -0.00516 -0.00776 -0.00930 -0.00388 59 23 H 1S -0.14112 -0.04137 0.02960 0.02101 0.01525 60 24 H 1S -0.11527 -0.00445 0.10637 0.07569 0.01667 61 25 H 1S -0.01138 -0.08330 0.08451 -0.08257 0.06576 62 26 H 1S -0.01514 0.01712 -0.01620 0.00445 -0.00335 63 27 H 1S -0.03521 -0.03514 -0.00594 0.00252 -0.00233 64 28 H 1S -0.00723 0.14999 0.01303 -0.01134 0.10794 65 29 H 1S -0.15783 0.09867 0.10289 -0.00044 -0.03344 66 30 H 1S 0.08016 0.08393 0.06192 0.02770 0.07401 36 37 38 39 40 V V V V V Eigenvalues -- 0.15079 0.15222 0.15412 0.15827 0.15941 1 1 C 1S 0.06795 0.09553 -0.01687 -0.04941 0.05016 2 1PX 0.09681 -0.20385 -0.07489 0.11900 -0.04983 3 1PY 0.13623 0.22101 -0.03442 -0.08497 0.08147 4 1PZ -0.01544 0.34853 0.05814 -0.18415 0.09922 5 2 C 1S -0.01156 0.07508 0.04035 -0.01540 -0.03577 6 1PX 0.13807 -0.05898 -0.08530 0.08148 -0.04888 7 1PY 0.16065 0.01445 -0.01879 0.06999 -0.05088 8 1PZ -0.05401 0.13483 0.03898 -0.05315 -0.01470 9 3 C 1S -0.00489 0.03936 0.00544 -0.04805 0.01208 10 1PX 0.20391 -0.13940 -0.04203 -0.00134 -0.01565 11 1PY 0.03966 0.20638 0.00545 -0.00039 -0.04462 12 1PZ 0.03743 0.08943 0.03887 -0.00095 0.00016 13 4 C 1S -0.11318 -0.02926 0.06705 -0.04618 0.01819 14 1PX 0.36819 -0.18476 -0.21596 0.13149 -0.00324 15 1PY 0.09606 0.15096 -0.04993 0.02803 -0.01620 16 1PZ -0.07913 0.10740 0.05770 -0.02642 -0.00972 17 5 C 1S 0.03252 -0.11623 -0.01818 0.04709 -0.04405 18 1PX 0.36212 -0.11294 -0.20722 0.12796 -0.01965 19 1PY 0.36758 0.23082 -0.19901 0.00388 0.10004 20 1PZ -0.13627 -0.00593 0.08369 -0.03674 -0.01540 21 6 C 1S 0.07337 -0.06119 -0.06735 0.06538 -0.01027 22 1PX 0.03628 -0.13290 -0.04332 0.08095 -0.03834 23 1PY 0.32883 0.44136 -0.14499 -0.11063 0.16167 24 1PZ -0.03994 0.24461 0.07642 -0.15644 0.07136 25 7 H 1S 0.02856 0.05078 -0.00899 -0.01299 -0.00158 26 8 H 1S -0.06094 -0.01376 0.01319 -0.01397 0.00404 27 9 H 1S -0.00038 -0.14840 -0.01910 0.06177 -0.03320 28 10 H 1S 0.11962 -0.06003 -0.07415 0.06233 -0.01135 29 11 C 1S 0.03535 0.01727 0.12414 0.10042 0.07131 30 1PX 0.05117 -0.01418 0.17915 0.16651 0.23879 31 1PY 0.04263 0.04848 0.21446 0.24030 0.16988 32 1PZ 0.05038 -0.07353 0.18893 0.13827 0.40199 33 12 C 1S -0.03392 0.06439 -0.08998 0.04524 -0.25191 34 1PX 0.03243 0.06730 0.18695 0.31043 0.07515 35 1PY 0.00316 0.12117 0.20001 0.47873 0.11291 36 1PZ 0.08161 -0.12096 0.17905 -0.10827 0.40659 37 13 C 1S -0.08541 -0.03334 -0.15535 -0.08314 0.19324 38 1PX 0.16951 0.03946 0.31235 0.11453 -0.28923 39 1PY -0.14471 0.15781 -0.13117 0.38296 -0.04507 40 1PZ 0.19276 -0.13864 0.25825 -0.31495 0.01709 41 14 C 1S 0.08271 -0.07017 0.12544 -0.06129 0.00558 42 1PX 0.22458 0.03079 0.35973 -0.07456 -0.29550 43 1PY -0.09794 0.12995 -0.10545 0.13345 -0.05899 44 1PZ 0.17049 -0.02935 0.30497 -0.12593 -0.15620 45 15 C 1S -0.03025 0.04504 0.13152 -0.01997 -0.11345 46 1PX 0.19806 -0.01950 0.04346 0.02279 -0.16303 47 1PY -0.00583 0.17543 0.14307 0.10749 -0.16777 48 1PZ -0.08727 0.06435 -0.03930 0.05996 -0.06662 49 16 C 1S -0.00364 0.02846 0.03924 0.04092 0.11809 50 1PX 0.00198 -0.06098 -0.06010 -0.08760 0.02544 51 1PY -0.07222 0.15631 -0.05020 0.05843 -0.13293 52 1PZ 0.00960 -0.07523 0.03779 -0.02607 0.22938 53 17 H 1S -0.02007 0.05127 0.01405 0.07621 -0.01559 54 18 H 1S 0.00027 0.01982 -0.01517 0.00948 -0.10966 55 19 H 1S -0.04062 -0.02496 -0.13347 -0.09091 -0.02087 56 20 H 1S 0.04585 -0.06364 -0.00296 -0.06894 0.02360 57 21 H 1S -0.02151 -0.02031 0.00737 -0.07876 0.03910 58 22 H 1S -0.02986 -0.01222 -0.03812 -0.02063 0.09215 59 23 H 1S -0.07350 0.04354 -0.12172 0.04647 -0.03884 60 24 H 1S -0.00150 0.03061 0.01094 0.07280 -0.03264 61 25 H 1S 0.10677 0.06696 -0.04046 0.00652 0.02217 62 26 H 1S -0.00171 -0.00864 -0.00697 0.01436 -0.00243 63 27 H 1S 0.01315 -0.00813 -0.00109 -0.00032 -0.00467 64 28 H 1S -0.07739 -0.08152 0.05018 -0.00766 -0.00982 65 29 H 1S -0.03087 0.01534 0.02198 0.03065 0.01816 66 30 H 1S 0.00455 0.12406 0.01878 -0.04773 0.01840 41 42 43 44 45 V V V V V Eigenvalues -- 0.16769 0.17401 0.17879 0.18415 0.18928 1 1 C 1S 0.04535 -0.16603 0.18807 0.01678 -0.06348 2 1PX -0.23678 -0.17552 0.33475 0.00740 -0.06362 3 1PY 0.07188 -0.23907 0.27462 -0.02833 -0.06968 4 1PZ 0.32294 -0.00123 0.00786 0.04890 -0.02917 5 2 C 1S 0.15502 0.18462 -0.08323 -0.05680 0.12443 6 1PX -0.18207 -0.16449 0.36011 -0.05414 -0.01963 7 1PY -0.05421 -0.00174 0.31520 -0.04493 0.07058 8 1PZ 0.09200 0.16260 -0.10392 0.04225 0.06009 9 3 C 1S -0.19832 0.07240 -0.05105 0.35805 0.00469 10 1PX 0.14418 -0.14612 0.16030 0.01165 0.05257 11 1PY -0.16881 0.20495 0.20191 0.22152 0.12287 12 1PZ -0.16412 0.12934 0.09555 0.11286 0.05097 13 4 C 1S 0.00858 -0.21822 0.01722 -0.16624 0.00908 14 1PX 0.35539 0.16457 -0.06539 -0.05763 -0.05674 15 1PY -0.17208 0.31506 0.00740 0.29963 0.04483 16 1PZ -0.16893 0.12575 0.09639 0.21675 0.03430 17 5 C 1S 0.20475 0.17116 0.08750 0.12102 -0.01207 18 1PX 0.27243 0.28221 -0.03016 0.09245 -0.04197 19 1PY -0.21770 -0.06788 -0.25281 -0.10094 0.01628 20 1PZ 0.06401 0.01517 0.14143 0.11587 -0.00764 21 6 C 1S -0.22980 0.02324 -0.18652 -0.04766 0.04043 22 1PX -0.09311 0.05518 0.00210 0.00810 -0.01103 23 1PY -0.10137 -0.17755 -0.17686 -0.12539 -0.01238 24 1PZ 0.36667 -0.06595 0.24994 0.08747 -0.06957 25 7 H 1S 0.02740 -0.03645 0.17325 0.02892 -0.03021 26 8 H 1S 0.00710 -0.10728 -0.09274 -0.12197 -0.02154 27 9 H 1S 0.03070 0.00288 -0.05415 -0.11197 -0.00972 28 10 H 1S -0.02963 0.01448 0.06305 -0.00052 -0.03583 29 11 C 1S -0.02024 0.04285 0.01225 -0.02665 -0.21250 30 1PX 0.00192 -0.02029 -0.00404 0.03968 0.03460 31 1PY -0.02790 0.08062 0.02577 -0.06397 -0.34751 32 1PZ 0.02855 -0.01374 0.01026 0.02735 0.35864 33 12 C 1S 0.04840 -0.11341 -0.05602 0.07562 0.10991 34 1PX 0.03628 -0.09033 -0.05441 0.09311 0.00929 35 1PY 0.05512 -0.08641 -0.03626 0.05923 -0.06076 36 1PZ -0.08022 0.18930 0.09493 -0.12116 -0.11669 37 13 C 1S -0.03255 0.12640 0.09151 -0.11321 0.03827 38 1PX 0.04268 -0.18042 -0.14114 0.16485 -0.02522 39 1PY 0.07406 -0.09540 -0.01922 0.01565 0.05702 40 1PZ -0.06971 0.10200 0.01143 -0.09276 -0.10010 41 14 C 1S -0.01715 -0.08671 -0.08535 0.14779 -0.14203 42 1PX -0.00701 0.05442 0.02961 -0.12228 0.18593 43 1PY 0.01022 0.14880 0.15068 -0.30420 0.23911 44 1PZ -0.02496 0.02283 -0.04935 -0.08290 -0.08066 45 15 C 1S 0.05002 -0.00327 -0.05710 -0.22046 0.23147 46 1PX 0.01583 -0.01370 0.15029 0.02005 0.25210 47 1PY -0.06158 0.26643 0.12739 -0.33139 0.04949 48 1PZ 0.03472 0.02331 -0.00452 -0.11536 -0.04506 49 16 C 1S -0.03404 0.10753 0.05558 -0.01122 0.19913 50 1PX 0.00920 -0.08399 -0.01677 0.06285 0.06184 51 1PY -0.09308 0.21940 0.07937 -0.12116 -0.30313 52 1PZ 0.02200 -0.03088 -0.00416 0.01694 0.39051 53 17 H 1S -0.01331 0.06744 0.02314 -0.06662 -0.15793 54 18 H 1S 0.01530 -0.06929 -0.04568 0.07307 0.03569 55 19 H 1S -0.00078 -0.02966 -0.01029 0.08482 0.00393 56 20 H 1S 0.00858 -0.08673 -0.04696 0.19059 -0.00297 57 21 H 1S -0.01075 0.04575 -0.02473 -0.08708 -0.12108 58 22 H 1S -0.01578 0.06888 0.04391 -0.10154 -0.04424 59 23 H 1S 0.00918 0.01352 0.02098 -0.04087 -0.06766 60 24 H 1S 0.00399 -0.04414 -0.02028 0.04707 -0.05632 61 25 H 1S -0.06431 -0.07675 0.04296 -0.07738 0.01304 62 26 H 1S -0.12408 -0.02877 -0.12557 -0.07292 0.04191 63 27 H 1S 0.11652 0.07056 0.09736 0.10060 -0.02647 64 28 H 1S 0.06824 -0.04313 0.05084 -0.01000 -0.03101 65 29 H 1S 0.01182 0.02068 -0.01976 -0.07780 -0.01913 66 30 H 1S -0.02967 0.03034 0.04519 0.09648 -0.00358 46 47 48 49 50 V V V V V Eigenvalues -- 0.20483 0.20960 0.21107 0.21230 0.21326 1 1 C 1S -0.02787 -0.01027 0.03718 0.02998 -0.03179 2 1PX -0.22883 -0.02715 -0.15256 -0.09767 -0.01299 3 1PY 0.07904 0.15600 0.20771 0.10013 -0.12588 4 1PZ -0.13633 -0.07608 -0.21597 -0.13894 0.02550 5 2 C 1S 0.23484 -0.01606 -0.00899 -0.00607 0.07291 6 1PX 0.00847 0.06814 0.07562 0.03715 -0.04762 7 1PY 0.11190 0.04660 -0.03136 -0.07350 -0.03634 8 1PZ 0.09002 -0.00528 -0.01140 -0.06223 0.00033 9 3 C 1S 0.00196 -0.13397 0.02015 -0.04375 0.02236 10 1PX 0.34764 -0.12729 -0.02820 -0.05559 0.08500 11 1PY 0.18087 0.00635 0.02904 -0.08247 -0.00326 12 1PZ -0.01251 0.05870 0.00455 -0.05915 -0.10164 13 4 C 1S 0.06420 -0.03776 0.00547 0.01160 0.05514 14 1PX -0.07568 0.02580 0.07887 0.09804 0.03979 15 1PY 0.00401 0.06174 -0.00342 -0.19873 -0.19250 16 1PZ -0.08461 -0.08656 0.15166 0.21745 0.19986 17 5 C 1S 0.04749 0.02766 0.03591 -0.03779 -0.05101 18 1PX -0.06176 0.06217 0.05701 0.01891 -0.05158 19 1PY -0.07304 -0.10455 -0.00889 0.09985 0.17315 20 1PZ -0.08857 -0.10485 0.11149 0.19571 0.25090 21 6 C 1S -0.01159 -0.07879 -0.03138 0.01781 0.08096 22 1PX -0.27959 -0.05850 -0.18002 -0.02744 0.06198 23 1PY -0.07324 -0.04342 -0.05941 0.02006 0.05070 24 1PZ -0.06335 0.02451 -0.02036 -0.03338 -0.08053 25 7 H 1S -0.24168 -0.05497 -0.27274 -0.18184 0.02026 26 8 H 1S 0.05892 0.07714 -0.17570 -0.22165 -0.20751 27 9 H 1S 0.05667 0.13878 -0.08507 -0.16610 -0.25910 28 10 H 1S -0.27461 -0.01273 -0.15458 -0.02608 0.02584 29 11 C 1S 0.07740 -0.03706 -0.05467 -0.07489 0.11119 30 1PX 0.03827 0.24078 -0.00334 -0.16397 0.26905 31 1PY 0.14328 -0.14240 -0.10993 0.04517 -0.00171 32 1PZ -0.11039 -0.05155 0.02187 0.12749 -0.20370 33 12 C 1S -0.07448 -0.01571 0.07813 0.00260 -0.05367 34 1PX -0.01241 0.29283 -0.05789 -0.02792 0.15785 35 1PY 0.02854 -0.22322 0.02935 0.01128 -0.10790 36 1PZ 0.09270 -0.00108 -0.10017 -0.00389 0.09991 37 13 C 1S 0.04033 0.02167 -0.06405 -0.00702 0.07309 38 1PX -0.07475 0.02598 0.03392 0.07420 -0.11369 39 1PY -0.07131 -0.13144 0.23692 -0.20700 0.01076 40 1PZ -0.05406 -0.11853 0.19276 -0.16382 -0.00337 41 14 C 1S -0.03404 0.04234 0.05906 0.04226 -0.06469 42 1PX 0.05514 -0.07544 -0.20183 0.11417 0.01290 43 1PY -0.01991 -0.04932 0.03001 -0.09658 0.14828 44 1PZ -0.18138 0.04717 0.26640 -0.12788 -0.04841 45 15 C 1S -0.12707 -0.06560 -0.04406 -0.09169 0.07216 46 1PX 0.22955 -0.26403 -0.05138 -0.12453 0.18048 47 1PY -0.08895 0.15987 -0.07068 0.19547 -0.06314 48 1PZ 0.00809 0.01715 -0.06238 0.02224 0.08171 49 16 C 1S -0.08136 0.16908 0.03556 0.10920 -0.07991 50 1PX -0.01742 -0.00768 0.05678 -0.04795 -0.01013 51 1PY -0.01136 0.17473 -0.01538 0.17210 -0.08381 52 1PZ -0.17633 0.04797 0.06707 0.13607 -0.21871 53 17 H 1S 0.03747 -0.23042 -0.05169 0.19970 -0.24805 54 18 H 1S -0.02927 0.32854 -0.05008 -0.01585 0.14007 55 19 H 1S 0.08194 0.14232 -0.24447 0.22145 -0.01851 56 20 H 1S 0.14768 -0.04612 -0.24819 0.14052 -0.05172 57 21 H 1S -0.16358 0.06431 0.28113 -0.17963 -0.02212 58 22 H 1S -0.03923 -0.17312 0.24408 -0.23983 0.03405 59 23 H 1S 0.03477 -0.31073 0.04832 0.02063 -0.16875 60 24 H 1S 0.05258 0.24486 0.00854 -0.15418 0.26532 61 25 H 1S 0.19862 0.17435 0.27117 0.14639 -0.09854 62 26 H 1S 0.24355 0.06148 0.14621 0.03499 -0.03127 63 27 H 1S -0.14538 -0.07045 0.10527 0.19779 0.20813 64 28 H 1S -0.10793 -0.07135 0.09183 0.27704 0.22809 65 29 H 1S -0.06667 -0.03633 -0.01890 0.11156 -0.12654 66 30 H 1S -0.07740 0.01353 -0.03098 -0.09107 -0.07445 51 52 53 54 55 V V V V V Eigenvalues -- 0.21827 0.22359 0.22493 0.22643 0.23023 1 1 C 1S -0.11952 -0.21200 -0.06127 0.00181 0.07461 2 1PX 0.07085 -0.18136 0.02780 -0.20034 -0.07334 3 1PY -0.22513 0.13716 0.01262 0.01030 -0.03059 4 1PZ 0.15726 -0.13143 0.11469 -0.06140 -0.02728 5 2 C 1S 0.37273 0.17087 -0.03519 0.07519 -0.05161 6 1PX 0.01850 0.02550 -0.05157 -0.08551 -0.04982 7 1PY 0.24440 0.10395 0.01169 -0.06638 -0.02640 8 1PZ 0.03982 0.14905 0.09150 0.00015 0.03202 9 3 C 1S -0.28119 -0.21965 0.04443 0.15459 0.16107 10 1PX 0.26568 -0.06714 0.01527 0.27004 0.14255 11 1PY 0.21933 0.19062 0.06236 -0.01959 -0.02345 12 1PZ 0.06196 0.04043 -0.05858 -0.04427 -0.02849 13 4 C 1S 0.18467 0.05824 -0.10295 -0.03986 -0.03737 14 1PX 0.00414 -0.05205 0.05710 -0.13510 -0.04769 15 1PY -0.09464 0.00618 -0.19857 -0.09786 -0.02394 16 1PZ 0.02966 0.03062 0.38570 -0.06761 0.00282 17 5 C 1S -0.01798 -0.10815 -0.09065 -0.05827 0.00257 18 1PX -0.12177 -0.04250 0.00853 -0.08966 -0.03127 19 1PY 0.08730 -0.05354 -0.12374 -0.01835 -0.01102 20 1PZ 0.02384 0.03064 -0.40927 -0.03872 -0.04432 21 6 C 1S 0.09521 -0.05546 -0.11301 -0.03019 -0.02395 22 1PX -0.00483 0.37750 -0.03124 0.33870 0.08379 23 1PY 0.01966 0.00308 0.08045 0.05270 0.02314 24 1PZ -0.09274 0.01717 -0.04373 0.09440 0.03492 25 7 H 1S 0.22477 -0.05664 0.12893 -0.17175 -0.11450 26 8 H 1S -0.14808 -0.04702 -0.24773 0.15633 0.05000 27 9 H 1S -0.08187 0.06513 0.40463 0.04183 0.02075 28 10 H 1S -0.05484 0.35736 0.06656 0.30282 0.08571 29 11 C 1S -0.05776 0.02381 -0.02005 -0.04018 -0.01682 30 1PX -0.06695 0.07428 0.04635 -0.07845 -0.04166 31 1PY -0.03574 0.02153 -0.02198 -0.03467 0.11579 32 1PZ 0.06422 -0.04472 -0.01413 0.02863 0.06337 33 12 C 1S 0.03531 -0.04049 0.01004 0.07115 -0.09777 34 1PX 0.02417 -0.09435 -0.04606 0.08521 0.02067 35 1PY -0.00033 0.10254 0.02682 -0.11090 0.06040 36 1PZ -0.07160 -0.00182 -0.00201 -0.00907 -0.01728 37 13 C 1S -0.06509 -0.04588 -0.01106 0.04290 -0.08307 38 1PX 0.07619 -0.00967 -0.00446 0.00995 -0.00274 39 1PY 0.00731 -0.04652 0.02436 0.14919 -0.26857 40 1PZ -0.00975 -0.04906 0.02544 0.14746 -0.27048 41 14 C 1S 0.08252 -0.12520 0.00351 0.17528 -0.00846 42 1PX -0.18825 0.00390 0.00755 -0.02596 -0.17211 43 1PY -0.14491 -0.12026 -0.02131 0.02752 0.25287 44 1PZ 0.14039 0.02994 -0.02241 -0.09803 0.32238 45 15 C 1S -0.21963 0.19570 -0.04078 -0.32672 -0.04849 46 1PX -0.17736 -0.11459 0.02740 0.11423 0.22780 47 1PY -0.01210 -0.14637 -0.00279 0.09919 -0.04926 48 1PZ -0.07576 0.02645 0.01970 -0.04156 -0.07743 49 16 C 1S 0.10603 -0.13663 0.03924 0.17330 0.01302 50 1PX 0.01822 0.03513 0.00187 -0.01371 0.02945 51 1PY 0.12732 -0.13925 0.00234 0.17674 -0.09034 52 1PZ 0.08637 -0.03307 -0.01776 0.01465 -0.04062 53 17 H 1S 0.05642 -0.04773 -0.02740 0.05024 0.12238 54 18 H 1S 0.03684 -0.07951 -0.04492 0.05994 0.06019 55 19 H 1S 0.02397 0.08672 -0.02038 -0.20088 0.36711 56 20 H 1S -0.05679 0.17206 0.02425 -0.11063 -0.36212 57 21 H 1S 0.17315 0.12636 -0.02053 -0.18810 0.29252 58 22 H 1S -0.01288 -0.01245 0.03526 0.10899 -0.19070 59 23 H 1S -0.01003 0.13740 0.03598 -0.14798 0.08041 60 24 H 1S -0.04820 0.06644 0.05307 -0.05145 -0.03332 61 25 H 1S -0.17254 0.33279 -0.00137 0.07061 -0.04798 62 26 H 1S 0.01493 -0.19673 0.13613 -0.23213 -0.04986 63 27 H 1S -0.03944 0.08285 -0.25368 -0.03199 -0.04832 64 28 H 1S -0.03869 -0.03537 0.42112 0.06347 0.04841 65 29 H 1S 0.01760 0.01699 -0.04825 -0.05768 -0.09107 66 30 H 1S -0.16478 0.02189 0.11590 -0.06706 0.06630 56 57 58 59 60 V V V V V Eigenvalues -- 0.23141 0.23684 0.23856 0.24060 0.24149 1 1 C 1S 0.02022 -0.08722 0.46913 0.00772 0.00451 2 1PX 0.00938 0.03500 -0.13406 -0.00992 -0.00342 3 1PY -0.02001 -0.01925 -0.18751 -0.04529 0.03327 4 1PZ 0.02252 0.01345 -0.09013 -0.00928 0.04282 5 2 C 1S -0.00160 -0.12184 -0.01809 -0.15101 0.03220 6 1PX -0.02612 -0.08006 0.12484 -0.06957 0.00820 7 1PY -0.04159 0.16245 0.11799 0.16389 -0.06545 8 1PZ -0.07248 0.23956 0.00351 0.25722 -0.08933 9 3 C 1S 0.03741 -0.03873 -0.09791 -0.12231 0.01091 10 1PX 0.03868 0.08141 -0.03516 0.03730 -0.05043 11 1PY -0.07736 0.04244 0.04200 -0.02777 -0.02672 12 1PZ 0.00247 -0.01084 0.01973 -0.06517 0.00826 13 4 C 1S -0.04153 -0.28092 0.04150 0.21321 0.04686 14 1PX -0.02407 -0.07946 0.06182 0.05598 0.05082 15 1PY -0.02966 -0.19138 0.00475 0.05045 0.05939 16 1PZ -0.08652 -0.15184 0.04646 -0.03364 0.01987 17 5 C 1S 0.02533 0.07898 0.18529 -0.05146 0.16692 18 1PX -0.00348 0.02912 -0.11448 -0.00794 -0.08218 19 1PY 0.02939 0.07100 0.02960 -0.04733 0.01034 20 1PZ 0.04425 0.17764 -0.08531 0.10435 -0.01174 21 6 C 1S 0.00264 -0.16974 -0.16530 -0.19198 -0.16607 22 1PX -0.00029 -0.04344 0.08289 0.01202 0.03750 23 1PY 0.00358 -0.00380 0.06388 0.02561 -0.00340 24 1PZ 0.00410 -0.20761 0.03653 -0.16663 -0.05509 25 7 H 1S 0.00428 0.07228 -0.42736 -0.02874 0.02100 26 8 H 1S 0.11155 0.33924 -0.08732 -0.12765 -0.06913 27 9 H 1S -0.06186 -0.19491 -0.11140 -0.01242 -0.12399 28 10 H 1S -0.00060 0.10657 0.18580 0.15691 0.14048 29 11 C 1S -0.09420 -0.10406 0.11970 0.02669 -0.17886 30 1PX 0.32386 -0.02294 0.01971 0.00843 0.00810 31 1PY -0.17657 0.06212 -0.08540 -0.05315 0.10051 32 1PZ -0.02591 0.03902 0.00186 -0.04037 -0.02373 33 12 C 1S -0.08494 -0.08369 -0.02982 0.15884 0.11985 34 1PX -0.34583 0.04841 -0.00038 -0.08109 0.10428 35 1PY 0.23158 -0.04942 0.02277 0.04015 -0.01556 36 1PZ -0.07786 -0.08712 -0.01688 0.12036 0.01166 37 13 C 1S -0.11479 -0.01144 0.03336 0.02715 -0.44318 38 1PX 0.01560 -0.04280 0.01134 0.08642 -0.28968 39 1PY -0.08914 0.06303 0.03266 -0.05835 -0.00064 40 1PZ 0.01676 0.04465 -0.00271 -0.01786 0.03022 41 14 C 1S 0.07206 -0.16506 -0.14542 0.33183 0.06370 42 1PX 0.06695 -0.00725 0.00860 -0.02199 0.10537 43 1PY -0.05386 -0.12150 -0.10738 0.14260 -0.00608 44 1PZ 0.00411 0.02986 0.00468 -0.07715 -0.00832 45 15 C 1S -0.15367 -0.05019 0.03737 -0.01902 0.04311 46 1PX -0.04815 0.02892 -0.04728 -0.11212 -0.01169 47 1PY 0.19280 0.04792 0.03672 -0.08238 0.00184 48 1PZ -0.00773 -0.01732 0.02130 0.02604 -0.01353 49 16 C 1S 0.28481 0.05301 -0.03403 -0.02078 -0.03276 50 1PX 0.01668 -0.00811 -0.02060 0.02536 -0.02794 51 1PY 0.10106 0.01150 0.04064 0.01060 -0.02967 52 1PZ -0.01320 0.04422 0.00667 -0.01222 0.07174 53 17 H 1S -0.23171 0.12318 -0.14700 -0.05644 0.17572 54 18 H 1S -0.21484 0.13557 0.02239 -0.21834 -0.03356 55 19 H 1S 0.11292 -0.04492 -0.04675 0.01060 0.34832 56 20 H 1S 0.00425 0.16842 0.17021 -0.27937 -0.01202 57 21 H 1S -0.06608 0.14552 0.10657 -0.26815 -0.10174 58 22 H 1S 0.03875 0.07123 -0.02149 -0.08611 0.46808 59 23 H 1S 0.40396 0.03828 0.04013 -0.08442 -0.16068 60 24 H 1S 0.31434 0.02888 -0.06533 -0.00096 0.14573 61 25 H 1S -0.04310 0.02150 -0.36916 -0.03870 0.00095 62 26 H 1S -0.00960 0.26417 0.06421 0.23402 0.12393 63 27 H 1S 0.01093 0.06926 -0.22708 0.10812 -0.15298 64 28 H 1S 0.00562 0.23404 -0.00489 -0.17591 -0.05382 65 29 H 1S -0.20767 -0.01516 0.05547 -0.00311 0.06724 66 30 H 1S -0.06760 0.35075 0.04666 0.37708 -0.11501 61 62 63 64 65 V V V V V Eigenvalues -- 0.24201 0.24384 0.24453 0.24518 0.25103 1 1 C 1S -0.15096 0.11615 0.09059 0.03377 -0.14244 2 1PX 0.02316 -0.02302 -0.01283 -0.00165 0.02590 3 1PY 0.13549 -0.04338 -0.03765 0.00834 0.07637 4 1PZ 0.09864 0.06550 0.00574 0.11895 0.03416 5 2 C 1S 0.09489 0.04571 0.00898 0.15477 -0.14051 6 1PX -0.00792 0.02574 0.02576 0.05164 -0.13696 7 1PY -0.15873 -0.04785 -0.01649 -0.10445 -0.09533 8 1PZ -0.15619 -0.10106 -0.05447 -0.18687 0.05077 9 3 C 1S 0.05901 0.01812 0.00638 0.07509 0.12094 10 1PX -0.06899 -0.00824 -0.01519 0.00877 0.10720 11 1PY -0.02529 -0.01253 -0.02231 0.06483 -0.23378 12 1PZ 0.01126 0.00961 0.00947 0.07243 -0.12858 13 4 C 1S -0.03425 0.15649 0.02141 -0.14542 0.33225 14 1PX 0.06551 -0.02745 -0.02189 -0.13107 0.08275 15 1PY 0.05051 0.11201 0.02002 0.00269 0.10832 16 1PZ 0.01551 0.02241 -0.01477 -0.05607 0.02405 17 5 C 1S 0.36299 -0.23768 -0.08851 -0.20809 0.00433 18 1PX -0.15581 0.09148 0.03982 0.14404 -0.07996 19 1PY 0.05472 -0.13599 -0.03540 -0.11316 -0.03853 20 1PZ -0.01272 0.05606 0.01436 0.09526 0.02414 21 6 C 1S -0.26995 -0.19496 -0.02549 -0.26196 -0.07343 22 1PX 0.05714 -0.00606 -0.00776 -0.04063 0.02915 23 1PY -0.04424 0.10250 0.03803 0.10853 -0.01981 24 1PZ -0.11172 -0.10366 -0.00236 -0.16599 -0.06028 25 7 H 1S 0.16880 -0.05823 -0.06240 0.03518 0.11329 26 8 H 1S -0.01531 -0.13344 0.00269 0.16713 -0.26174 27 9 H 1S -0.28539 0.19355 0.07033 0.14799 -0.01555 28 10 H 1S 0.22016 0.14368 0.01645 0.16700 0.06552 29 11 C 1S -0.03040 -0.22745 -0.29457 0.27370 0.18488 30 1PX -0.00230 0.03046 -0.00954 -0.04442 -0.08594 31 1PY 0.03327 0.17316 0.12033 -0.15650 -0.08039 32 1PZ -0.01669 0.02013 -0.06268 0.01314 0.09737 33 12 C 1S -0.03042 -0.31425 0.35439 0.12897 -0.03904 34 1PX -0.06847 0.00633 -0.03949 0.01642 0.07590 35 1PY -0.01895 -0.09695 -0.02985 0.07937 0.02062 36 1PZ 0.02095 -0.20597 0.21294 0.09406 -0.03705 37 13 C 1S 0.25162 0.09146 0.10847 -0.06877 -0.04935 38 1PX 0.16374 0.00035 0.08231 -0.01472 -0.06334 39 1PY -0.01902 0.00310 0.05837 -0.00857 0.04527 40 1PZ -0.01257 0.11375 -0.08354 -0.07684 -0.02682 41 14 C 1S 0.04142 0.02979 -0.20585 -0.04716 -0.24998 42 1PX -0.04480 0.02905 -0.03773 -0.02310 0.02222 43 1PY 0.07774 0.01687 -0.07914 -0.00588 -0.11080 44 1PZ -0.00711 -0.03933 0.04730 0.04742 0.04141 45 15 C 1S 0.04368 0.02604 0.02362 -0.02624 -0.12104 46 1PX 0.00415 0.01040 0.01269 0.04671 0.12954 47 1PY -0.04995 -0.02068 0.06229 0.00316 0.19745 48 1PZ 0.00148 -0.01579 0.01310 -0.01739 0.02585 49 16 C 1S -0.01492 0.02662 0.18488 -0.06704 0.19567 50 1PX 0.02496 0.02235 0.12900 -0.04778 0.03607 51 1PY -0.05101 -0.08233 -0.08807 0.07329 0.07563 52 1PZ -0.02319 0.03606 -0.09568 -0.01902 -0.13425 53 17 H 1S 0.04204 0.23785 0.27621 -0.24965 -0.11406 54 18 H 1S -0.01660 0.34106 -0.34746 -0.14793 0.08164 55 19 H 1S -0.18507 -0.11859 -0.07723 0.08878 0.02811 56 20 H 1S -0.08430 -0.00197 0.15865 0.00668 0.21929 57 21 H 1S -0.01520 -0.05701 0.18742 0.06821 0.17841 58 22 H 1S -0.26742 -0.01279 -0.12829 0.01672 0.06623 59 23 H 1S 0.04700 0.22961 -0.29441 -0.08899 0.00644 60 24 H 1S 0.02051 0.17106 0.23516 -0.22963 -0.22735 61 25 H 1S 0.14505 -0.12223 -0.08490 -0.04714 0.12089 62 26 H 1S 0.21274 0.20088 0.02325 0.30117 0.07306 63 27 H 1S -0.32112 0.24483 0.08818 0.26231 -0.01378 64 28 H 1S 0.00431 -0.16294 -0.03816 0.05421 -0.25341 65 29 H 1S -0.02394 -0.03605 -0.29610 0.09451 -0.21962 66 30 H 1S -0.24263 -0.12563 -0.05346 -0.29063 0.11875 66 V Eigenvalues -- 0.25300 1 1 C 1S -0.04196 2 1PX 0.00134 3 1PY 0.00975 4 1PZ 0.01646 5 2 C 1S -0.07513 6 1PX -0.09176 7 1PY -0.04210 8 1PZ 0.01355 9 3 C 1S 0.14577 10 1PX 0.15702 11 1PY -0.08772 12 1PZ -0.06292 13 4 C 1S 0.12169 14 1PX -0.00216 15 1PY 0.03825 16 1PZ 0.00701 17 5 C 1S -0.03159 18 1PX -0.02710 19 1PY -0.02398 20 1PZ 0.00398 21 6 C 1S -0.00464 22 1PX 0.01882 23 1PY -0.00070 24 1PZ -0.00649 25 7 H 1S 0.03086 26 8 H 1S -0.08156 27 9 H 1S 0.02072 28 10 H 1S 0.01542 29 11 C 1S -0.14414 30 1PX 0.17739 31 1PY -0.02942 32 1PZ -0.12512 33 12 C 1S 0.07256 34 1PX -0.07194 35 1PY -0.00428 36 1PZ 0.04800 37 13 C 1S 0.07703 38 1PX 0.04212 39 1PY 0.01161 40 1PZ -0.03622 41 14 C 1S -0.15233 42 1PX -0.04388 43 1PY -0.03062 44 1PZ 0.06488 45 15 C 1S -0.13878 46 1PX 0.20532 47 1PY 0.05120 48 1PZ -0.06664 49 16 C 1S -0.23268 50 1PX -0.28676 51 1PY 0.18064 52 1PZ 0.32612 53 17 H 1S -0.02200 54 18 H 1S -0.10410 55 19 H 1S -0.04486 56 20 H 1S 0.08528 57 21 H 1S 0.14981 58 22 H 1S -0.08824 59 23 H 1S -0.02132 60 24 H 1S 0.25366 61 25 H 1S 0.01784 62 26 H 1S -0.00487 63 27 H 1S 0.01426 64 28 H 1S -0.09299 65 29 H 1S 0.55154 66 30 H 1S 0.05604 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08423 2 1PX -0.02259 1.05746 3 1PY -0.03442 -0.01433 1.07308 4 1PZ -0.00794 0.06017 -0.03577 1.06300 5 2 C 1S 0.22828 0.39750 0.17998 -0.19922 1.12885 6 1PX -0.35974 -0.42005 -0.27763 0.31455 0.01619 7 1PY -0.13666 -0.24922 0.01411 0.09372 -0.02442 8 1PZ 0.20885 0.32310 0.11194 -0.05108 -0.05094 9 3 C 1S -0.00349 -0.00837 -0.01389 0.00587 0.29455 10 1PX 0.00508 0.00649 0.00534 -0.01523 -0.22704 11 1PY 0.00953 0.03703 0.00332 0.00130 -0.44201 12 1PZ -0.00750 -0.02600 0.03229 -0.02198 -0.08699 13 4 C 1S -0.01353 -0.00557 -0.01323 -0.00195 -0.00586 14 1PX 0.00442 -0.00381 0.00592 0.01220 -0.00256 15 1PY 0.01466 0.00734 0.01401 -0.00199 0.02189 16 1PZ 0.00342 0.00336 0.00192 -0.00162 0.00765 17 5 C 1S -0.00466 0.00632 -0.01022 0.00677 -0.02443 18 1PX 0.00202 -0.00040 0.00519 -0.00600 -0.01897 19 1PY 0.00447 -0.01049 0.01958 0.01230 0.01096 20 1PZ 0.01494 -0.00831 -0.00605 0.01228 0.00032 21 6 C 1S 0.19989 -0.12429 0.27570 0.31853 -0.00031 22 1PX 0.14545 0.00009 0.16184 0.18574 -0.01071 23 1PY -0.24626 0.14150 -0.20508 -0.35738 -0.00302 24 1PZ -0.33605 0.18164 -0.37607 -0.38408 -0.00215 25 7 H 1S 0.50295 -0.61753 -0.07080 -0.56754 -0.00673 26 8 H 1S 0.00153 0.00446 -0.00168 0.00214 0.02031 27 9 H 1S 0.03657 -0.01861 0.04036 0.04303 0.00922 28 10 H 1S -0.00975 -0.00086 -0.00967 -0.00453 0.03598 29 11 C 1S -0.00165 0.00145 0.00485 -0.00276 -0.00688 30 1PX 0.00283 -0.00236 -0.00690 0.00346 0.01127 31 1PY 0.00249 0.00402 -0.00099 0.00069 0.00230 32 1PZ -0.00826 -0.01246 0.00088 0.00050 0.00245 33 12 C 1S 0.00118 -0.00090 0.00191 -0.00225 0.00249 34 1PX 0.00039 0.00363 -0.00082 0.00128 -0.00570 35 1PY 0.00040 0.00446 -0.00140 0.00192 -0.00776 36 1PZ -0.00034 0.00279 -0.00213 0.00247 -0.00524 37 13 C 1S 0.00218 0.00281 0.00265 -0.00252 -0.00181 38 1PX -0.00381 -0.00622 -0.00273 0.00281 0.00549 39 1PY 0.00272 0.00443 0.00094 -0.00112 -0.00319 40 1PZ -0.00399 -0.00637 -0.00215 0.00236 0.00480 41 14 C 1S -0.00526 -0.01089 -0.00285 0.00211 0.02926 42 1PX 0.00820 0.01644 0.00396 -0.00372 -0.04210 43 1PY 0.00576 0.01207 0.00271 -0.00236 -0.03091 44 1PZ 0.00327 0.00700 0.00048 -0.00018 -0.01112 45 15 C 1S 0.02762 0.03897 0.02184 -0.02229 -0.02569 46 1PX -0.03011 -0.04128 -0.02218 0.02538 0.01194 47 1PY 0.00396 0.00996 0.00501 -0.00150 -0.00229 48 1PZ -0.02689 -0.04613 -0.01094 0.00985 0.03483 49 16 C 1S 0.00457 -0.00242 0.01193 -0.01031 -0.00518 50 1PX 0.00299 0.03916 -0.02883 0.02652 -0.07073 51 1PY 0.00601 0.02339 -0.00841 0.00836 -0.04039 52 1PZ 0.00056 0.01135 -0.00893 0.00748 -0.00901 53 17 H 1S -0.00016 -0.00179 0.00047 -0.00068 0.00314 54 18 H 1S 0.00068 0.00134 -0.00050 0.00032 -0.00055 55 19 H 1S -0.00146 -0.00281 -0.00111 0.00095 0.00473 56 20 H 1S 0.00107 0.00267 -0.00088 0.00078 -0.00198 57 21 H 1S -0.00113 -0.00287 0.00066 -0.00093 0.00056 58 22 H 1S -0.00051 -0.00113 0.00004 -0.00001 0.00201 59 23 H 1S 0.00063 0.00205 0.00022 -0.00005 -0.00235 60 24 H 1S 0.00255 0.01140 -0.00343 0.00547 -0.00188 61 25 H 1S 0.50404 0.17135 -0.75661 0.31909 0.00393 62 26 H 1S -0.00011 -0.00054 -0.00087 -0.01056 -0.00176 63 27 H 1S -0.01027 0.00423 -0.00606 -0.01539 0.00114 64 28 H 1S 0.00445 -0.00219 0.00571 -0.00117 0.02856 65 29 H 1S 0.00159 0.00430 0.00086 -0.00056 0.00110 66 30 H 1S -0.02068 -0.02458 -0.01465 0.01054 0.58236 6 7 8 9 10 6 1PX 0.95481 7 1PY 0.00060 0.97809 8 1PZ 0.00269 0.02266 1.06162 9 3 C 1S 0.14673 0.45672 0.10901 1.09138 10 1PX 0.03522 -0.35845 -0.03093 -0.00606 0.96138 11 1PY -0.39798 -0.30527 -0.33680 0.02519 0.00369 12 1PZ 0.22984 -0.44740 0.37092 -0.00145 0.01973 13 4 C 1S 0.00479 -0.01706 -0.00015 0.24587 -0.21257 14 1PX -0.00028 -0.01172 -0.01170 0.24007 -0.08899 15 1PY 0.02692 0.01904 0.01736 -0.36876 0.27949 16 1PZ -0.02167 0.04387 -0.02303 -0.25213 0.19844 17 5 C 1S 0.00447 -0.00888 -0.01529 -0.00404 -0.00043 18 1PX -0.01826 -0.01547 -0.01580 -0.00755 -0.00226 19 1PY -0.02204 -0.01245 0.00781 0.00360 0.01054 20 1PZ 0.01247 0.00055 0.00028 0.01096 -0.00008 21 6 C 1S -0.00205 -0.00206 -0.00905 -0.02513 0.01622 22 1PX 0.00697 0.01636 -0.00809 -0.00743 0.00301 23 1PY 0.00043 0.00159 0.01862 -0.00597 0.00339 24 1PZ -0.00710 -0.00566 0.00890 0.01969 -0.01411 25 7 H 1S -0.02415 0.02113 -0.02063 0.01558 -0.00165 26 8 H 1S -0.02470 0.06378 -0.03112 -0.00009 0.01284 27 9 H 1S -0.00317 0.00165 0.00457 0.03835 -0.02649 28 10 H 1S -0.03983 -0.02210 0.03130 0.00917 -0.00672 29 11 C 1S -0.01499 0.01277 -0.01280 -0.00340 -0.01082 30 1PX 0.02801 -0.02452 0.01886 0.00582 0.00944 31 1PY -0.00443 0.00623 -0.00382 0.00185 -0.00569 32 1PZ 0.01966 -0.01690 0.01143 0.00062 0.01698 33 12 C 1S 0.02537 -0.02268 0.02170 0.00010 0.00127 34 1PX -0.02759 0.02093 -0.02261 0.00356 0.00259 35 1PY -0.03688 0.02765 -0.03048 0.00215 0.00203 36 1PZ -0.03662 0.03319 -0.03047 -0.00415 -0.00701 37 13 C 1S 0.00914 -0.00863 0.01028 0.00967 0.00746 38 1PX 0.00148 0.00065 -0.00231 -0.01308 -0.00815 39 1PY -0.00485 0.00164 -0.00065 0.00697 0.00691 40 1PZ 0.00231 0.00165 -0.00142 -0.01385 -0.01106 41 14 C 1S 0.04161 0.00504 0.02799 -0.01006 -0.01871 42 1PX -0.05721 -0.00511 -0.04489 0.02957 0.04108 43 1PY -0.04765 0.00105 -0.03286 0.00059 0.01524 44 1PZ -0.02695 0.01433 -0.02178 -0.00512 -0.00753 45 15 C 1S -0.01040 -0.00486 -0.00252 0.30294 0.47920 46 1PX -0.01650 0.01178 -0.00544 -0.46810 -0.56384 47 1PY -0.00877 -0.02250 0.01633 0.08475 0.10025 48 1PZ 0.02078 -0.03322 -0.02433 0.12873 0.27449 49 16 C 1S 0.09128 -0.07676 0.06027 -0.01781 -0.00217 50 1PX -0.40116 0.31951 -0.28412 0.02191 -0.00565 51 1PY -0.16912 0.11458 -0.13974 -0.00684 -0.00884 52 1PZ -0.10743 0.08844 -0.08211 0.00322 -0.00502 53 17 H 1S 0.01538 -0.01529 0.01068 0.00255 0.00759 54 18 H 1S -0.00527 0.00515 -0.00369 0.00018 -0.00050 55 19 H 1S 0.00570 -0.00016 0.00381 -0.00365 -0.00325 56 20 H 1S -0.01378 0.01645 -0.00939 -0.01703 -0.02658 57 21 H 1S 0.00614 -0.01122 -0.00070 0.03140 0.05219 58 22 H 1S 0.00463 -0.00256 0.00337 -0.00008 0.00118 59 23 H 1S -0.01105 0.00916 -0.00873 0.00262 0.00271 60 24 H 1S -0.03258 0.02718 -0.01965 0.00415 0.00071 61 25 H 1S 0.03088 -0.03194 0.02174 0.03034 -0.02866 62 26 H 1S -0.00500 0.00615 -0.00422 0.00155 -0.00072 63 27 H 1S -0.00542 0.00780 -0.00331 -0.00010 0.00008 64 28 H 1S 0.05745 -0.00881 0.05258 0.00072 -0.00015 65 29 H 1S -0.00944 0.02028 -0.00535 0.03886 0.05029 66 30 H 1S 0.21602 -0.36286 -0.66190 -0.01769 0.01613 11 12 13 14 15 11 1PY 0.95679 12 1PZ -0.01483 0.99378 13 4 C 1S 0.29611 0.20612 1.08137 14 1PX 0.26723 0.18904 0.00958 1.01039 15 1PY -0.30439 -0.30268 0.04495 0.00411 1.06139 16 1PZ -0.29710 -0.05654 0.01771 0.04856 -0.03685 17 5 C 1S -0.00092 0.00339 0.20049 -0.41056 -0.13637 18 1PX -0.01723 -0.00022 0.42363 -0.66357 -0.22158 19 1PY 0.00554 0.00546 0.10089 -0.19981 0.02669 20 1PZ 0.01437 -0.00102 -0.08009 0.13244 0.04445 21 6 C 1S 0.00165 -0.00102 -0.00404 -0.00087 0.00822 22 1PX 0.00088 0.01069 -0.01430 0.01756 -0.00836 23 1PY -0.02732 -0.01781 -0.00105 0.01455 0.01530 24 1PZ -0.00830 -0.00825 -0.00636 -0.00481 0.00011 25 7 H 1S -0.05539 0.05209 0.00094 -0.00048 0.00146 26 8 H 1S -0.00725 0.02655 0.50414 0.38682 0.14372 27 9 H 1S 0.04089 0.01926 -0.00982 0.00572 0.00824 28 10 H 1S 0.00066 0.00154 0.03672 -0.05666 -0.02087 29 11 C 1S 0.02532 -0.04909 -0.00075 0.00006 -0.00109 30 1PX -0.01593 0.02264 0.00260 0.00174 -0.00206 31 1PY 0.01610 -0.03159 -0.00152 -0.00044 0.00067 32 1PZ -0.03895 0.07642 0.00084 -0.00102 0.00176 33 12 C 1S 0.00573 -0.01144 -0.00042 -0.00041 -0.00344 34 1PX 0.00110 -0.00218 0.00063 0.00039 0.00361 35 1PY 0.00182 -0.00424 -0.00446 -0.00373 0.00345 36 1PZ -0.00124 0.00134 -0.00434 -0.00417 0.00411 37 13 C 1S 0.01559 -0.03231 0.00079 0.00053 -0.00126 38 1PX -0.02137 0.04591 -0.00042 -0.00038 0.00010 39 1PY 0.01258 -0.02388 0.00029 -0.00027 -0.00001 40 1PZ -0.02075 0.04140 -0.00027 -0.00032 -0.00009 41 14 C 1S -0.01646 0.01349 -0.00691 -0.00387 -0.00454 42 1PX 0.01422 -0.02259 0.00343 0.00043 0.00451 43 1PY 0.01305 -0.01645 -0.00864 -0.00383 -0.00185 44 1PZ 0.01861 -0.03484 -0.00632 -0.00319 0.00160 45 15 C 1S 0.06376 -0.14184 -0.01354 -0.01679 0.00502 46 1PX -0.07629 0.18818 0.02221 0.02178 -0.02230 47 1PY 0.14677 -0.09183 -0.01190 0.00056 0.00720 48 1PZ -0.22204 0.57315 -0.01405 -0.01513 0.03086 49 16 C 1S -0.00690 0.00941 0.02810 0.02316 -0.03438 50 1PX 0.02455 -0.01114 -0.04433 -0.03442 0.06112 51 1PY -0.01763 0.01304 0.01861 0.01447 -0.01799 52 1PZ 0.00091 -0.01367 -0.01105 -0.01060 0.01697 53 17 H 1S -0.01249 0.01986 0.00422 0.00326 -0.00522 54 18 H 1S 0.00133 -0.00116 -0.00042 0.00147 -0.00101 55 19 H 1S -0.00741 0.01428 0.00098 0.00059 -0.00045 56 20 H 1S 0.00872 -0.01746 0.00170 0.00953 0.00075 57 21 H 1S -0.02112 0.04703 0.00136 -0.00030 0.00286 58 22 H 1S -0.00163 0.00319 -0.00085 -0.00045 -0.00047 59 23 H 1S 0.00316 -0.00430 0.00009 0.00007 0.00117 60 24 H 1S -0.00376 0.00377 -0.00281 -0.00191 0.00395 61 25 H 1S 0.00098 -0.07359 0.00420 -0.00134 -0.00467 62 26 H 1S -0.00628 0.00893 -0.01039 0.01703 0.00083 63 27 H 1S -0.00274 0.00552 -0.00026 0.00991 -0.00120 64 28 H 1S 0.02191 -0.03362 0.50658 -0.00175 0.70044 65 29 H 1S -0.01706 0.03348 -0.00854 -0.00750 0.01131 66 30 H 1S 0.03143 -0.00929 0.03127 0.02831 -0.04720 16 17 18 19 20 16 1PZ 1.11357 17 5 C 1S 0.07466 1.08600 18 1PX 0.13186 -0.03867 1.01624 19 1PY 0.03248 0.02689 -0.02473 1.01251 20 1PZ 0.04850 -0.00192 0.02912 0.02997 1.12991 21 6 C 1S -0.01046 0.20103 -0.00773 -0.42726 0.10829 22 1PX -0.00416 0.03559 0.08333 -0.04297 0.00772 23 1PY -0.01025 0.41983 -0.02970 -0.68278 0.21493 24 1PZ -0.00106 -0.12910 0.00394 0.22633 0.01923 25 7 H 1S -0.00491 -0.00355 0.00038 -0.00115 0.00145 26 8 H 1S 0.73440 -0.00004 -0.01000 -0.00483 -0.00628 27 9 H 1S -0.00053 0.51230 -0.30241 0.47500 0.62805 28 10 H 1S 0.01237 -0.01018 -0.00785 0.00771 -0.00138 29 11 C 1S 0.00316 0.00016 0.00101 -0.00014 0.00020 30 1PX -0.00208 0.00037 -0.00041 -0.00005 -0.00032 31 1PY 0.00361 0.00052 0.00106 -0.00012 -0.00009 32 1PZ -0.00715 -0.00062 -0.00162 0.00033 0.00018 33 12 C 1S -0.00362 0.00052 0.00090 0.00053 -0.00028 34 1PX 0.00543 -0.00011 -0.00003 -0.00034 0.00011 35 1PY -0.00060 0.00022 0.00082 -0.00026 0.00018 36 1PZ -0.00179 -0.00035 -0.00015 -0.00051 0.00054 37 13 C 1S 0.00128 0.00061 0.00140 0.00035 -0.00035 38 1PX -0.00274 -0.00075 -0.00188 -0.00035 0.00039 39 1PY 0.00215 0.00044 0.00112 0.00011 -0.00030 40 1PZ -0.00297 -0.00091 -0.00205 -0.00033 0.00048 41 14 C 1S -0.00333 0.00133 0.00245 0.00065 -0.00036 42 1PX 0.00337 0.00008 0.00019 0.00042 0.00012 43 1PY 0.00037 0.00293 0.00550 0.00119 -0.00092 44 1PZ 0.00043 0.00148 0.00298 0.00017 -0.00032 45 15 C 1S 0.01319 0.02098 0.03869 0.00809 -0.01016 46 1PX -0.02453 -0.02641 -0.04855 -0.01188 0.01176 47 1PY 0.01189 0.00783 0.01295 0.00351 -0.00231 48 1PZ -0.03167 0.00528 0.00501 0.00571 -0.00292 49 16 C 1S -0.02796 -0.00258 -0.00573 0.00053 0.00118 50 1PX 0.03755 0.00126 0.00537 -0.00339 0.00161 51 1PY -0.01926 -0.00412 -0.00745 -0.00300 0.00365 52 1PZ 0.00684 0.00017 0.00120 -0.00171 0.00071 53 17 H 1S -0.00485 -0.00032 -0.00096 0.00018 0.00009 54 18 H 1S 0.00142 -0.00014 -0.00026 -0.00018 -0.00023 55 19 H 1S -0.00108 -0.00051 -0.00113 -0.00022 0.00019 56 20 H 1S -0.00112 -0.00070 -0.00182 -0.00113 0.00041 57 21 H 1S -0.00149 0.00103 0.00156 0.00095 -0.00067 58 22 H 1S -0.00039 0.00030 0.00053 0.00013 -0.00015 59 23 H 1S 0.00185 0.00004 0.00023 -0.00006 0.00000 60 24 H 1S 0.00275 -0.00010 0.00015 -0.00038 -0.00011 61 25 H 1S 0.00373 0.03540 -0.00542 -0.05702 0.00867 62 26 H 1S 0.00013 0.00298 0.00244 0.00593 -0.00937 63 27 H 1S 0.00476 0.50638 -0.45279 0.11364 -0.70629 64 28 H 1S -0.46269 -0.00771 -0.00539 0.00598 0.00103 65 29 H 1S 0.00477 0.00222 0.00468 0.00157 -0.00125 66 30 H 1S -0.02514 0.00970 0.00671 -0.00400 0.00134 21 22 23 24 25 21 6 C 1S 1.08597 22 1PX -0.01683 1.11751 23 1PY -0.01258 0.01097 0.98753 24 1PZ 0.04222 0.04493 -0.02012 1.05154 25 7 H 1S -0.00014 0.00462 0.00640 0.01039 0.86105 26 8 H 1S -0.00274 -0.00078 0.00191 -0.00192 -0.00521 27 9 H 1S -0.01019 -0.00326 -0.00460 0.00955 0.00239 28 10 H 1S 0.51255 -0.80098 -0.19217 0.18169 -0.01505 29 11 C 1S -0.00181 -0.00236 0.00044 -0.00168 -0.00103 30 1PX 0.00352 0.00379 -0.00158 0.00231 0.00215 31 1PY 0.00048 0.00056 -0.00021 0.00092 -0.00209 32 1PZ -0.00129 -0.00145 0.00063 -0.00367 0.00656 33 12 C 1S 0.00009 0.00002 -0.00039 -0.00097 0.00443 34 1PX 0.00020 0.00007 0.00034 0.00115 -0.00522 35 1PY -0.00057 -0.00098 0.00066 0.00025 -0.00699 36 1PZ -0.00099 -0.00126 0.00093 0.00045 -0.00677 37 13 C 1S 0.00021 0.00000 0.00000 -0.00012 0.00163 38 1PX -0.00024 0.00016 -0.00023 -0.00030 0.00066 39 1PY 0.00027 0.00003 0.00009 0.00051 -0.00136 40 1PZ -0.00041 -0.00002 -0.00010 -0.00034 0.00113 41 14 C 1S -0.00114 -0.00016 -0.00016 0.00056 0.00738 42 1PX 0.00195 0.00026 -0.00010 -0.00125 -0.01105 43 1PY 0.00052 -0.00029 -0.00078 0.00007 -0.00891 44 1PZ -0.00002 -0.00037 0.00000 0.00074 -0.00550 45 15 C 1S 0.00499 0.00040 0.00134 -0.00244 -0.00396 46 1PX -0.00754 -0.00083 -0.00234 0.00432 0.00134 47 1PY 0.00244 0.00070 -0.00001 -0.00145 -0.00003 48 1PZ 0.00380 0.00172 0.00020 -0.00971 0.00919 49 16 C 1S -0.00007 0.00115 -0.00290 -0.00182 0.01334 50 1PX -0.00387 -0.00653 0.00872 0.01073 -0.06724 51 1PY -0.00253 -0.00255 -0.00032 0.00396 -0.03193 52 1PZ -0.00076 -0.00187 0.00197 0.00289 -0.01995 53 17 H 1S 0.00054 0.00068 -0.00078 -0.00027 0.00234 54 18 H 1S -0.00008 0.00040 0.00001 0.00060 -0.00127 55 19 H 1S -0.00014 0.00009 0.00000 0.00007 0.00122 56 20 H 1S -0.00079 -0.00031 0.00041 0.00119 -0.00294 57 21 H 1S 0.00103 0.00045 -0.00006 -0.00174 0.00154 58 22 H 1S -0.00010 -0.00006 -0.00009 -0.00020 0.00091 59 23 H 1S -0.00011 -0.00022 0.00022 0.00036 -0.00211 60 24 H 1S -0.00043 0.00164 0.00031 0.00173 -0.00758 61 25 H 1S -0.00725 -0.00341 -0.00429 0.00509 0.02548 62 26 H 1S 0.50616 0.49817 -0.12444 0.67334 0.06010 63 27 H 1S 0.00282 0.00727 -0.00894 0.00238 0.01049 64 28 H 1S 0.03499 0.00888 0.05610 -0.01071 0.00989 65 29 H 1S -0.00023 -0.00095 0.00188 0.00012 -0.00213 66 30 H 1S 0.03348 0.02302 -0.03655 -0.04468 -0.00388 26 27 28 29 30 26 8 H 1S 0.85862 27 9 H 1S -0.01578 0.87739 28 10 H 1S 0.00218 -0.00513 0.87831 29 11 C 1S 0.00580 -0.00002 0.00076 1.08655 30 1PX -0.00353 -0.00004 -0.00140 -0.01063 1.09763 31 1PY 0.00455 -0.00043 0.00002 -0.04407 -0.03803 32 1PZ -0.01018 0.00050 -0.00021 0.02698 -0.06224 33 12 C 1S 0.00061 0.00014 0.00000 0.19192 0.23169 34 1PX -0.00120 -0.00042 0.00019 -0.21574 -0.14978 35 1PY 0.00182 -0.00016 0.00053 -0.28483 -0.28065 36 1PZ 0.00009 0.00009 0.00044 -0.24394 -0.23296 37 13 C 1S 0.00340 -0.00030 0.00026 -0.00182 -0.00755 38 1PX -0.00567 0.00051 -0.00052 0.00471 0.00462 39 1PY 0.00295 -0.00041 0.00031 0.01209 0.02347 40 1PZ -0.00475 0.00057 -0.00046 0.01066 -0.00858 41 14 C 1S -0.00165 0.00026 -0.00021 -0.00427 -0.01521 42 1PX -0.00204 -0.00058 0.00065 -0.01395 0.00449 43 1PY -0.00007 -0.00050 0.00124 0.00324 0.01696 44 1PZ 0.00589 -0.00031 0.00057 -0.01873 -0.00041 45 15 C 1S 0.00215 -0.00759 0.00505 -0.00334 0.00875 46 1PX -0.00179 0.01067 -0.00570 0.00259 -0.00144 47 1PY 0.00751 -0.00297 0.00090 0.00328 -0.00464 48 1PZ -0.06055 -0.00098 -0.00230 0.01071 -0.04789 49 16 C 1S -0.00123 0.00487 -0.00026 0.23624 -0.10803 50 1PX 0.00362 -0.00581 0.00378 0.01891 0.14822 51 1PY 0.00121 0.00468 0.00192 -0.17997 0.09485 52 1PZ 0.00257 -0.00128 0.00086 0.38237 -0.10365 53 17 H 1S -0.00233 0.00080 -0.00027 0.51351 0.45467 54 18 H 1S 0.00910 -0.00003 -0.00006 -0.00345 0.00242 55 19 H 1S -0.00110 0.00023 -0.00025 0.03733 0.03317 56 20 H 1S 0.01466 0.00066 0.00012 -0.00210 0.00569 57 21 H 1S -0.00709 -0.00052 -0.00010 0.00633 -0.00524 58 22 H 1S -0.00022 -0.00002 0.00001 -0.00559 -0.00396 59 23 H 1S 0.00038 -0.00017 0.00021 -0.00839 -0.00664 60 24 H 1S 0.00177 -0.00039 0.00037 0.51044 -0.71270 61 25 H 1S 0.00967 -0.01168 0.00610 0.00125 -0.00599 62 26 H 1S 0.01023 -0.00468 0.01539 -0.00037 -0.00083 63 27 H 1S 0.06004 0.01589 -0.00460 -0.00021 0.00057 64 28 H 1S 0.02273 0.00775 -0.01174 -0.00594 0.00323 65 29 H 1S -0.00534 -0.00181 0.00117 -0.01495 -0.00031 66 30 H 1S -0.00275 0.00675 -0.01137 -0.00515 0.00600 31 32 33 34 35 31 1PY 1.04507 32 1PZ 0.00261 1.01011 33 12 C 1S 0.30919 0.20260 1.09497 34 1PX -0.28269 -0.19737 0.00159 1.08411 35 1PY -0.31208 -0.27636 -0.00460 -0.07481 1.02493 36 1PZ -0.31294 -0.14275 0.03812 -0.01278 0.01106 37 13 C 1S -0.00751 0.00585 0.20558 0.17301 0.29333 38 1PX 0.01386 0.00143 -0.22778 -0.08363 -0.26148 39 1PY 0.02115 0.01334 -0.30480 -0.24055 -0.30253 40 1PZ -0.00432 0.00692 0.22345 0.20359 0.30384 41 14 C 1S -0.00904 -0.01684 -0.00158 0.01217 -0.01004 42 1PX -0.01344 0.01525 0.00340 0.01193 -0.01021 43 1PY 0.00865 0.01963 0.00527 0.00323 0.01201 44 1PZ -0.01887 0.01245 -0.00781 -0.00496 -0.02661 45 15 C 1S -0.00700 0.00679 -0.02405 -0.00452 -0.00309 46 1PX 0.00121 -0.00074 -0.02128 -0.00078 0.00032 47 1PY 0.00842 -0.01354 0.00698 -0.02317 -0.03674 48 1PZ 0.04048 -0.03701 -0.03951 0.03228 0.05701 49 16 C 1S 0.18391 -0.45997 0.00063 0.00488 -0.00152 50 1PX 0.02941 0.02090 -0.01011 -0.00500 -0.00098 51 1PY -0.03220 0.34260 -0.00918 -0.00681 0.00482 52 1PZ 0.25259 -0.54086 0.00085 0.00611 0.00715 53 17 H 1S -0.70600 -0.06092 -0.00667 -0.00005 0.01435 54 18 H 1S -0.00684 -0.00354 0.50625 -0.54508 0.39267 55 19 H 1S 0.04696 0.02391 -0.01359 0.00420 0.00272 56 20 H 1S -0.00234 0.00703 0.00761 0.00513 0.00714 57 21 H 1S 0.00650 -0.00643 0.02378 0.02284 0.04341 58 22 H 1S -0.00619 -0.00688 0.00211 -0.01024 -0.00133 59 23 H 1S -0.00894 0.00246 0.51308 0.60098 -0.39511 60 24 H 1S -0.13664 0.42292 -0.00893 0.00304 -0.00415 61 25 H 1S 0.00119 -0.00541 -0.00539 0.00577 0.00717 62 26 H 1S 0.00042 0.00024 0.00009 -0.00037 -0.00032 63 27 H 1S 0.00022 -0.00067 -0.00013 0.00029 -0.00061 64 28 H 1S -0.00440 0.01067 -0.00130 -0.00053 0.00057 65 29 H 1S -0.00574 0.03419 0.00842 -0.01206 -0.01337 66 30 H 1S -0.00362 0.01363 -0.00019 -0.00207 -0.00225 36 37 38 39 40 36 1PZ 1.04594 37 13 C 1S -0.28095 1.09381 38 1PX 0.25667 0.03799 1.04756 39 1PY 0.33920 0.00920 -0.00986 1.04923 40 1PZ -0.18234 0.00393 -0.02900 0.07813 1.05254 41 14 C 1S 0.00604 0.19340 -0.28505 0.18803 -0.27016 42 1PX 0.01090 0.25342 -0.24427 0.22928 -0.30598 43 1PY -0.01281 -0.21167 0.24916 -0.10075 0.23782 44 1PZ 0.01048 0.28462 -0.33724 0.22816 -0.26011 45 15 C 1S 0.01879 -0.00375 0.00486 0.00240 0.00778 46 1PX 0.02300 0.00436 -0.01020 -0.00467 -0.00034 47 1PY -0.00685 0.00659 0.01293 0.00627 0.00988 48 1PZ 0.04990 -0.01135 -0.02288 -0.00299 -0.00973 49 16 C 1S 0.00563 -0.01878 0.00523 0.01228 -0.01093 50 1PX -0.02448 -0.03069 0.04365 -0.03218 0.03337 51 1PY -0.01936 -0.01616 0.02650 -0.03457 0.03146 52 1PZ -0.00642 -0.02610 0.03525 0.00473 -0.00296 53 17 H 1S 0.01372 0.00977 -0.01359 -0.01209 0.00924 54 18 H 1S 0.51693 0.00227 0.00351 0.00031 -0.00949 55 19 H 1S 0.01509 0.51270 0.32908 0.57858 0.51826 56 20 H 1S -0.01395 -0.00445 0.01362 -0.01123 0.00196 57 21 H 1S -0.02026 -0.00987 0.00670 0.00525 0.00337 58 22 H 1S 0.00435 0.50680 0.60690 -0.37756 -0.45554 59 23 H 1S 0.44045 -0.01407 0.01635 0.00062 0.00515 60 24 H 1S 0.00699 0.02331 -0.01374 -0.03787 0.02756 61 25 H 1S 0.00765 -0.00227 0.00032 0.00031 0.00023 62 26 H 1S -0.00045 0.00020 -0.00008 -0.00002 -0.00015 63 27 H 1S -0.00077 0.00018 -0.00022 0.00017 -0.00027 64 28 H 1S 0.00146 -0.00372 0.00542 -0.00325 0.00499 65 29 H 1S -0.00954 0.00085 -0.00508 -0.00577 0.00300 66 30 H 1S -0.00234 -0.00439 0.00724 -0.00450 0.00681 41 42 43 44 45 41 14 C 1S 1.08260 42 1PX 0.02032 1.03149 43 1PY 0.05048 -0.02498 1.05711 44 1PZ -0.01186 -0.06737 0.02785 1.07967 45 15 C 1S 0.24978 -0.40066 -0.31577 -0.09401 1.09570 46 1PX 0.29819 -0.32937 -0.33809 -0.08769 0.00380 47 1PY 0.28546 -0.42590 -0.23763 -0.10449 0.02341 48 1PZ 0.02090 -0.00224 -0.01109 0.16501 -0.03631 49 16 C 1S -0.00961 0.00439 0.01915 0.02121 0.27105 50 1PX 0.00124 0.00414 -0.03571 -0.04538 -0.11528 51 1PY -0.01122 0.02257 0.01632 -0.00326 0.46231 52 1PZ 0.00636 0.00048 -0.01177 -0.01678 0.00130 53 17 H 1S -0.00137 0.00322 0.00344 0.00572 0.03670 54 18 H 1S -0.00549 -0.00838 0.00330 -0.00557 0.00445 55 19 H 1S -0.00879 -0.00048 0.00756 -0.00715 0.03381 56 20 H 1S 0.51168 -0.27333 0.71843 0.33920 0.00137 57 21 H 1S 0.51052 0.42950 0.14999 -0.70301 -0.00127 58 22 H 1S -0.00342 -0.00801 0.00707 -0.00054 0.00763 59 23 H 1S 0.03788 0.03252 -0.03370 0.04050 0.00840 60 24 H 1S 0.00443 -0.00076 -0.00562 -0.00382 0.00013 61 25 H 1S -0.00237 0.00397 0.00365 0.00406 -0.00379 62 26 H 1S 0.00018 -0.00045 -0.00067 -0.00044 0.00020 63 27 H 1S -0.00055 0.00037 -0.00061 -0.00050 0.00101 64 28 H 1S 0.00117 -0.00433 -0.00311 -0.00507 -0.00911 65 29 H 1S 0.00043 -0.00244 -0.00477 0.00237 -0.01255 66 30 H 1S 0.00617 -0.00801 -0.00861 -0.00657 -0.01759 46 47 48 49 50 46 1PX 0.94971 47 1PY -0.01407 0.97653 48 1PZ -0.01278 -0.02310 1.03957 49 16 C 1S 0.11592 -0.44691 -0.15661 1.13358 50 1PX 0.12378 0.11826 0.56263 -0.02157 1.03940 51 1PY 0.23851 -0.63064 0.10731 -0.05373 0.02594 52 1PZ 0.03346 -0.03109 0.31958 -0.05474 -0.04650 53 17 H 1S 0.00930 -0.04864 -0.03019 -0.01082 0.02639 54 18 H 1S 0.00239 -0.00316 0.01508 0.01132 -0.00600 55 19 H 1S 0.02929 0.02812 -0.01057 0.00641 0.01921 56 20 H 1S -0.00687 0.00400 0.03164 0.04585 -0.04125 57 21 H 1S 0.00179 -0.00258 -0.03136 -0.01509 0.06448 58 22 H 1S 0.00521 0.01118 -0.00327 0.00260 0.01270 59 23 H 1S 0.00852 -0.00459 0.02412 0.03144 -0.01151 60 24 H 1S 0.00810 -0.00875 0.05244 0.00594 -0.01833 61 25 H 1S 0.00574 -0.00419 -0.00485 -0.01527 0.06955 62 26 H 1S -0.00050 0.00008 -0.00093 0.00075 -0.00430 63 27 H 1S -0.00149 0.00059 -0.00200 0.00030 -0.00236 64 28 H 1S 0.01051 -0.00963 0.06126 0.00120 0.00363 65 29 H 1S -0.00367 0.02166 0.02985 0.56899 0.47230 66 30 H 1S 0.01599 -0.00674 0.07519 0.01843 -0.03898 51 52 53 54 55 51 1PY 1.01456 52 1PZ 0.02496 0.99611 53 17 H 1S 0.00610 0.00478 0.87359 54 18 H 1S -0.01188 0.00961 0.04908 0.86935 55 19 H 1S 0.00892 0.00910 -0.00392 -0.00964 0.87885 56 20 H 1S 0.04445 -0.01580 0.00765 0.00524 -0.01789 57 21 H 1S 0.02357 0.02482 -0.00264 0.00377 0.01902 58 22 H 1S 0.00656 0.00445 0.00488 0.06163 0.01448 59 23 H 1S -0.02006 0.03398 -0.01862 0.01389 0.00060 60 24 H 1S -0.00581 -0.01386 0.01699 -0.02068 -0.00577 61 25 H 1S 0.02834 0.02116 -0.00301 0.00118 -0.00045 62 26 H 1S -0.00196 -0.00140 -0.00020 0.00157 0.00001 63 27 H 1S -0.00139 -0.00093 0.00005 0.00024 0.00002 64 28 H 1S 0.00566 0.00059 0.00244 -0.00070 0.00189 65 29 H 1S -0.28376 -0.58567 -0.01925 0.00174 0.00544 66 30 H 1S -0.01041 -0.02445 0.00422 -0.00095 0.00280 56 57 58 59 60 56 20 H 1S 0.86371 57 21 H 1S 0.02020 0.85933 58 22 H 1S 0.05185 -0.02014 0.87117 59 23 H 1S -0.00314 -0.00612 -0.00955 0.87945 60 24 H 1S -0.00211 0.00953 0.00285 0.02227 0.85929 61 25 H 1S 0.00342 -0.00205 -0.00071 0.00222 0.01936 62 26 H 1S -0.00011 0.00003 0.00005 -0.00013 0.00701 63 27 H 1S 0.00017 0.00015 -0.00007 0.00008 0.00010 64 28 H 1S 0.00602 0.00719 0.00039 -0.00085 0.00057 65 29 H 1S 0.00214 0.00738 0.00601 -0.00332 0.05712 66 30 H 1S -0.00492 0.00860 0.00088 -0.00176 0.00139 61 62 63 64 65 61 25 H 1S 0.86001 62 26 H 1S -0.01400 0.86745 63 27 H 1S 0.00611 0.06360 0.86702 64 28 H 1S -0.00273 0.00626 -0.01485 0.85969 65 29 H 1S 0.00365 -0.00028 -0.00022 0.00513 0.87511 66 30 H 1S 0.00554 0.00235 0.00036 -0.00777 0.01867 66 66 30 H 1S 0.85375 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.08423 2 1PX 0.00000 1.05746 3 1PY 0.00000 0.00000 1.07308 4 1PZ 0.00000 0.00000 0.00000 1.06300 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.12885 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 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 6 7 8 9 10 6 1PX 0.95481 7 1PY 0.00000 0.97809 8 1PZ 0.00000 0.00000 1.06162 9 3 C 1S 0.00000 0.00000 0.00000 1.09138 10 1PX 0.00000 0.00000 0.00000 0.00000 0.96138 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 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 11 12 13 14 15 11 1PY 0.95679 12 1PZ 0.00000 0.99378 13 4 C 1S 0.00000 0.00000 1.08137 14 1PX 0.00000 0.00000 0.00000 1.01039 15 1PY 0.00000 0.00000 0.00000 0.00000 1.06139 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 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 16 17 18 19 20 16 1PZ 1.11357 17 5 C 1S 0.00000 1.08600 18 1PX 0.00000 0.00000 1.01624 19 1PY 0.00000 0.00000 0.00000 1.01251 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.12991 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 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 21 22 23 24 25 21 6 C 1S 1.08597 22 1PX 0.00000 1.11751 23 1PY 0.00000 0.00000 0.98753 24 1PZ 0.00000 0.00000 0.00000 1.05154 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.86105 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 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 26 27 28 29 30 26 8 H 1S 0.85862 27 9 H 1S 0.00000 0.87739 28 10 H 1S 0.00000 0.00000 0.87831 29 11 C 1S 0.00000 0.00000 0.00000 1.08655 30 1PX 0.00000 0.00000 0.00000 0.00000 1.09763 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 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 31 32 33 34 35 31 1PY 1.04507 32 1PZ 0.00000 1.01011 33 12 C 1S 0.00000 0.00000 1.09497 34 1PX 0.00000 0.00000 0.00000 1.08411 35 1PY 0.00000 0.00000 0.00000 0.00000 1.02493 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 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 36 37 38 39 40 36 1PZ 1.04594 37 13 C 1S 0.00000 1.09381 38 1PX 0.00000 0.00000 1.04756 39 1PY 0.00000 0.00000 0.00000 1.04923 40 1PZ 0.00000 0.00000 0.00000 0.00000 1.05254 41 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 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 41 42 43 44 45 41 14 C 1S 1.08260 42 1PX 0.00000 1.03149 43 1PY 0.00000 0.00000 1.05711 44 1PZ 0.00000 0.00000 0.00000 1.07967 45 15 C 1S 0.00000 0.00000 0.00000 0.00000 1.09570 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 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 46 47 48 49 50 46 1PX 0.94971 47 1PY 0.00000 0.97653 48 1PZ 0.00000 0.00000 1.03957 49 16 C 1S 0.00000 0.00000 0.00000 1.13358 50 1PX 0.00000 0.00000 0.00000 0.00000 1.03940 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 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 51 52 53 54 55 51 1PY 1.01456 52 1PZ 0.00000 0.99611 53 17 H 1S 0.00000 0.00000 0.87359 54 18 H 1S 0.00000 0.00000 0.00000 0.86935 55 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.87885 56 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 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 56 57 58 59 60 56 20 H 1S 0.86371 57 21 H 1S 0.00000 0.85933 58 22 H 1S 0.00000 0.00000 0.87117 59 23 H 1S 0.00000 0.00000 0.00000 0.87945 60 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.85929 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 0.86001 62 26 H 1S 0.00000 0.86745 63 27 H 1S 0.00000 0.00000 0.86702 64 28 H 1S 0.00000 0.00000 0.00000 0.85969 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.87511 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 66 30 H 1S 0.85375 Gross orbital populations: 1 1 1 C 1S 1.08423 2 1PX 1.05746 3 1PY 1.07308 4 1PZ 1.06300 5 2 C 1S 1.12885 6 1PX 0.95481 7 1PY 0.97809 8 1PZ 1.06162 9 3 C 1S 1.09138 10 1PX 0.96138 11 1PY 0.95679 12 1PZ 0.99378 13 4 C 1S 1.08137 14 1PX 1.01039 15 1PY 1.06139 16 1PZ 1.11357 17 5 C 1S 1.08600 18 1PX 1.01624 19 1PY 1.01251 20 1PZ 1.12991 21 6 C 1S 1.08597 22 1PX 1.11751 23 1PY 0.98753 24 1PZ 1.05154 25 7 H 1S 0.86105 26 8 H 1S 0.85862 27 9 H 1S 0.87739 28 10 H 1S 0.87831 29 11 C 1S 1.08655 30 1PX 1.09763 31 1PY 1.04507 32 1PZ 1.01011 33 12 C 1S 1.09497 34 1PX 1.08411 35 1PY 1.02493 36 1PZ 1.04594 37 13 C 1S 1.09381 38 1PX 1.04756 39 1PY 1.04923 40 1PZ 1.05254 41 14 C 1S 1.08260 42 1PX 1.03149 43 1PY 1.05711 44 1PZ 1.07967 45 15 C 1S 1.09570 46 1PX 0.94971 47 1PY 0.97653 48 1PZ 1.03957 49 16 C 1S 1.13358 50 1PX 1.03940 51 1PY 1.01456 52 1PZ 0.99611 53 17 H 1S 0.87359 54 18 H 1S 0.86935 55 19 H 1S 0.87885 56 20 H 1S 0.86371 57 21 H 1S 0.85933 58 22 H 1S 0.87117 59 23 H 1S 0.87945 60 24 H 1S 0.85929 61 25 H 1S 0.86001 62 26 H 1S 0.86745 63 27 H 1S 0.86702 64 28 H 1S 0.85969 65 29 H 1S 0.87511 66 30 H 1S 0.85375 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.277770 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.123375 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.003327 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.266723 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.244657 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.242548 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 0.861054 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858624 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.877388 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.878312 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.239354 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.249954 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.243134 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.250867 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.061506 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.183652 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.873586 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.869345 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.878846 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.863709 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.859334 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.871169 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.879449 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859292 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.860013 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.867450 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.867017 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.859687 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.875110 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853747 Mulliken charges: 1 1 C -0.277770 2 C -0.123375 3 C -0.003327 4 C -0.266723 5 C -0.244657 6 C -0.242548 7 H 0.138946 8 H 0.141376 9 H 0.122612 10 H 0.121688 11 C -0.239354 12 C -0.249954 13 C -0.243134 14 C -0.250867 15 C -0.061506 16 C -0.183652 17 H 0.126414 18 H 0.130655 19 H 0.121154 20 H 0.136291 21 H 0.140666 22 H 0.128831 23 H 0.120551 24 H 0.140708 25 H 0.139987 26 H 0.132550 27 H 0.132983 28 H 0.140313 29 H 0.124890 30 H 0.146253 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.001162 2 C 0.022878 3 C -0.003327 4 C 0.014967 5 C 0.010938 6 C 0.011691 11 C 0.027767 12 C 0.001252 13 C 0.006850 14 C 0.026089 15 C -0.061506 16 C -0.058763 APT charges: 1 1 C -0.277770 2 C -0.123375 3 C -0.003327 4 C -0.266723 5 C -0.244657 6 C -0.242548 7 H 0.138946 8 H 0.141376 9 H 0.122612 10 H 0.121688 11 C -0.239354 12 C -0.249954 13 C -0.243134 14 C -0.250867 15 C -0.061506 16 C -0.183652 17 H 0.126414 18 H 0.130655 19 H 0.121154 20 H 0.136291 21 H 0.140666 22 H 0.128831 23 H 0.120551 24 H 0.140708 25 H 0.139987 26 H 0.132550 27 H 0.132983 28 H 0.140313 29 H 0.124890 30 H 0.146253 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.001162 2 C 0.022878 3 C -0.003327 4 C 0.014967 5 C 0.010938 6 C 0.011691 11 C 0.027767 12 C 0.001252 13 C 0.006850 14 C 0.026089 15 C -0.061506 16 C -0.058763 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1488 Y= 0.0426 Z= 0.9407 Tot= 0.9533 N-N= 4.165485546544D+02 E-N=-7.493130068907D+02 KE=-4.355697923667D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.096769 -1.165215 2 O -1.060284 -1.127998 3 O -0.979948 -1.037339 4 O -0.960404 -1.028353 5 O -0.936036 -1.004578 6 O -0.879498 -0.942631 7 O -0.808138 -0.861925 8 O -0.787431 -0.841108 9 O -0.746780 -0.811139 10 O -0.729536 -0.785838 11 O -0.656256 -0.722219 12 O -0.619991 -0.666317 13 O -0.600923 -0.641294 14 O -0.580974 -0.629584 15 O -0.564367 -0.614937 16 O -0.551968 -0.579108 17 O -0.527370 -0.575238 18 O -0.526711 -0.568737 19 O -0.502931 -0.542378 20 O -0.491366 -0.522679 21 O -0.481914 -0.521016 22 O -0.467572 -0.497509 23 O -0.463382 -0.509551 24 O -0.460293 -0.502369 25 O -0.445006 -0.509669 26 O -0.433191 -0.482502 27 O -0.428837 -0.465087 28 O -0.417722 -0.473945 29 O -0.416592 -0.462654 30 O -0.404728 -0.449173 31 O -0.392965 -0.455800 32 O -0.329747 -0.412676 33 O -0.273566 -0.367926 34 V 0.006228 -0.332381 35 V 0.064695 -0.299453 36 V 0.150793 -0.218384 37 V 0.152221 -0.220564 38 V 0.154122 -0.223035 39 V 0.158272 -0.212584 40 V 0.159407 -0.228676 41 V 0.167695 -0.225252 42 V 0.174007 -0.229651 43 V 0.178795 -0.218919 44 V 0.184148 -0.246991 45 V 0.189282 -0.221033 46 V 0.204826 -0.246563 47 V 0.209603 -0.259331 48 V 0.211066 -0.262556 49 V 0.212296 -0.259906 50 V 0.213261 -0.252356 51 V 0.218269 -0.241077 52 V 0.223591 -0.252334 53 V 0.224926 -0.256950 54 V 0.226430 -0.245535 55 V 0.230234 -0.242783 56 V 0.231408 -0.254296 57 V 0.236836 -0.265446 58 V 0.238555 -0.271449 59 V 0.240598 -0.266716 60 V 0.241490 -0.271310 61 V 0.242007 -0.266864 62 V 0.243841 -0.267481 63 V 0.244526 -0.276817 64 V 0.245178 -0.262215 65 V 0.251028 -0.247076 66 V 0.253000 -0.244064 Total kinetic energy from orbitals=-4.355697923667D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 90.913 -0.469 70.984 -1.462 3.974 47.567 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002030 -0.000003010 0.000000389 2 6 -0.000005571 0.000024885 0.000003198 3 6 -0.000013293 -0.000008537 0.000011531 4 6 -0.000002122 -0.000001710 -0.000001658 5 6 -0.000000872 -0.000003881 -0.000003557 6 6 0.000008630 0.000001756 -0.000000251 7 1 -0.000000108 -0.000001122 -0.000001316 8 1 0.000001874 0.000000021 0.000000761 9 1 -0.000001351 0.000001087 -0.000000516 10 1 -0.000000348 -0.000000767 0.000001012 11 6 -0.000005951 -0.000005157 -0.000001114 12 6 0.000000961 0.000000639 0.000002680 13 6 0.000000670 0.000000603 0.000000237 14 6 -0.000003123 0.000001081 -0.000000376 15 6 0.000010527 -0.000006807 -0.000008157 16 6 0.000005661 0.000007740 -0.000001592 17 1 0.000000064 -0.000000152 0.000000512 18 1 -0.000000095 -0.000000040 0.000000312 19 1 0.000000316 0.000000243 -0.000000638 20 1 -0.000000518 0.000000115 -0.000000715 21 1 0.000000581 0.000000044 0.000000572 22 1 -0.000000429 -0.000000693 -0.000000020 23 1 0.000000426 -0.000000129 -0.000000114 24 1 0.000003454 -0.000000478 -0.000000453 25 1 -0.000002633 0.000002702 -0.000001053 26 1 0.000000627 0.000000321 -0.000001094 27 1 0.000000336 -0.000001349 -0.000001203 28 1 -0.000000543 0.000001362 0.000000958 29 1 0.000001740 -0.000002930 0.000002161 30 1 -0.000000942 -0.000005837 -0.000000498 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024885 RMS 0.000004317 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 0.1754 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.305044 -1.278234 -0.281808 2 6 0 -1.077649 -0.754704 -0.963870 3 6 0 -0.508504 0.468531 -0.557835 4 6 0 -1.255643 1.533451 0.174732 5 6 0 -2.709653 1.116372 0.453452 6 6 0 -2.790876 -0.363481 0.856843 7 1 0 -3.116286 -1.404485 -1.029356 8 1 0 -0.735766 1.755273 1.129770 9 1 0 -3.138716 1.752811 1.247930 10 1 0 -3.827056 -0.626361 1.135315 11 6 0 1.437193 -1.560716 0.499472 12 6 0 2.252469 -0.481598 1.285930 13 6 0 2.939813 0.599446 0.413482 14 6 0 1.991309 1.328978 -0.589914 15 6 0 0.856573 0.401313 -0.803534 16 6 0 1.191764 -0.996325 -0.865392 17 1 0 2.001763 -2.507127 0.437936 18 1 0 1.562260 0.023460 1.987450 19 1 0 3.411237 1.346216 1.075268 20 1 0 1.646611 2.293892 -0.177271 21 1 0 2.534310 1.561407 -1.523892 22 1 0 3.756321 0.123752 -0.160834 23 1 0 3.019217 -0.984784 1.899251 24 1 0 0.507960 -1.788253 1.051598 25 1 0 -2.101703 -2.294489 0.114233 26 1 0 -2.172265 -0.534385 1.758930 27 1 0 -3.326031 1.288633 -0.449802 28 1 0 -1.233554 2.475205 -0.409221 29 1 0 1.780020 -1.393763 -1.679805 30 1 0 -0.827334 -1.242209 -1.901449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498597 0.000000 3 C 2.520900 1.408934 0.000000 4 C 3.035663 2.561982 1.492959 0.000000 5 C 2.537411 2.858875 2.507480 1.538111 0.000000 6 C 1.539264 2.530455 2.811188 2.533884 1.535996 7 H 1.110352 2.140689 3.245158 3.680122 2.952760 8 H 3.695585 3.286366 2.134330 1.109763 2.182162 9 H 3.496047 3.927810 3.439211 2.178494 1.104692 10 H 2.179379 3.461544 3.883082 3.492803 2.179597 11 C 3.833345 3.019181 3.003578 4.114692 4.936117 12 C 4.885014 4.028136 3.453287 4.195478 5.279128 13 C 5.614058 4.457670 3.584898 4.304790 5.673207 14 C 5.034991 3.728281 2.643949 3.342034 4.820048 15 C 3.617859 2.259048 1.388641 2.588474 3.848284 16 C 3.556363 2.284363 2.265239 3.670344 4.628595 17 H 4.536166 3.810358 4.018401 5.196754 5.943688 18 H 4.669045 4.035461 3.311288 3.675132 4.668709 19 H 6.434692 5.359295 4.336096 4.756657 6.156686 20 H 5.327907 4.163444 2.849788 3.020803 4.556468 21 H 5.746798 4.327152 3.374369 4.153294 5.622019 22 H 6.222567 4.978334 4.297117 5.217244 6.570499 23 H 5.761154 5.003470 4.538085 5.252609 6.270977 24 H 3.154534 2.764867 2.952381 3.861724 4.375804 25 H 1.109491 2.140545 3.259485 3.920792 3.481184 26 H 2.176133 2.942851 3.023465 2.761490 2.172109 27 H 2.767570 3.081350 2.936443 2.176347 1.107007 28 H 3.905461 3.280892 2.138814 1.108327 2.183918 29 H 4.319201 3.014503 3.156628 4.606858 5.568548 30 H 2.192752 1.085989 2.198541 3.492602 3.827739 6 7 8 9 10 6 C 0.000000 7 H 2.178837 0.000000 8 H 2.964301 4.506970 0.000000 9 H 2.180053 3.892950 2.405854 0.000000 10 H 1.104681 2.407586 3.902343 2.479305 0.000000 11 C 4.408816 4.805819 4.014326 5.698999 5.384202 12 C 5.062944 5.919106 3.735978 5.836001 6.083113 13 C 5.827916 6.540174 3.919042 6.243002 6.914778 14 C 5.275113 5.809687 3.252073 5.465754 6.375981 15 C 4.079908 4.369842 2.847177 4.690137 5.172197 16 C 4.384976 4.330448 3.907344 5.547697 5.415557 17 H 5.266887 5.437205 5.112804 6.725154 6.164313 18 H 4.514176 5.747081 3.002618 5.063271 5.494827 19 H 6.437156 7.389477 4.167485 6.564831 7.502503 20 H 5.274686 6.090093 2.770232 5.022282 6.341276 21 H 6.142532 6.400807 4.215793 6.316871 7.233581 22 H 6.643708 7.093840 4.950391 7.223571 7.729830 23 H 5.935471 6.811556 4.711679 6.770435 6.898081 24 H 3.598642 4.196762 3.756268 5.086839 4.488804 25 H 2.180647 1.768978 4.392912 4.329122 2.608083 26 H 1.107091 3.069657 2.775230 2.535037 1.770788 27 H 2.173291 2.762745 3.069572 1.769984 2.535907 28 H 3.476536 4.356747 1.770477 2.626337 4.327996 29 H 5.328148 4.939333 4.913178 6.531962 6.320847 30 H 3.497976 2.454829 4.263985 4.922522 4.312717 11 12 13 14 15 11 C 0.000000 12 C 1.564509 0.000000 13 C 2.632786 1.549924 0.000000 14 C 3.137537 2.620149 1.561628 0.000000 15 C 2.425799 2.663441 2.420801 1.481156 0.000000 16 C 1.497206 2.453208 2.690294 2.474307 1.438600 17 H 1.103731 2.210140 3.245202 3.971434 3.363292 18 H 2.177001 1.106166 2.169513 2.920833 2.903508 19 H 3.560708 2.174402 1.103570 2.188452 3.308935 20 H 3.919162 3.195522 2.211901 1.104604 2.144346 21 H 3.878829 3.485456 2.200732 1.105074 2.163224 22 H 2.941392 2.172819 1.105807 2.179896 2.983059 23 H 2.189493 1.103295 2.173384 3.550498 3.728718 24 H 1.104577 2.192162 3.467306 3.822567 2.890890 25 H 3.634642 4.859863 5.820765 5.511632 4.106220 26 H 3.958254 4.450257 5.406399 5.130745 4.076225 27 H 5.631005 6.104601 6.362472 5.319339 4.290296 28 H 4.924152 4.875303 4.648904 3.427277 2.970714 29 H 2.212386 3.138605 3.114459 2.940378 2.200659 30 H 3.315712 4.497010 4.789781 4.034337 2.596560 16 17 18 19 20 16 C 0.000000 17 H 2.153436 0.000000 18 H 3.052202 2.999672 0.000000 19 H 3.765597 4.152236 2.449587 0.000000 20 H 3.392038 4.853287 3.138150 2.362381 0.000000 21 H 2.962776 4.548115 3.954704 2.751535 1.771422 22 H 2.885814 3.218466 3.072309 1.772414 3.026657 23 H 3.314056 2.342687 1.773996 2.503236 4.116516 24 H 2.183939 1.767713 2.295577 4.272526 4.412545 25 H 3.673122 4.121703 4.722971 6.676139 5.931953 26 H 4.291521 4.802005 3.782867 5.931235 5.131455 27 H 5.079786 6.601611 5.606804 6.907962 5.080550 28 H 4.259317 6.000716 4.423987 5.005238 2.895173 29 H 1.080403 2.402827 3.937601 4.214117 3.984244 30 H 2.282680 3.882850 4.736624 5.790187 4.647279 21 22 23 24 25 21 H 0.000000 22 H 2.327679 0.000000 23 H 4.293732 2.452778 0.000000 24 H 4.686093 3.959495 2.769565 0.000000 25 H 6.248521 6.343500 5.579018 2.818735 0.000000 26 H 6.109101 6.266320 5.212872 3.042386 2.409974 27 H 5.964200 7.183325 7.137833 5.140128 3.828300 28 H 4.034145 5.521765 5.948666 4.831557 4.876235 29 H 3.053897 2.918199 3.809529 3.038803 4.370087 30 H 4.393571 5.089742 5.413644 3.286587 2.606585 26 27 28 29 30 26 H 0.000000 27 H 3.087567 0.000000 28 H 3.826185 2.405838 0.000000 29 H 5.308859 5.897450 5.066056 0.000000 30 H 3.963361 3.841345 4.026279 2.621142 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): 1.7316171 0.6676283 0.5967551 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 416.5860460429 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\TS IRC.chk" B after Tr= -0.002698 -0.001617 0.046937 Rot= 1.000000 -0.000058 -0.000041 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) = 0.902160648365E-01 A.U. after 15 cycles NFock= 14 Conv=0.75D-08 -V/T= 1.0021 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=1.01D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.64D-03 Max=3.50D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=3.12D-04 Max=5.28D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=8.09D-05 Max=1.26D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.75D-05 Max=2.39D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=3.78D-06 Max=5.81D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=9.30D-07 Max=1.90D-05 NDo= 93 LinEq1: Iter= 7 NonCon= 88 RMS=1.87D-07 Max=2.94D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 29 RMS=3.00D-08 Max=3.55D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=5.01D-09 Max=4.47D-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 0.001335134 -0.000414260 0.000193910 2 6 0.002165156 -0.001180867 -0.000365365 3 6 0.000596424 0.001266844 -0.000119379 4 6 -0.000216548 0.000404955 -0.000281927 5 6 0.000004749 -0.000141018 -0.000182738 6 6 0.000483645 -0.000144110 -0.000207120 7 1 0.000140798 -0.000003559 -0.000017143 8 1 -0.000019476 0.000023306 -0.000013318 9 1 -0.000011212 -0.000022418 -0.000010340 10 1 0.000038950 -0.000042511 -0.000050306 11 6 0.000195150 0.000196043 0.000088288 12 6 -0.000005463 0.000050293 -0.000037475 13 6 0.000147206 -0.000175210 -0.000049581 14 6 0.000146527 -0.000046841 0.000435103 15 6 -0.000384838 0.000921861 0.000508409 16 6 -0.003810942 -0.000922231 0.000204878 17 1 0.000051442 0.000050506 -0.000050610 18 1 0.000003538 0.000018411 -0.000005062 19 1 0.000037476 -0.000026764 -0.000006080 20 1 0.000067106 0.000018585 0.000029589 21 1 -0.000025515 -0.000031699 0.000006562 22 1 -0.000000617 -0.000026916 -0.000012424 23 1 -0.000006754 0.000006245 0.000012424 24 1 0.000078839 -0.000057671 0.000067776 25 1 0.000037668 -0.000022777 0.000039721 26 1 0.000011702 0.000013375 0.000003300 27 1 -0.000009053 -0.000023336 -0.000011120 28 1 -0.000050169 0.000055678 0.000012845 29 1 -0.000646726 -0.000175897 -0.000043539 30 1 -0.000354197 0.000431985 -0.000139279 ------------------------------------------------------------------- Cartesian Forces: Max 0.003810942 RMS 0.000564759 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 = 0.000001104 at pt 43 Maximum DWI gradient std dev = 0.039638411 at pt 41 Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17541 NET REACTION COORDINATE UP TO THIS POINT = 0.17541 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.299088 -1.279968 -0.280920 2 6 0 -1.068418 -0.759393 -0.964550 3 6 0 -0.505679 0.473774 -0.558548 4 6 0 -1.256606 1.535253 0.173547 5 6 0 -2.709613 1.115782 0.452648 6 6 0 -2.788769 -0.364096 0.855913 7 1 0 -3.108864 -1.404299 -1.030568 8 1 0 -0.736917 1.756541 1.129118 9 1 0 -3.139228 1.751635 1.247402 10 1 0 -3.825082 -0.628523 1.132666 11 6 0 1.438038 -1.559835 0.499995 12 6 0 2.252470 -0.481386 1.285735 13 6 0 2.940423 0.598703 0.413295 14 6 0 1.991967 1.328779 -0.588018 15 6 0 0.854554 0.405633 -0.801192 16 6 0 1.174919 -1.000410 -0.864396 17 1 0 2.004799 -2.504797 0.435009 18 1 0 1.562415 0.024324 1.987128 19 1 0 3.413087 1.344883 1.075060 20 1 0 1.650058 2.294977 -0.175584 21 1 0 2.533109 1.559831 -1.523601 22 1 0 3.756290 0.122437 -0.161452 23 1 0 3.018851 -0.984429 1.899894 24 1 0 0.511717 -1.791629 1.056064 25 1 0 -2.099980 -2.296189 0.116419 26 1 0 -2.171602 -0.533686 1.759239 27 1 0 -3.326532 1.287499 -0.450331 28 1 0 -1.236128 2.478184 -0.408567 29 1 0 1.748036 -1.404816 -1.686167 30 1 0 -0.842160 -1.224789 -1.918927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500965 0.000000 3 C 2.523688 1.414996 0.000000 4 C 3.036243 2.568283 1.492176 0.000000 5 C 2.538951 2.866749 2.508388 1.537882 0.000000 6 C 1.539804 2.535735 2.813401 2.533905 1.535881 7 H 1.110481 2.140953 3.244462 3.677189 2.951295 8 H 3.694451 3.289872 2.132411 1.110028 2.181677 9 H 3.497459 3.935257 3.439471 2.178130 1.104768 10 H 2.179740 3.466214 3.885061 3.492693 2.179288 11 C 3.828089 3.011299 3.005680 4.116703 4.936008 12 C 4.879429 4.021115 3.452695 4.197311 5.278944 13 C 5.609261 4.451257 3.582695 4.306932 5.673784 14 C 5.031205 3.724003 2.640102 3.343029 4.820084 15 C 3.613501 2.254283 1.383385 2.585180 3.844439 16 C 3.533740 2.258468 2.256362 3.663226 4.615458 17 H 4.531689 3.801298 4.020143 5.198763 5.944290 18 H 4.664378 4.030868 3.310511 3.676801 4.668632 19 H 6.430977 5.354613 4.334079 4.759728 6.158518 20 H 5.327953 4.164343 2.847919 3.024529 4.559814 21 H 5.740979 4.319993 3.368246 4.152452 5.620398 22 H 6.216801 4.969950 4.294823 5.218947 6.570521 23 H 5.755325 4.996144 4.537908 5.254390 6.270623 24 H 3.154354 2.764999 2.962114 3.869619 4.381109 25 H 1.109156 2.143445 3.266508 3.923581 3.482276 26 H 2.176106 2.947369 3.026947 2.762633 2.171953 27 H 2.770601 3.090836 2.937869 2.176051 1.107000 28 H 3.907670 3.289247 2.138623 1.108330 2.183801 29 H 4.285968 2.978207 3.143224 4.596783 5.549646 30 H 2.192886 1.085644 2.202038 3.488272 3.819689 6 7 8 9 10 6 C 0.000000 7 H 2.177911 0.000000 8 H 2.963417 4.503475 0.000000 9 H 2.180002 3.892299 2.405226 0.000000 10 H 1.104744 2.407152 3.901962 2.479660 0.000000 11 C 4.407081 4.800118 4.015541 5.698755 5.382198 12 C 5.060889 5.912777 3.737550 5.835946 6.081260 13 C 5.826365 6.533807 3.921201 6.243968 6.913439 14 C 5.273159 5.803796 3.252437 5.465962 6.374155 15 C 4.075816 4.363158 2.843207 4.686016 5.168005 16 C 4.367513 4.305988 3.902562 5.535820 5.396903 17 H 5.266693 5.432179 5.114469 6.725936 6.163980 18 H 4.512573 5.741803 3.003944 5.063224 5.493764 19 H 6.436743 7.384275 4.170721 6.567190 7.502583 20 H 5.276158 6.087937 2.773051 5.025671 6.343149 21 H 6.138890 6.392262 4.215291 6.315905 7.229886 22 H 6.641502 7.086369 4.952249 7.224080 7.727606 23 H 5.933225 6.805351 4.713047 6.770062 6.895994 24 H 3.601543 4.196745 3.762172 5.091241 4.490714 25 H 2.180427 1.768868 4.394101 4.329439 2.605733 26 H 1.107092 3.069112 2.774980 2.533963 1.770758 27 H 2.173300 2.762215 3.069327 1.769973 2.534871 28 H 3.476803 4.355192 1.770439 2.625242 4.327783 29 H 5.303571 4.900948 4.908666 6.515701 6.293497 30 H 3.497115 2.441178 4.264972 4.915411 4.308779 11 12 13 14 15 11 C 0.000000 12 C 1.563246 0.000000 13 C 2.631343 1.549524 0.000000 14 C 3.136032 2.618303 1.560515 0.000000 15 C 2.428292 2.663877 2.421385 1.480321 0.000000 16 C 1.497915 2.460400 2.703084 2.483762 1.443463 17 H 1.103810 2.208907 3.241540 3.967752 3.364798 18 H 2.176371 1.106287 2.169278 2.918475 2.901929 19 H 3.559341 2.174092 1.103689 2.187618 3.308868 20 H 3.919302 3.194769 2.211145 1.104781 2.143323 21 H 3.876394 3.483919 2.200281 1.105231 2.161388 22 H 2.939702 2.172655 1.105805 2.179462 2.984886 23 H 2.188557 1.103442 2.173117 3.548962 3.729923 24 H 1.104995 2.190824 3.467774 3.825062 2.897396 25 H 3.634133 4.858461 5.820155 5.511865 4.107447 26 H 3.958305 4.449647 5.406170 5.129688 4.073788 27 H 5.631302 6.104765 6.363570 5.320442 4.287455 28 H 4.927702 4.878528 4.653116 3.431317 2.969945 29 H 2.213467 3.152679 3.137454 2.956007 2.204363 30 H 3.341069 4.516552 4.803366 4.040335 2.605081 16 17 18 19 20 16 C 0.000000 17 H 2.154144 0.000000 18 H 3.054737 3.000205 0.000000 19 H 3.777736 4.148853 2.449639 0.000000 20 H 3.399969 4.851443 3.137016 2.361157 0.000000 21 H 2.972216 4.542738 3.952878 2.752018 1.771262 22 H 2.901447 3.213386 3.072314 1.772322 3.025944 23 H 3.322897 2.342159 1.773810 2.502293 4.115302 24 H 2.180374 1.767375 2.295328 4.272707 4.417367 25 H 3.655955 4.122407 4.722020 6.676100 5.935222 26 H 4.277907 4.804289 3.782352 5.931769 5.133221 27 H 5.066462 6.602154 5.607016 6.910325 5.084973 28 H 4.256940 6.003777 4.426356 5.010063 2.901365 29 H 1.080424 2.403181 3.945883 4.237643 3.997490 30 H 2.287135 3.909554 4.753896 5.802957 4.651790 21 22 23 24 25 21 H 0.000000 22 H 2.327600 0.000000 23 H 4.292962 2.453186 0.000000 24 H 4.687535 3.958946 2.765745 0.000000 25 H 6.246925 6.342150 5.577090 2.821077 0.000000 26 H 6.106894 6.265737 5.211887 3.045830 2.410478 27 H 5.963344 7.183815 7.137865 5.146107 3.829942 28 H 4.036561 5.525835 5.951768 4.840601 4.880214 29 H 3.071139 2.947939 3.827732 3.032812 4.341785 30 H 4.393499 5.103869 5.435860 3.317358 2.621573 26 27 28 29 30 26 H 0.000000 27 H 3.087520 0.000000 28 H 3.826990 2.406089 0.000000 29 H 5.290865 5.875976 5.061145 0.000000 30 H 3.971643 3.826287 4.018508 2.606857 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): 1.7296716 0.6687443 0.5973894 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 416.6215352256 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\TS IRC.chk" B after Tr= -0.000307 0.000030 -0.000242 Rot= 1.000000 -0.000063 -0.000041 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) = 0.897352752151E-01 A.U. after 15 cycles NFock= 14 Conv=0.77D-08 -V/T= 1.0021 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=8.76D-03 Max=9.64D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.61D-03 Max=3.47D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=3.17D-04 Max=5.65D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=8.45D-05 Max=1.32D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.82D-05 Max=2.38D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=3.90D-06 Max=6.13D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=9.94D-07 Max=2.03D-05 NDo= 93 LinEq1: Iter= 7 NonCon= 88 RMS=1.92D-07 Max=2.71D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 27 RMS=2.98D-08 Max=3.50D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=4.91D-09 Max=5.01D-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 0.002840346 -0.000851360 0.000415513 2 6 0.004631035 -0.002451200 -0.000531604 3 6 0.001255486 0.002598867 -0.000326121 4 6 -0.000453288 0.000863660 -0.000589163 5 6 0.000022240 -0.000277069 -0.000376135 6 6 0.000998746 -0.000293013 -0.000445646 7 1 0.000301666 0.000009562 -0.000043929 8 1 -0.000044831 0.000048275 -0.000028134 9 1 -0.000018536 -0.000047631 -0.000019559 10 1 0.000079787 -0.000086225 -0.000109018 11 6 0.000428238 0.000414148 0.000204561 12 6 -0.000005282 0.000100891 -0.000098900 13 6 0.000294959 -0.000350511 -0.000086479 14 6 0.000313654 -0.000092834 0.000919321 15 6 -0.000845495 0.001998957 0.001094780 16 6 -0.008185835 -0.001937604 0.000473223 17 1 0.000118383 0.000100038 -0.000115599 18 1 0.000006032 0.000035142 -0.000012692 19 1 0.000074002 -0.000053678 -0.000007716 20 1 0.000140293 0.000042731 0.000066655 21 1 -0.000051462 -0.000064215 0.000012523 22 1 0.000000248 -0.000051411 -0.000024179 23 1 -0.000014783 0.000014001 0.000025686 24 1 0.000155541 -0.000130277 0.000163429 25 1 0.000068679 -0.000061873 0.000085693 26 1 0.000023347 0.000027647 0.000011427 27 1 -0.000020445 -0.000043945 -0.000019735 28 1 -0.000104334 0.000118861 0.000027137 29 1 -0.001326848 -0.000407018 -0.000183155 30 1 -0.000681544 0.000827085 -0.000482184 ------------------------------------------------------------------- Cartesian Forces: Max 0.008185835 RMS 0.001202247 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 = 0.000000905 at pt 46 Maximum DWI gradient std dev = 0.022139491 at pt 11 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17536 NET REACTION COORDINATE UP TO THIS POINT = 0.35077 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.293260 -1.281691 -0.280047 2 6 0 -1.058927 -0.764301 -0.965205 3 6 0 -0.502967 0.479057 -0.559273 4 6 0 -1.257547 1.537037 0.172348 5 6 0 -2.709561 1.115228 0.451889 6 6 0 -2.786738 -0.364683 0.854991 7 1 0 -3.101519 -1.403921 -1.031811 8 1 0 -0.737998 1.757716 1.128451 9 1 0 -3.139655 1.750499 1.246951 10 1 0 -3.823195 -0.630596 1.130016 11 6 0 1.438923 -1.558988 0.500429 12 6 0 2.252461 -0.481189 1.285518 13 6 0 2.941019 0.598008 0.413134 14 6 0 1.992621 1.328593 -0.586141 15 6 0 0.852660 0.409841 -0.798925 16 6 0 1.158028 -1.004397 -0.863350 17 1 0 2.007793 -2.502505 0.432090 18 1 0 1.562538 0.025128 1.986794 19 1 0 3.414850 1.343608 1.074916 20 1 0 1.653407 2.296039 -0.173935 21 1 0 2.531910 1.558326 -1.523305 22 1 0 3.756310 0.121234 -0.162008 23 1 0 3.018483 -0.984087 1.900507 24 1 0 0.515391 -1.794917 1.060251 25 1 0 -2.098496 -2.297873 0.118566 26 1 0 -2.171033 -0.533023 1.759547 27 1 0 -3.327041 1.286461 -0.450791 28 1 0 -1.238675 2.481168 -0.407882 29 1 0 1.716474 -1.415408 -1.692007 30 1 0 -0.857605 -1.206860 -1.935658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503566 0.000000 3 C 2.526529 1.421201 0.000000 4 C 3.036872 2.574808 1.491302 0.000000 5 C 2.540523 2.874957 2.509227 1.537664 0.000000 6 C 1.540368 2.541287 2.815608 2.533963 1.535769 7 H 1.110573 2.141433 3.243666 3.674162 2.949764 8 H 3.693332 3.293473 2.130404 1.110299 2.181190 9 H 3.498897 3.943004 3.439641 2.177767 1.104841 10 H 2.180117 3.471168 3.887023 3.492608 2.178977 11 C 3.822986 3.003143 3.007913 4.118733 4.935961 12 C 4.873948 4.013875 3.452204 4.199111 5.278745 13 C 5.604591 4.444690 3.580610 4.309027 5.674335 14 C 5.027528 3.719655 2.636359 3.344001 4.820119 15 C 3.609338 2.249538 1.378386 2.582037 3.840771 16 C 3.511199 2.232243 2.247667 3.656031 4.602273 17 H 4.527315 3.791908 4.021994 5.200752 5.944899 18 H 4.659777 4.026112 3.309807 3.678446 4.668521 19 H 6.427334 5.349771 4.332125 4.762702 6.160254 20 H 5.328000 4.165158 2.846025 3.028142 4.563054 21 H 5.735298 4.312792 3.362239 4.151587 5.618785 22 H 6.211233 4.961431 4.292703 5.220637 6.570570 23 H 5.749608 4.988575 4.537832 5.256142 6.270256 24 H 3.154096 2.764619 2.971678 3.877318 4.386270 25 H 1.108807 2.146418 3.273610 3.926401 3.483356 26 H 2.176094 2.952040 3.030458 2.763839 2.171800 27 H 2.773672 3.100740 2.939228 2.175752 1.106992 28 H 3.909936 3.297876 2.138372 1.108335 2.183691 29 H 4.253172 2.941943 3.130176 4.586671 5.530840 30 H 2.192658 1.085435 2.205112 3.483191 3.810803 6 7 8 9 10 6 C 0.000000 7 H 2.176953 0.000000 8 H 2.962549 4.499880 0.000000 9 H 2.179949 3.891603 2.404590 0.000000 10 H 1.104805 2.406729 3.901600 2.480023 0.000000 11 C 4.405484 4.794520 4.016706 5.698542 5.380352 12 C 5.058898 5.906484 3.739012 5.835823 6.079482 13 C 5.824878 6.527469 3.923234 6.244845 6.912162 14 C 5.271272 5.797888 3.252730 5.466121 6.372388 15 C 4.071921 4.356546 2.839320 4.682045 5.164005 16 C 4.350070 4.281558 3.897622 5.523848 5.378274 17 H 5.266560 5.427243 5.116031 6.726683 6.163731 18 H 4.511001 5.736514 3.005176 5.063091 5.492738 19 H 6.436327 7.379043 4.173786 6.569375 7.502654 20 H 5.277595 6.085637 2.775755 5.028913 6.344971 21 H 6.135329 6.383728 4.214720 6.314894 7.226261 22 H 6.639418 7.079016 4.954005 7.224542 7.725508 23 H 5.931050 6.799204 4.714308 6.769620 6.893996 24 H 3.604407 4.196623 3.767869 5.095507 4.492643 25 H 2.180188 1.768778 4.395297 4.329732 2.603351 26 H 1.107092 3.068541 2.774772 2.532875 1.770726 27 H 2.173309 2.761629 3.069077 1.769964 2.533817 28 H 3.477099 4.353549 1.770418 2.624134 4.327581 29 H 5.279217 4.863028 4.903889 6.499417 6.266393 30 H 3.495503 2.427123 4.265183 4.907415 4.304087 11 12 13 14 15 11 C 0.000000 12 C 1.562005 0.000000 13 C 2.629932 1.549139 0.000000 14 C 3.134540 2.616473 1.559412 0.000000 15 C 2.430702 2.664260 2.421929 1.479491 0.000000 16 C 1.498788 2.467623 2.715910 2.493237 1.448264 17 H 1.103860 2.207696 3.237970 3.964131 3.366228 18 H 2.175773 1.106408 2.169057 2.916160 2.900373 19 H 3.558003 2.173794 1.103807 2.186795 3.308779 20 H 3.919440 3.194036 2.210409 1.104958 2.142324 21 H 3.873985 3.482412 2.199858 1.105389 2.159543 22 H 2.938069 2.172511 1.105803 2.179037 2.986661 23 H 2.187634 1.103589 2.172856 3.547436 3.731053 24 H 1.105430 2.189529 3.468216 3.827418 2.903660 25 H 3.633883 4.857257 5.819760 5.512268 4.108871 26 H 3.958506 4.449122 5.406028 5.128730 4.071546 27 H 5.631680 6.104932 6.364661 5.321550 4.284805 28 H 4.931270 4.881720 4.657274 3.435328 2.969342 29 H 2.214593 3.166339 3.159900 2.971319 2.208008 30 H 3.366386 4.535976 4.817044 4.046418 2.613597 16 17 18 19 20 16 C 0.000000 17 H 2.155132 0.000000 18 H 3.057265 3.000714 0.000000 19 H 3.789887 4.145554 2.449688 0.000000 20 H 3.407869 4.849628 3.135928 2.359965 0.000000 21 H 2.981717 4.537468 3.951098 2.752533 1.771098 22 H 2.917189 3.208468 3.072332 1.772223 3.025248 23 H 3.331758 2.341652 1.773622 2.501373 4.114119 24 H 2.176728 1.767069 2.295117 4.272869 4.422015 25 H 3.638982 4.123322 4.721205 6.676224 5.938549 26 H 4.264320 4.806620 3.781895 5.932331 5.135006 27 H 5.053126 6.602742 5.607207 6.912607 5.089279 28 H 4.254504 6.006839 4.428702 5.014780 2.907428 29 H 1.080492 2.403838 3.953785 4.260576 4.010406 30 H 2.292076 3.936424 4.770798 5.815695 4.656088 21 22 23 24 25 21 H 0.000000 22 H 2.327556 0.000000 23 H 4.292214 2.453587 0.000000 24 H 4.688853 3.958422 2.762055 0.000000 25 H 6.245532 6.341100 5.575376 2.823498 0.000000 26 H 6.104795 6.265287 5.210989 3.049305 2.410970 27 H 5.962508 7.184359 7.137903 5.151933 3.831572 28 H 4.038949 5.529884 5.954834 4.849440 4.884228 29 H 3.088120 2.977095 3.845442 3.026806 4.314037 30 H 4.393756 5.118386 5.458007 3.347596 2.636277 26 27 28 29 30 26 H 0.000000 27 H 3.087470 0.000000 28 H 3.827844 2.406334 0.000000 29 H 5.273000 5.854720 5.056202 0.000000 30 H 3.979157 3.810459 4.010096 2.593981 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): 1.7277385 0.6698478 0.5980061 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 416.6564789546 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\TS IRC.chk" B after Tr= -0.000315 0.000046 -0.000230 Rot= 1.000000 -0.000065 -0.000041 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) = 0.888910351411E-01 A.U. after 15 cycles NFock= 14 Conv=0.72D-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=8.67D-03 Max=9.12D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.56D-03 Max=3.40D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=3.19D-04 Max=6.04D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=8.67D-05 Max=1.44D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.85D-05 Max=2.36D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=3.94D-06 Max=6.14D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=1.00D-06 Max=2.00D-05 NDo= 93 LinEq1: Iter= 7 NonCon= 90 RMS=1.87D-07 Max=2.34D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 25 RMS=2.83D-08 Max=3.30D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=4.59D-09 Max=5.04D-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 0.004399819 -0.001319073 0.000644749 2 6 0.007403894 -0.003862799 -0.000671075 3 6 0.001881996 0.004036763 -0.000536232 4 6 -0.000705544 0.001355436 -0.000922405 5 6 0.000040978 -0.000414310 -0.000569425 6 6 0.001532938 -0.000439292 -0.000698529 7 1 0.000471075 0.000028970 -0.000075882 8 1 -0.000067384 0.000072135 -0.000043421 9 1 -0.000026008 -0.000072032 -0.000028071 10 1 0.000121088 -0.000130983 -0.000169682 11 6 0.000678043 0.000616848 0.000274525 12 6 -0.000012745 0.000147101 -0.000174947 13 6 0.000451369 -0.000516883 -0.000114339 14 6 0.000490264 -0.000135996 0.001422886 15 6 -0.001259784 0.003079751 0.001664150 16 6 -0.012906048 -0.002961620 0.000792868 17 1 0.000187667 0.000151918 -0.000186210 18 1 0.000007021 0.000050212 -0.000021338 19 1 0.000110854 -0.000080294 -0.000008231 20 1 0.000212582 0.000066302 0.000103751 21 1 -0.000077408 -0.000094868 0.000020266 22 1 0.000002555 -0.000074720 -0.000034444 23 1 -0.000023481 0.000021068 0.000037982 24 1 0.000239168 -0.000205809 0.000253036 25 1 0.000090114 -0.000100949 0.000133067 26 1 0.000034318 0.000041908 0.000018137 27 1 -0.000032292 -0.000065325 -0.000028528 28 1 -0.000163044 0.000189767 0.000045523 29 1 -0.002032416 -0.000633634 -0.000297999 30 1 -0.001049589 0.001250408 -0.000830180 ------------------------------------------------------------------- Cartesian Forces: Max 0.012906048 RMS 0.001888095 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 = 0.000000478 at pt 47 Maximum DWI gradient std dev = 0.011967650 at pt 12 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17537 NET REACTION COORDINATE UP TO THIS POINT = 0.52614 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.287503 -1.283407 -0.279193 2 6 0 -1.049176 -0.769325 -0.965818 3 6 0 -0.500433 0.484354 -0.559997 4 6 0 -1.258481 1.538825 0.171144 5 6 0 -2.709508 1.114695 0.451152 6 6 0 -2.784738 -0.365252 0.854070 7 1 0 -3.094186 -1.403383 -1.033097 8 1 0 -0.739028 1.758832 1.127777 9 1 0 -3.140052 1.749388 1.246530 10 1 0 -3.821339 -0.632623 1.127376 11 6 0 1.439807 -1.558191 0.500774 12 6 0 2.252439 -0.481005 1.285273 13 6 0 2.941609 0.597346 0.412995 14 6 0 1.993274 1.328418 -0.584290 15 6 0 0.850930 0.413907 -0.796751 16 6 0 1.141031 -1.008260 -0.862244 17 1 0 2.010771 -2.500222 0.429100 18 1 0 1.562629 0.025874 1.986442 19 1 0 3.416553 1.342376 1.074815 20 1 0 1.656648 2.297067 -0.172317 21 1 0 2.530748 1.556906 -1.522989 22 1 0 3.756363 0.120103 -0.162521 23 1 0 3.018104 -0.983769 1.901079 24 1 0 0.519033 -1.798192 1.064258 25 1 0 -2.097182 -2.299540 0.120666 26 1 0 -2.170497 -0.532380 1.759842 27 1 0 -3.327550 1.285460 -0.451224 28 1 0 -1.241218 2.484179 -0.407159 29 1 0 1.685324 -1.425572 -1.697282 30 1 0 -0.873405 -1.188629 -1.951440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506383 0.000000 3 C 2.529318 1.427417 0.000000 4 C 3.037546 2.581481 1.490339 0.000000 5 C 2.542123 2.883408 2.509933 1.537456 0.000000 6 C 1.540953 2.547046 2.817705 2.534039 1.535658 7 H 1.110632 2.142107 3.242673 3.671049 2.948167 8 H 3.692229 3.297106 2.128333 1.110577 2.180717 9 H 3.500360 3.950970 3.439686 2.177407 1.104912 10 H 2.180507 3.476354 3.888866 3.492536 2.178662 11 C 3.817944 2.994702 3.010276 4.120791 4.935950 12 C 4.868518 4.006395 3.451847 4.200899 5.278535 13 C 5.599997 4.437936 3.578706 4.311106 5.674878 14 C 5.023919 3.715183 2.632795 3.344975 4.820164 15 C 3.605344 2.244777 1.373753 2.579123 3.837328 16 C 3.488624 2.205634 2.239120 3.648725 4.588965 17 H 4.522994 3.782205 4.023948 5.202735 5.945515 18 H 4.655194 4.021157 3.309197 3.680080 4.668384 19 H 6.423732 5.344735 4.330311 4.765622 6.161934 20 H 5.327996 4.165799 2.844156 3.031645 4.566184 21 H 5.729743 4.305536 3.356454 4.150744 5.617212 22 H 6.205785 4.952734 4.290802 5.222333 6.570640 23 H 5.743939 4.980748 4.537884 5.257883 6.269879 24 H 3.153809 2.763885 2.981197 3.884957 4.391389 25 H 1.108438 2.149494 3.280698 3.929251 3.484418 26 H 2.176096 2.956810 3.033894 2.765072 2.171649 27 H 2.776756 3.110938 2.940441 2.175450 1.106986 28 H 3.912262 3.306700 2.138088 1.108344 2.183589 29 H 4.220728 2.905717 3.117495 4.576533 5.512103 30 H 2.192046 1.085432 2.207736 3.477449 3.801188 6 7 8 9 10 6 C 0.000000 7 H 2.175976 0.000000 8 H 2.961685 4.496193 0.000000 9 H 2.179903 3.890857 2.403978 0.000000 10 H 1.104865 2.406338 3.901243 2.480388 0.000000 11 C 4.403942 4.788926 4.017847 5.698363 5.378565 12 C 5.056924 5.900170 3.740394 5.835676 6.077721 13 C 5.823417 6.521113 3.925181 6.245685 6.910907 14 C 5.269420 5.791926 3.252983 5.466274 6.370651 15 C 4.068216 4.349982 2.835594 4.678295 5.160193 16 C 4.332534 4.257038 3.892506 5.511735 5.359553 17 H 5.266460 5.422329 5.117527 6.727433 6.163523 18 H 4.509417 5.731170 3.006339 5.062922 5.491696 19 H 6.435894 7.373751 4.176732 6.571470 7.502697 20 H 5.278950 6.083148 2.778345 5.032038 6.346702 21 H 6.131842 6.375201 4.214115 6.313894 7.222706 22 H 6.637396 7.071700 4.955688 7.224994 7.723471 23 H 5.928892 6.793052 4.715495 6.769156 6.892017 24 H 3.607271 4.196442 3.773483 5.099751 4.494593 25 H 2.179928 1.768695 4.396503 4.330008 2.600922 26 H 1.107089 3.067956 2.774574 2.531796 1.770690 27 H 2.173312 2.760962 3.068839 1.769959 2.532754 28 H 3.477414 4.351831 1.770410 2.623009 4.327387 29 H 5.255010 4.825490 4.898864 6.483106 6.239455 30 H 3.493140 2.412745 4.264641 4.898637 4.298670 11 12 13 14 15 11 C 0.000000 12 C 1.560813 0.000000 13 C 2.628584 1.548763 0.000000 14 C 3.133081 2.614659 1.558327 0.000000 15 C 2.433006 2.664567 2.422411 1.478654 0.000000 16 C 1.499837 2.474885 2.728789 2.502727 1.452931 17 H 1.103884 2.206507 3.234447 3.960523 3.367505 18 H 2.175214 1.106527 2.168848 2.913887 2.898836 19 H 3.556731 2.173517 1.103923 2.185989 3.308660 20 H 3.919578 3.193309 2.209699 1.105134 2.141352 21 H 3.871640 3.480930 2.199454 1.105551 2.157697 22 H 2.936505 2.172379 1.105805 2.178623 2.988329 23 H 2.186741 1.103735 2.172595 3.545919 3.732081 24 H 1.105866 2.188269 3.468663 3.829724 2.909793 25 H 3.633782 4.856190 5.819521 5.512792 4.110452 26 H 3.958767 4.448619 5.405914 5.127817 4.069477 27 H 5.632082 6.105088 6.365747 5.322661 4.282370 28 H 4.934875 4.884903 4.661419 3.439345 2.968988 29 H 2.215698 3.179538 3.181780 2.986310 2.211528 30 H 3.391295 4.554991 4.830590 4.052465 2.621977 16 17 18 19 20 16 C 0.000000 17 H 2.156378 0.000000 18 H 3.059770 3.001218 0.000000 19 H 3.802064 4.142310 2.449750 0.000000 20 H 3.415707 4.847792 3.134869 2.358822 0.000000 21 H 2.991317 4.532253 3.949357 2.753045 1.770933 22 H 2.933050 3.203625 3.072359 1.772123 3.024579 23 H 3.340653 2.341169 1.773436 2.500485 4.112958 24 H 2.173082 1.766792 2.294936 4.273044 4.426560 25 H 3.622091 4.124401 4.720475 6.676468 5.941875 26 H 4.250649 4.808979 3.781431 5.932883 5.136735 27 H 5.039673 6.603335 5.607373 6.914837 5.093463 28 H 4.251981 6.009909 4.431043 5.019441 2.913380 29 H 1.080598 2.404639 3.961259 4.282898 4.022982 30 H 2.297136 3.963044 4.787087 5.828203 4.660100 21 22 23 24 25 21 H 0.000000 22 H 2.327533 0.000000 23 H 4.291478 2.453977 0.000000 24 H 4.690153 3.957922 2.758425 0.000000 25 H 6.244319 6.340257 5.573803 2.826004 0.000000 26 H 6.102770 6.264893 5.210113 3.052817 2.411457 27 H 5.961713 7.184931 7.137931 5.157694 3.833157 28 H 4.041366 5.533942 5.957889 4.858215 4.888276 29 H 3.104883 3.005629 3.862602 3.020792 4.286737 30 H 4.394292 5.133008 5.479755 3.377113 2.650543 26 27 28 29 30 26 H 0.000000 27 H 3.087414 0.000000 28 H 3.828718 2.406586 0.000000 29 H 5.255174 5.833633 5.051260 0.000000 30 H 3.985815 3.794021 4.001201 2.582216 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): 1.7258380 0.6709467 0.5986110 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 416.6923895829 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\TS IRC.chk" B after Tr= -0.000318 0.000057 -0.000217 Rot= 1.000000 -0.000066 -0.000040 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) = 0.876698305917E-01 A.U. after 15 cycles NFock= 14 Conv=0.92D-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=8.58D-03 Max=8.53D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.50D-03 Max=3.29D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=3.16D-04 Max=6.35D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=8.92D-05 Max=1.53D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.84D-05 Max=2.49D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=3.90D-06 Max=5.96D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=9.71D-07 Max=1.88D-05 NDo= 93 LinEq1: Iter= 7 NonCon= 88 RMS=1.76D-07 Max=1.92D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 24 RMS=2.59D-08 Max=2.94D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=4.23D-09 Max=4.80D-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 0.005966594 -0.001792199 0.000866509 2 6 0.010338112 -0.005296296 -0.000780410 3 6 0.002393409 0.005489160 -0.000739736 4 6 -0.000967134 0.001865178 -0.001259523 5 6 0.000055753 -0.000547838 -0.000759471 6 6 0.002074766 -0.000586080 -0.000959195 7 1 0.000643913 0.000051921 -0.000109272 8 1 -0.000088860 0.000095668 -0.000059352 9 1 -0.000033742 -0.000096695 -0.000036023 10 1 0.000163164 -0.000176094 -0.000231580 11 6 0.000900758 0.000792637 0.000295414 12 6 -0.000031371 0.000186771 -0.000270690 13 6 0.000613765 -0.000676446 -0.000133344 14 6 0.000676676 -0.000177045 0.001911217 15 6 -0.001577842 0.004075800 0.002185654 16 6 -0.017757076 -0.003912781 0.001158541 17 1 0.000257069 0.000205821 -0.000265037 18 1 0.000006578 0.000063473 -0.000031426 19 1 0.000147084 -0.000106349 -0.000007581 20 1 0.000280626 0.000087874 0.000139825 21 1 -0.000100108 -0.000121421 0.000029227 22 1 0.000006100 -0.000096702 -0.000043693 23 1 -0.000033734 0.000026327 0.000048230 24 1 0.000323653 -0.000284129 0.000338756 25 1 0.000111306 -0.000139307 0.000178953 26 1 0.000045176 0.000055810 0.000024238 27 1 -0.000044591 -0.000086662 -0.000037018 28 1 -0.000223062 0.000262709 0.000064857 29 1 -0.002724185 -0.000842957 -0.000386144 30 1 -0.001422797 0.001679854 -0.001131924 ------------------------------------------------------------------- Cartesian Forces: Max 0.017757076 RMS 0.002586886 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 = 0.000000373 at pt 17 Maximum DWI gradient std dev = 0.008205293 at pt 12 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17538 NET REACTION COORDINATE UP TO THIS POINT = 0.70151 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.281766 -1.285123 -0.278356 2 6 0 -1.039171 -0.774383 -0.966378 3 6 0 -0.498124 0.489641 -0.560714 4 6 0 -1.259422 1.540631 0.169936 5 6 0 -2.709459 1.114175 0.450428 6 6 0 -2.782742 -0.365813 0.853140 7 1 0 -3.086812 -1.402738 -1.034417 8 1 0 -0.740027 1.759924 1.127093 9 1 0 -3.140440 1.748285 1.246129 10 1 0 -3.819485 -0.634636 1.124721 11 6 0 1.440651 -1.557445 0.501033 12 6 0 2.252399 -0.480835 1.284996 13 6 0 2.942202 0.596705 0.412876 14 6 0 1.993936 1.328249 -0.582470 15 6 0 0.849388 0.417811 -0.794670 16 6 0 1.123880 -1.011979 -0.861071 17 1 0 2.013745 -2.497915 0.425966 18 1 0 1.562687 0.026572 1.986063 19 1 0 3.418222 1.341171 1.074747 20 1 0 1.659790 2.298053 -0.170725 21 1 0 2.529652 1.555574 -1.522649 22 1 0 3.756445 0.119019 -0.163003 23 1 0 3.017700 -0.983486 1.901607 24 1 0 0.522677 -1.801507 1.068169 25 1 0 -2.095934 -2.301186 0.122720 26 1 0 -2.169976 -0.531749 1.760124 27 1 0 -3.328067 1.284476 -0.451641 28 1 0 -1.243772 2.487219 -0.406413 29 1 0 1.654582 -1.435323 -1.701989 30 1 0 -0.889302 -1.170268 -1.966112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509395 0.000000 3 C 2.531974 1.433545 0.000000 4 C 3.038263 2.588244 1.489296 0.000000 5 C 2.543753 2.892032 2.510468 1.537253 0.000000 6 C 1.541555 2.552962 2.819622 2.534128 1.535550 7 H 1.110658 2.142964 3.241420 3.667866 2.946525 8 H 3.691146 3.300730 2.126224 1.110860 2.180259 9 H 3.501848 3.959087 3.439578 2.177049 1.104980 10 H 2.180903 3.481720 3.890518 3.492467 2.178341 11 C 3.812872 2.985967 3.012759 4.122874 4.935942 12 C 4.863086 3.998661 3.451644 4.202685 5.278313 13 C 5.595438 4.430977 3.577035 4.313196 5.675425 14 C 5.020342 3.710551 2.629468 3.345976 4.820231 15 C 3.601485 2.239970 1.369556 2.576484 3.834134 16 C 3.465918 2.178608 2.230689 3.641280 4.575483 17 H 4.518667 3.772199 4.025980 5.204711 5.946128 18 H 4.650587 4.015981 3.308692 3.681710 4.668221 19 H 6.420138 5.339486 4.328695 4.768523 6.163584 20 H 5.327908 4.166211 2.842365 3.035051 4.569216 21 H 5.724296 4.298213 3.350964 4.149957 5.615705 22 H 6.200397 4.943836 4.289160 5.224055 6.570734 23 H 5.738254 4.972652 4.538077 5.259621 6.269485 24 H 3.153519 2.762922 2.990761 3.892632 4.396533 25 H 1.108051 2.152675 3.287672 3.932116 3.485469 26 H 2.176113 2.961655 3.037205 2.766327 2.171500 27 H 2.779858 3.121361 2.941469 2.175148 1.106981 28 H 3.914639 3.315640 2.137783 1.108356 2.183498 29 H 4.188571 2.869542 3.105179 4.566379 5.493422 30 H 2.191043 1.085659 2.209856 3.471119 3.790952 6 7 8 9 10 6 C 0.000000 7 H 2.174982 0.000000 8 H 2.960827 4.492434 0.000000 9 H 2.179862 3.890079 2.403391 0.000000 10 H 1.104924 2.405966 3.900896 2.480756 0.000000 11 C 4.402387 4.783249 4.018986 5.698193 5.376765 12 C 5.054936 5.893790 3.741731 5.835512 6.075947 13 C 5.821964 6.514710 3.927085 6.246517 6.909656 14 C 5.267588 5.785893 3.253230 5.466445 6.368932 15 C 4.064692 4.343449 2.832081 4.674800 5.156558 16 C 4.314829 4.232336 3.887209 5.499434 5.340657 17 H 5.266367 5.417363 5.118987 6.728187 6.163331 18 H 4.507797 5.725738 3.007462 5.062726 5.490618 19 H 6.435438 7.368384 4.179608 6.573519 7.502714 20 H 5.280206 6.080465 2.780834 5.035070 6.348331 21 H 6.128428 6.366682 4.213513 6.312940 7.219219 22 H 6.635404 7.064367 4.957336 7.225454 7.721461 23 H 5.926713 6.786831 4.716639 6.768670 6.890018 24 H 3.610159 4.196225 3.779112 5.104029 4.496572 25 H 2.179653 1.768619 4.397711 4.330271 2.598466 26 H 1.107084 3.067356 2.774392 2.530720 1.770650 27 H 2.173313 2.760245 3.068616 1.769957 2.531679 28 H 3.477743 4.350052 1.770412 2.621883 4.327199 29 H 5.230906 4.788270 4.893614 6.466760 6.212632 30 H 3.490050 2.398155 4.263359 4.889179 4.292567 11 12 13 14 15 11 C 0.000000 12 C 1.559687 0.000000 13 C 2.627316 1.548390 0.000000 14 C 3.131666 2.612855 1.557266 0.000000 15 C 2.435175 2.664773 2.422817 1.477808 0.000000 16 C 1.501068 2.482191 2.741734 2.512227 1.457414 17 H 1.103882 2.205334 3.230925 3.956875 3.368551 18 H 2.174699 1.106644 2.168647 2.911649 2.897299 19 H 3.555546 2.173258 1.104037 2.185206 3.308508 20 H 3.919712 3.192573 2.209016 1.105308 2.140413 21 H 3.869380 3.479468 2.199065 1.105715 2.155862 22 H 2.935026 2.172252 1.105809 2.178217 2.989860 23 H 2.185891 1.103881 2.172331 3.544411 3.732977 24 H 1.106293 2.187036 3.469140 3.832047 2.915867 25 H 3.633690 4.855159 5.819345 5.513359 4.112112 26 H 3.959039 4.448117 5.405816 5.126939 4.067579 27 H 5.632475 6.105230 6.366843 5.323791 4.280176 28 H 4.938511 4.888089 4.665582 3.443394 2.968925 29 H 2.216752 3.192258 3.203086 3.000969 2.214874 30 H 3.415464 4.573326 4.843780 4.058340 2.630079 16 17 18 19 20 16 C 0.000000 17 H 2.157853 0.000000 18 H 3.062240 3.001731 0.000000 19 H 3.814278 4.139088 2.449832 0.000000 20 H 3.423462 4.845888 3.133813 2.357733 0.000000 21 H 3.001035 4.527033 3.947648 2.753542 1.770772 22 H 2.949044 3.198785 3.072394 1.772026 3.023940 23 H 3.349591 2.340713 1.773249 2.499629 4.111809 24 H 2.169508 1.766548 2.294782 4.273248 4.431058 25 H 3.605149 4.125545 4.719747 6.676753 5.945130 26 H 4.236835 4.811373 3.780945 5.933424 5.138391 27 H 5.026049 6.603910 5.607513 6.917043 5.097546 28 H 4.249338 6.012972 4.433389 5.024087 2.919248 29 H 1.080744 2.405471 3.968288 4.304604 4.035207 30 H 2.301972 3.989031 4.802538 5.840284 4.663747 21 22 23 24 25 21 H 0.000000 22 H 2.327521 0.000000 23 H 4.290751 2.454359 0.000000 24 H 4.691511 3.957456 2.754799 0.000000 25 H 6.243226 6.339509 5.572255 2.828547 0.000000 26 H 6.100821 6.264534 5.209229 3.056382 2.411945 27 H 5.960991 7.185535 7.137940 5.163462 3.834711 28 H 4.043844 5.538032 5.960947 4.867022 4.892339 29 H 3.121438 3.033527 3.879195 3.014809 4.259771 30 H 4.395011 5.147469 5.500800 3.405732 2.664236 26 27 28 29 30 26 H 0.000000 27 H 3.087353 0.000000 28 H 3.829609 2.406849 0.000000 29 H 5.237357 5.812699 5.046316 0.000000 30 H 3.991575 3.777164 3.991932 2.571256 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): 1.7239894 0.6720472 0.5992090 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 416.7305843185 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\TS IRC.chk" B after Tr= -0.000316 0.000064 -0.000203 Rot= 1.000000 -0.000066 -0.000040 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) = 0.860781626361E-01 A.U. after 15 cycles NFock= 14 Conv=0.69D-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=8.55D-03 Max=7.89D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.42D-03 Max=3.14D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=3.14D-04 Max=6.54D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=8.96D-05 Max=1.58D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.79D-05 Max=2.52D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=3.80D-06 Max=5.72D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=9.14D-07 Max=1.71D-05 NDo= 93 LinEq1: Iter= 7 NonCon= 87 RMS=1.62D-07 Max=1.61D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 21 RMS=2.30D-08 Max=2.50D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=3.52D-09 Max=4.43D-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 0.007503674 -0.002248447 0.001069063 2 6 0.013279557 -0.006616007 -0.000841579 3 6 0.002728256 0.006859795 -0.000925581 4 6 -0.001233606 0.002377074 -0.001581824 5 6 0.000062919 -0.000676122 -0.000943272 6 6 0.002616655 -0.000734253 -0.001222808 7 1 0.000815329 0.000074694 -0.000142481 8 1 -0.000109410 0.000119949 -0.000075266 9 1 -0.000042423 -0.000121651 -0.000043341 10 1 0.000205588 -0.000221261 -0.000293529 11 6 0.001052521 0.000930136 0.000265490 12 6 -0.000063071 0.000218662 -0.000387972 13 6 0.000780406 -0.000829937 -0.000143964 14 6 0.000869882 -0.000217182 0.002354285 15 6 -0.001767744 0.004919568 0.002632102 16 6 -0.022530581 -0.004726430 0.001557019 17 1 0.000324122 0.000261432 -0.000353623 18 1 0.000004618 0.000074757 -0.000043222 19 1 0.000181993 -0.000131416 -0.000006191 20 1 0.000341560 0.000105528 0.000173446 21 1 -0.000116662 -0.000142407 0.000039275 22 1 0.000010505 -0.000117648 -0.000052162 23 1 -0.000045993 0.000028732 0.000055468 24 1 0.000407416 -0.000365188 0.000422225 25 1 0.000137567 -0.000174772 0.000220764 26 1 0.000056158 0.000069076 0.000029523 27 1 -0.000057260 -0.000107807 -0.000045207 28 1 -0.000282152 0.000333938 0.000082913 29 1 -0.003366857 -0.001024184 -0.000442173 30 1 -0.001762971 0.002081369 -0.001357378 ------------------------------------------------------------------- Cartesian Forces: Max 0.022530581 RMS 0.003264801 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 = 0.000000748 at pt 18 Maximum DWI gradient std dev = 0.006195564 at pt 16 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17538 NET REACTION COORDINATE UP TO THIS POINT = 0.87689 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.276002 -1.286841 -0.277536 2 6 0 -1.028928 -0.779401 -0.966870 3 6 0 -0.496067 0.494897 -0.561421 4 6 0 -1.260380 1.542467 0.168728 5 6 0 -2.709416 1.113660 0.449708 6 6 0 -2.780727 -0.366379 0.852194 7 1 0 -3.079351 -1.402031 -1.035770 8 1 0 -0.741014 1.761027 1.126400 9 1 0 -3.140836 1.747169 1.245742 10 1 0 -3.817609 -0.636664 1.122030 11 6 0 1.441417 -1.556752 0.501207 12 6 0 2.252340 -0.480675 1.284678 13 6 0 2.942806 0.596074 0.412773 14 6 0 1.994616 1.328082 -0.580687 15 6 0 0.848043 0.421537 -0.792683 16 6 0 1.106537 -1.015541 -0.859823 17 1 0 2.016727 -2.495551 0.422616 18 1 0 1.562712 0.027233 1.985647 19 1 0 3.419875 1.339978 1.074705 20 1 0 1.662843 2.298987 -0.169154 21 1 0 2.528642 1.554329 -1.522282 22 1 0 3.756552 0.117958 -0.163466 23 1 0 3.017256 -0.983248 1.902086 24 1 0 0.526356 -1.804911 1.072060 25 1 0 -2.094654 -2.302806 0.124728 26 1 0 -2.169456 -0.531124 1.760394 27 1 0 -3.328597 1.283493 -0.452051 28 1 0 -1.246351 2.490288 -0.405662 29 1 0 1.624251 -1.444670 -1.706127 30 1 0 -0.905027 -1.151966 -1.979542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512571 0.000000 3 C 2.534433 1.439501 0.000000 4 C 3.039017 2.595038 1.488185 0.000000 5 C 2.545415 2.900761 2.510810 1.537053 0.000000 6 C 1.542170 2.558980 2.821307 2.534221 1.535446 7 H 1.110655 2.143980 3.239860 3.664633 2.944859 8 H 3.690085 3.304307 2.124106 1.111146 2.179817 9 H 3.503360 3.967287 3.439306 2.176690 1.105046 10 H 2.181299 3.487208 3.891925 3.492395 2.178014 11 C 3.807690 2.976933 3.015342 4.124974 4.935907 12 C 4.857602 3.990667 3.451603 4.204479 5.278077 13 C 5.590873 4.423801 3.575632 4.315321 5.675992 14 C 5.016762 3.705731 2.626418 3.347026 4.820333 15 C 3.597720 2.235087 1.365831 2.574149 3.831199 16 C 3.442998 2.151147 2.222343 3.633678 4.561783 17 H 4.514280 3.761896 4.028057 5.206677 5.946728 18 H 4.645914 4.010562 3.308298 3.683338 4.668031 19 H 6.416522 5.334008 4.327317 4.771434 6.165229 20 H 5.327702 4.166347 2.840688 3.038374 4.572159 21 H 5.718938 4.290813 3.345821 4.149258 5.614284 22 H 6.195013 4.934727 4.287799 5.225819 6.570857 23 H 5.732496 4.964279 4.538417 5.261363 6.269067 24 H 3.153255 2.761850 3.000455 3.900433 4.401773 25 H 1.107650 2.155951 3.294454 3.934982 3.486515 26 H 2.176148 2.966550 3.040358 2.767599 2.171352 27 H 2.782989 3.131940 2.942290 2.174847 1.106977 28 H 3.917053 3.324619 2.137469 1.108370 2.183420 29 H 4.156653 2.833451 3.093222 4.556223 5.474792 30 H 2.189655 1.086122 2.211441 3.464290 3.780229 6 7 8 9 10 6 C 0.000000 7 H 2.173973 0.000000 8 H 2.959979 4.488622 0.000000 9 H 2.179826 3.889285 2.402828 0.000000 10 H 1.104984 2.405600 3.900562 2.481126 0.000000 11 C 4.400760 4.777403 4.020141 5.698006 5.374881 12 C 5.052907 5.887299 3.743053 5.835336 6.074131 13 C 5.820502 6.508231 3.928983 6.247365 6.908394 14 C 5.265762 5.779771 3.253499 5.466658 6.367216 15 C 4.061330 4.336924 2.828818 4.671577 5.153079 16 C 4.296887 4.207373 3.881733 5.486907 5.321513 17 H 5.266259 5.412272 5.120440 6.728943 6.163126 18 H 4.506119 5.720183 3.008571 5.062510 5.489486 19 H 6.434954 7.362924 4.182458 6.575560 7.502702 20 H 5.281348 6.077578 2.783233 5.038032 6.349847 21 H 6.125084 6.358171 4.212943 6.312062 7.215798 22 H 6.633413 7.056972 4.958985 7.225937 7.719448 23 H 5.924476 6.780486 4.717768 6.768166 6.887960 24 H 3.613103 4.195996 3.784851 5.108399 4.498592 25 H 2.179370 1.768552 4.398913 4.330528 2.596000 26 H 1.107078 3.066744 2.774230 2.529637 1.770609 27 H 2.173314 2.759509 3.068409 1.769958 2.530586 28 H 3.478082 4.348226 1.770424 2.620770 4.327013 29 H 5.206875 4.751323 4.888168 6.450382 6.185886 30 H 3.486277 2.383468 4.261373 4.879168 4.285839 11 12 13 14 15 11 C 0.000000 12 C 1.558642 0.000000 13 C 2.626147 1.548015 0.000000 14 C 3.130302 2.611055 1.556234 0.000000 15 C 2.437185 2.664857 2.423143 1.476955 0.000000 16 C 1.502483 2.489544 2.754757 2.521739 1.461684 17 H 1.103858 2.204175 3.227362 3.953135 3.369299 18 H 2.174231 1.106758 2.168449 2.909436 2.895746 19 H 3.554467 2.173017 1.104147 2.184451 3.308321 20 H 3.919838 3.191810 2.208361 1.105481 2.139510 21 H 3.867220 3.478018 2.198687 1.105881 2.154053 22 H 2.933648 2.172128 1.105816 2.177818 2.991237 23 H 2.185094 1.104025 2.172062 3.542909 3.733723 24 H 1.106704 2.185824 3.469672 3.834450 2.921955 25 H 3.633475 4.854071 5.819148 5.513900 4.113777 26 H 3.959278 4.447599 5.405727 5.126091 4.065842 27 H 5.632826 6.105356 6.367964 5.324954 4.278238 28 H 4.942170 4.891289 4.669788 3.447495 2.969175 29 H 2.217727 3.204481 3.223812 3.015285 2.218019 30 H 3.438571 4.590722 4.856402 4.063910 2.637765 16 17 18 19 20 16 C 0.000000 17 H 2.159520 0.000000 18 H 3.064665 3.002271 0.000000 19 H 3.826539 4.135859 2.449933 0.000000 20 H 3.431121 4.843864 3.132740 2.356702 0.000000 21 H 3.010891 4.521750 3.945961 2.754013 1.770616 22 H 2.965183 3.193887 3.072434 1.771935 3.023332 23 H 3.358576 2.340288 1.773063 2.498808 4.110661 24 H 2.166077 1.766343 2.294651 4.273498 4.435560 25 H 3.588038 4.126663 4.718944 6.677003 5.948248 26 H 4.222835 4.813810 3.780421 5.933955 5.139961 27 H 5.012210 6.604447 5.607626 6.919253 5.101542 28 H 4.246549 6.016005 4.435745 5.028754 2.925054 29 H 1.080931 2.406229 3.974856 4.325686 4.047066 30 H 2.306247 4.014005 4.816946 5.851751 4.666962 21 22 23 24 25 21 H 0.000000 22 H 2.327511 0.000000 23 H 4.290028 2.454734 0.000000 24 H 4.693001 3.957034 2.751119 0.000000 25 H 6.242196 6.338752 5.570625 2.831083 0.000000 26 H 6.098951 6.264194 5.208309 3.060023 2.412439 27 H 5.960369 7.186174 7.137922 5.169315 3.836253 28 H 4.046409 5.542170 5.964017 4.875950 4.896395 29 H 3.137789 3.060771 3.895199 3.008899 4.233047 30 H 4.395817 5.161508 5.520853 3.433289 2.677237 26 27 28 29 30 26 H 0.000000 27 H 3.087289 0.000000 28 H 3.830516 2.407126 0.000000 29 H 5.219536 5.791916 5.041375 0.000000 30 H 3.996417 3.760104 3.982413 2.560797 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): 1.7222101 0.6731552 0.5998047 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 416.7722945271 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\TS IRC.chk" B after Tr= -0.000309 0.000068 -0.000188 Rot= 1.000000 -0.000066 -0.000040 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) = 0.841398475253E-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=8.54D-03 Max=7.23D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.34D-03 Max=2.97D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=3.07D-04 Max=6.60D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=8.79D-05 Max=1.59D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.71D-05 Max=2.47D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=3.63D-06 Max=5.48D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=8.46D-07 Max=1.53D-05 NDo= 93 LinEq1: Iter= 7 NonCon= 88 RMS=1.47D-07 Max=1.52D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 19 RMS=2.03D-08 Max=2.38D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=3.06D-09 Max=3.98D-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 0.008980102 -0.002668844 0.001244496 2 6 0.016087843 -0.007719487 -0.000838747 3 6 0.002868466 0.008078345 -0.001086283 4 6 -0.001500756 0.002877542 -0.001874407 5 6 0.000059941 -0.000798387 -0.001118597 6 6 0.003151609 -0.000884340 -0.001484693 7 1 0.000981020 0.000093924 -0.000174158 8 1 -0.000129325 0.000145916 -0.000090562 9 1 -0.000052560 -0.000146926 -0.000050005 10 1 0.000247958 -0.000266213 -0.000354377 11 6 0.001100872 0.001023544 0.000186383 12 6 -0.000109862 0.000241364 -0.000527161 13 6 0.000948982 -0.000978036 -0.000147654 14 6 0.001066144 -0.000258747 0.002729966 15 6 -0.001829162 0.005574683 0.002988523 16 6 -0.027047532 -0.005365803 0.001975160 17 1 0.000386505 0.000318377 -0.000452811 18 1 0.000001141 0.000084054 -0.000056828 19 1 0.000215001 -0.000155251 -0.000004399 20 1 0.000393403 0.000118082 0.000203615 21 1 -0.000125412 -0.000157158 0.000050162 22 1 0.000015477 -0.000137749 -0.000059965 23 1 -0.000060600 0.000027462 0.000058993 24 1 0.000489206 -0.000448530 0.000504468 25 1 0.000172867 -0.000205842 0.000256629 26 1 0.000067492 0.000081478 0.000033814 27 1 -0.000070163 -0.000128658 -0.000053109 28 1 -0.000338558 0.000400373 0.000097934 29 1 -0.003931567 -0.001170321 -0.000464599 30 1 -0.002038531 0.002425150 -0.001491787 ------------------------------------------------------------------- Cartesian Forces: Max 0.027047532 RMS 0.003894951 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 = 0.000001004 at pt 18 Maximum DWI gradient std dev = 0.004907392 at pt 16 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17538 NET REACTION COORDINATE UP TO THIS POINT = 1.05227 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.270169 -1.288562 -0.276733 2 6 0 -1.018466 -0.784317 -0.967280 3 6 0 -0.494274 0.500108 -0.562118 4 6 0 -1.261365 1.544345 0.167520 5 6 0 -2.709385 1.113145 0.448984 6 6 0 -2.778671 -0.366957 0.851221 7 1 0 -3.071759 -1.401304 -1.037151 8 1 0 -0.742006 1.762171 1.125695 9 1 0 -3.141257 1.746025 1.245363 10 1 0 -3.815689 -0.638734 1.119279 11 6 0 1.442073 -1.556112 0.501294 12 6 0 2.252255 -0.480527 1.284314 13 6 0 2.943429 0.595442 0.412683 14 6 0 1.995320 1.327912 -0.578947 15 6 0 0.846889 0.425080 -0.790784 16 6 0 1.088976 -1.018938 -0.858493 17 1 0 2.019723 -2.493103 0.418983 18 1 0 1.562704 0.027862 1.985184 19 1 0 3.421529 1.338783 1.074681 20 1 0 1.665812 2.299861 -0.167597 21 1 0 2.527736 1.553172 -1.521886 22 1 0 3.756682 0.116901 -0.163920 23 1 0 3.016761 -0.983068 1.902510 24 1 0 0.530101 -1.808449 1.075997 25 1 0 -2.093258 -2.304402 0.126689 26 1 0 -2.168926 -0.530499 1.760654 27 1 0 -3.329147 1.282497 -0.452460 28 1 0 -1.248965 2.493385 -0.404921 29 1 0 1.594362 -1.453619 -1.709698 30 1 0 -0.920327 -1.133914 -1.991639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515876 0.000000 3 C 2.536649 1.445227 0.000000 4 C 3.039804 2.601815 1.487022 0.000000 5 C 2.547110 2.909532 2.510948 1.536853 0.000000 6 C 1.542794 2.565046 2.822730 2.534313 1.535349 7 H 1.110627 2.145127 3.237971 3.661367 2.943189 8 H 3.689046 3.307805 2.122001 1.111432 2.179393 9 H 3.504895 3.975508 3.438868 2.176330 1.105111 10 H 2.181687 3.492762 3.893052 3.492313 2.177678 11 C 3.802322 2.967596 3.018000 4.127083 4.935815 12 C 4.852021 3.982408 3.451721 4.206289 5.277825 13 C 5.586266 4.416406 3.574510 4.317501 5.676587 14 C 5.013149 3.700705 2.623665 3.348142 4.820479 15 C 3.594005 2.230099 1.362584 2.572127 3.828517 16 C 3.419795 2.123250 2.214050 3.625911 4.547837 17 H 4.509780 3.751302 4.030143 5.208624 5.947301 18 H 4.641138 4.004887 3.308009 3.684968 4.667814 19 H 6.412854 5.328294 4.326199 4.774379 6.166889 20 H 5.327348 4.166173 2.839142 3.041624 4.575021 21 H 5.713646 4.283339 3.341054 4.148670 5.612966 22 H 6.189587 4.925405 4.286727 5.227642 6.571010 23 H 5.726609 4.955628 4.538895 5.263114 6.268619 24 H 3.153042 2.760776 3.010349 3.908441 4.407167 25 H 1.107240 2.159307 3.300982 3.937838 3.487566 26 H 2.176202 2.971466 3.043334 2.768885 2.171207 27 H 2.786155 3.142612 2.942901 2.174549 1.106973 28 H 3.919491 3.333574 2.137154 1.108386 2.183356 29 H 4.124953 2.797502 3.081621 4.546088 5.456228 30 H 2.187897 1.086812 2.212482 3.457072 3.769170 6 7 8 9 10 6 C 0.000000 7 H 2.172953 0.000000 8 H 2.959143 4.484777 0.000000 9 H 2.179795 3.888493 2.402288 0.000000 10 H 1.105044 2.405231 3.900245 2.481497 0.000000 11 C 4.399002 4.771316 4.021327 5.697776 5.372853 12 C 5.050810 5.880659 3.744389 5.835154 6.072249 13 C 5.819017 6.501653 3.930912 6.248247 6.907108 14 C 5.263930 5.773548 3.253819 5.466932 6.365492 15 C 4.058103 4.330379 2.825826 4.668629 5.149726 16 C 4.278656 4.182085 3.876089 5.474130 5.302063 17 H 5.266110 5.406991 5.121908 6.729697 6.162884 18 H 4.504364 5.714479 3.009690 5.062279 5.488283 19 H 6.434436 7.357357 4.185317 6.577624 7.502658 20 H 5.282362 6.074482 2.785553 5.040943 6.351240 21 H 6.121805 6.349665 4.212431 6.311287 7.212437 22 H 6.631400 7.049474 4.960666 7.226457 7.717407 23 H 5.922147 6.773965 4.718909 6.767641 6.885810 24 H 3.616130 4.195778 3.790785 5.112909 4.500666 25 H 2.179090 1.768496 4.400104 4.330784 2.593541 26 H 1.107070 3.066125 2.774096 2.528540 1.770566 27 H 2.173318 2.758786 3.068218 1.769961 2.529470 28 H 3.478427 4.346366 1.770443 2.619685 4.326826 29 H 5.182911 4.714631 4.882558 6.433987 6.159205 30 H 3.481885 2.368799 4.258741 4.868753 4.278567 11 12 13 14 15 11 C 0.000000 12 C 1.557690 0.000000 13 C 2.625091 1.547633 0.000000 14 C 3.128993 2.609255 1.555235 0.000000 15 C 2.439023 2.664810 2.423393 1.476100 0.000000 16 C 1.504079 2.496944 2.767871 2.531267 1.465735 17 H 1.103815 2.203027 3.223721 3.949255 3.369699 18 H 2.173812 1.106869 2.168250 2.907242 2.894162 19 H 3.553511 2.172795 1.104254 2.183731 3.308109 20 H 3.919949 3.191006 2.207731 1.105653 2.138644 21 H 3.865174 3.476575 2.198319 1.106048 2.152288 22 H 2.932388 2.172004 1.105827 2.177428 2.992461 23 H 2.184360 1.104166 2.171785 3.541412 3.734308 24 H 1.107091 2.184625 3.470278 3.836987 2.928119 25 H 3.633019 4.852844 5.818857 5.514354 4.115374 26 H 3.959442 4.447048 5.405639 5.125268 4.064248 27 H 5.633107 6.105464 6.369123 5.326163 4.276553 28 H 4.945841 4.894509 4.674060 3.451666 2.969745 29 H 2.218599 3.216184 3.243938 3.029237 2.220952 30 H 3.460331 4.606957 4.868269 4.069063 2.644913 16 17 18 19 20 16 C 0.000000 17 H 2.161342 0.000000 18 H 3.067036 3.002852 0.000000 19 H 3.838857 4.132596 2.450053 0.000000 20 H 3.438678 4.841677 3.131626 2.355731 0.000000 21 H 3.020906 4.516347 3.944287 2.754449 1.770467 22 H 2.981479 3.188874 3.072477 1.771851 3.022758 23 H 3.367607 2.339902 1.772878 2.498025 4.109505 24 H 2.162850 1.766181 2.294543 4.273807 4.440110 25 H 3.570660 4.127670 4.717999 6.677152 5.951173 26 H 4.208614 4.816293 3.779847 5.934472 5.141431 27 H 4.998128 6.604921 5.607711 6.921486 5.105467 28 H 4.243597 6.018987 4.438118 5.033473 2.930819 29 H 1.081162 2.406811 3.980948 4.346126 4.058545 30 H 2.309661 4.037621 4.830143 5.862445 4.669695 21 22 23 24 25 21 H 0.000000 22 H 2.327499 0.000000 23 H 4.289305 2.455106 0.000000 24 H 4.694682 3.956664 2.747336 0.000000 25 H 6.241175 6.337898 5.568819 2.833578 0.000000 26 H 6.097162 6.263860 5.207330 3.063765 2.412944 27 H 5.959867 7.186852 7.137872 5.175319 3.837797 28 H 4.049085 5.546374 5.967108 4.885077 4.900429 29 H 3.153926 3.087327 3.910586 3.003107 4.206506 30 H 4.396616 5.174891 5.539657 3.459642 2.689447 26 27 28 29 30 26 H 0.000000 27 H 3.087223 0.000000 28 H 3.831439 2.407419 0.000000 29 H 5.201714 5.771302 5.036447 0.000000 30 H 4.000351 3.743064 3.972780 2.550561 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): 1.7205147 0.6742762 0.6004019 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 416.8185900805 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\TS IRC.chk" B after Tr= -0.000298 0.000069 -0.000173 Rot= 1.000000 -0.000064 -0.000039 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) = 0.818910135425E-01 A.U. after 15 cycles NFock= 14 Conv=0.52D-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=8.53D-03 Max=7.02D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.26D-03 Max=2.77D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.95D-04 Max=6.54D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=8.45D-05 Max=1.55D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.62D-05 Max=2.39D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=3.43D-06 Max=5.24D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=7.74D-07 Max=1.36D-05 NDo= 93 LinEq1: Iter= 7 NonCon= 85 RMS=1.32D-07 Max=1.45D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 17 RMS=1.84D-08 Max=2.33D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=2.85D-09 Max=3.52D-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 0.010372990 -0.003039903 0.001389278 2 6 0.018651463 -0.008549130 -0.000761630 3 6 0.002832479 0.009108359 -0.001217862 4 6 -0.001764814 0.003356202 -0.002127801 5 6 0.000045519 -0.000914554 -0.001284016 6 6 0.003673619 -0.001036511 -0.001740612 7 1 0.001137649 0.000107020 -0.000203321 8 1 -0.000148925 0.000174190 -0.000104785 9 1 -0.000064479 -0.000172503 -0.000056032 10 1 0.000289907 -0.000310715 -0.000413116 11 6 0.001028294 0.001073143 0.000063025 12 6 -0.000173667 0.000253251 -0.000687150 13 6 0.001116773 -0.001121344 -0.000146712 14 6 0.001261307 -0.000304605 0.003026057 15 6 -0.001785508 0.006034977 0.003252235 16 6 -0.031173095 -0.005821839 0.002401099 17 1 0.000442115 0.000376098 -0.000562234 18 1 -0.000003782 0.000091494 -0.000072199 19 1 0.000245643 -0.000177798 -0.000002462 20 1 0.000435263 0.000124965 0.000229760 21 1 -0.000125948 -0.000165774 0.000061358 22 1 0.000020824 -0.000157131 -0.000067135 23 1 -0.000077736 0.000021997 0.000058422 24 1 0.000567831 -0.000533728 0.000585586 25 1 0.000219407 -0.000231732 0.000285673 26 1 0.000079375 0.000092849 0.000037020 27 1 -0.000083134 -0.000149145 -0.000060766 28 1 -0.000391122 0.000459912 0.000108741 29 1 -0.004398955 -0.001278504 -0.000455624 30 1 -0.002229292 0.002690462 -0.001534799 ------------------------------------------------------------------- Cartesian Forces: Max 0.031173095 RMS 0.004459381 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 = 0.000001143 at pt 28 Maximum DWI gradient std dev = 0.003988018 at pt 24 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17538 NET REACTION COORDINATE UP TO THIS POINT = 1.22765 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.264232 -1.290285 -0.275947 2 6 0 -1.007810 -0.789084 -0.967592 3 6 0 -0.492739 0.505267 -0.562803 4 6 0 -1.262386 1.546274 0.166315 5 6 0 -2.709368 1.112623 0.448252 6 6 0 -2.776557 -0.367556 0.850217 7 1 0 -3.064004 -1.400594 -1.038561 8 1 0 -0.743017 1.763382 1.124978 9 1 0 -3.141715 1.744837 1.244987 10 1 0 -3.813705 -0.640867 1.116453 11 6 0 1.442586 -1.555524 0.501294 12 6 0 2.252140 -0.480391 1.283897 13 6 0 2.944074 0.594800 0.412604 14 6 0 1.996052 1.327733 -0.577255 15 6 0 0.845912 0.428442 -0.788971 16 6 0 1.071182 -1.022171 -0.857078 17 1 0 2.022734 -2.490544 0.415006 18 1 0 1.562660 0.028467 1.984668 19 1 0 3.423196 1.337575 1.074673 20 1 0 1.668704 2.300669 -0.166053 21 1 0 2.526947 1.552099 -1.521459 22 1 0 3.756833 0.115835 -0.164369 23 1 0 3.016199 -0.982956 1.902871 24 1 0 0.533937 -1.812160 1.080029 25 1 0 -2.091673 -2.305973 0.128605 26 1 0 -2.168373 -0.529872 1.760903 27 1 0 -3.329722 1.281477 -0.452875 28 1 0 -1.251626 2.496510 -0.404205 29 1 0 1.564965 -1.462170 -1.712706 30 1 0 -0.934971 -1.116298 -2.002356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519266 0.000000 3 C 2.538599 1.450689 0.000000 4 C 3.040618 2.608535 1.485822 0.000000 5 C 2.548838 2.918287 2.510887 1.536651 0.000000 6 C 1.543422 2.571105 2.823876 2.534400 1.535259 7 H 1.110578 2.146372 3.235746 3.658084 2.941536 8 H 3.688030 3.311200 2.119928 1.111717 2.178986 9 H 3.506449 3.983693 3.438272 2.175968 1.105173 10 H 2.182061 3.498322 3.893885 3.492216 2.177334 11 C 3.796703 2.957955 3.020703 4.129194 4.935640 12 C 4.846303 3.973886 3.451982 4.208118 5.277552 13 C 5.581586 4.408795 3.573670 4.319754 5.677219 14 C 5.009474 3.695466 2.621209 3.349340 4.820675 15 C 3.590294 2.224985 1.359794 2.570417 3.826073 16 C 3.396260 2.094935 2.205791 3.617981 4.533628 17 H 4.505120 3.740420 4.032195 5.210544 5.947832 18 H 4.636226 3.998943 3.307810 3.686602 4.667568 19 H 6.409107 5.322343 4.325344 4.777379 6.168577 20 H 5.326820 4.165665 2.837730 3.044810 4.577809 21 H 5.708401 4.275794 3.336672 4.148212 5.611763 22 H 6.184079 4.915879 4.285938 5.229538 6.571197 23 H 5.720547 4.946696 4.539494 5.264877 6.268133 24 H 3.152899 2.759786 3.020502 3.916725 4.412768 25 H 1.106825 2.162720 3.307221 3.940679 3.488627 26 H 2.176275 2.976370 3.046124 2.770181 2.171063 27 H 2.789361 3.153321 2.943307 2.174256 1.106968 28 H 3.921943 3.342451 2.136846 1.108403 2.183309 29 H 4.093479 2.761777 3.070380 4.536009 5.437758 30 H 2.185794 1.087709 2.212997 3.449584 3.757931 6 7 8 9 10 6 C 0.000000 7 H 2.171929 0.000000 8 H 2.958323 4.480917 0.000000 9 H 2.179768 3.887720 2.401770 0.000000 10 H 1.105104 2.404854 3.899950 2.481870 0.000000 11 C 4.397066 4.764925 4.022559 5.697481 5.370626 12 C 5.048624 5.873837 3.745763 5.834966 6.070277 13 C 5.817496 6.494958 3.932900 6.249183 6.905785 14 C 5.262080 5.767212 3.254211 5.467284 6.363750 15 C 4.054977 4.323784 2.823112 4.665946 5.146464 16 C 4.260103 4.156429 3.870293 5.461091 5.282267 17 H 5.265898 5.401458 5.123410 6.730443 6.162577 18 H 4.502513 5.708603 3.010838 5.062035 5.486994 19 H 6.433878 7.351672 4.188218 6.579736 7.502580 20 H 5.283235 6.071172 2.787802 5.043819 6.352501 21 H 6.118585 6.341160 4.211999 6.310634 7.209129 22 H 6.629347 7.041844 4.962406 7.227025 7.715319 23 H 5.919698 6.767224 4.720085 6.767096 6.883536 24 H 3.619263 4.195591 3.796990 5.117603 4.502804 25 H 2.178819 1.768450 4.401282 4.331047 2.591104 26 H 1.107060 3.065503 2.773995 2.527423 1.770523 27 H 2.173327 2.758104 3.068043 1.769967 2.528327 28 H 3.478774 4.344484 1.770469 2.618641 4.326637 29 H 5.159028 4.678206 4.876825 6.417607 6.132599 30 H 3.476957 2.354253 4.255540 4.858091 4.270845 11 12 13 14 15 11 C 0.000000 12 C 1.556841 0.000000 13 C 2.624162 1.547243 0.000000 14 C 3.127742 2.607448 1.554271 0.000000 15 C 2.440681 2.664627 2.423581 1.475253 0.000000 16 C 1.505849 2.504388 2.781081 2.540814 1.469579 17 H 1.103757 2.201889 3.219973 3.945192 3.369711 18 H 2.173441 1.106977 2.168045 2.905059 2.892539 19 H 3.552689 2.172590 1.104357 2.183049 3.307882 20 H 3.920039 3.190148 2.207125 1.105824 2.137814 21 H 3.863248 3.475134 2.197958 1.106214 2.150586 22 H 2.931260 2.171880 1.105840 2.177044 2.993545 23 H 2.183692 1.104304 2.171500 3.539917 3.734730 24 H 1.107448 2.183436 3.470977 3.839701 2.934414 25 H 3.632225 4.851408 5.818410 5.514668 4.116841 26 H 3.959496 4.446450 5.405545 5.124463 4.062775 27 H 5.633288 6.105549 6.370329 5.327427 4.275108 28 H 4.949514 4.897755 4.678416 3.455922 2.970626 29 H 2.219344 3.227341 3.263436 3.042803 2.223677 30 H 3.480512 4.621852 4.879230 4.073708 2.651428 16 17 18 19 20 16 C 0.000000 17 H 2.163277 0.000000 18 H 3.069350 3.003486 0.000000 19 H 3.851237 4.129280 2.450193 0.000000 20 H 3.446130 4.839286 3.130454 2.354823 0.000000 21 H 3.031092 4.510775 3.942617 2.754847 1.770329 22 H 2.997936 3.183707 3.072521 1.771775 3.022215 23 H 3.376677 2.339560 1.772694 2.497282 4.108331 24 H 2.159884 1.766062 2.294462 4.274187 4.444747 25 H 3.552939 4.128491 4.716856 6.677145 5.953857 26 H 4.194151 4.818823 3.779210 5.934973 5.142789 27 H 4.983786 6.605312 5.607767 6.923759 5.109332 28 H 4.240477 6.021897 4.440513 5.038270 2.936562 29 H 1.081444 2.407128 3.986550 4.365899 4.069626 30 H 2.311963 4.059583 4.842005 5.872241 4.671916 21 22 23 24 25 21 H 0.000000 22 H 2.327481 0.000000 23 H 4.288579 2.455476 0.000000 24 H 4.696602 3.956356 2.743406 0.000000 25 H 6.240119 6.336877 5.566755 2.835998 0.000000 26 H 6.095452 6.263519 5.206269 3.067627 2.413466 27 H 5.959503 7.187573 7.137780 5.181529 3.839360 28 H 4.051886 5.550657 5.970227 4.894469 4.904428 29 H 3.169827 3.113154 3.925319 2.997479 4.180124 30 H 4.397326 5.187424 5.557007 3.484682 2.700793 26 27 28 29 30 26 H 0.000000 27 H 3.087155 0.000000 28 H 3.832376 2.407728 0.000000 29 H 5.183913 5.750890 5.031552 0.000000 30 H 4.003410 3.726265 3.963173 2.540316 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): 1.7189141 0.6754150 0.6010040 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 416.8703284269 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\TS IRC.chk" B after Tr= -0.000282 0.000066 -0.000158 Rot= 1.000000 -0.000063 -0.000038 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) = 0.793747390865E-01 A.U. after 15 cycles NFock= 14 Conv=0.52D-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=8.51D-03 Max=6.84D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.20D-03 Max=2.57D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.80D-04 Max=6.39D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=7.97D-05 Max=1.53D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.55D-05 Max=2.28D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=3.20D-06 Max=5.01D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=7.01D-07 Max=1.20D-05 NDo= 93 LinEq1: Iter= 7 NonCon= 85 RMS=1.18D-07 Max=1.45D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 12 RMS=1.72D-08 Max=2.17D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=2.49D-09 Max=1.79D-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 0.011666573 -0.003353968 0.001503902 2 6 0.020892223 -0.009088430 -0.000606019 3 6 0.002659959 0.009943165 -0.001319204 4 6 -0.002022550 0.003806139 -0.002337856 5 6 0.000019410 -0.001025112 -0.001438784 6 6 0.004177698 -0.001190468 -0.001986840 7 1 0.001282834 0.000112329 -0.000229336 8 1 -0.000168475 0.000205050 -0.000117633 9 1 -0.000078303 -0.000198329 -0.000061478 10 1 0.000331117 -0.000354527 -0.000468895 11 6 0.000831552 0.001083084 -0.000097106 12 6 -0.000256344 0.000252666 -0.000865674 13 6 0.001280880 -0.001260680 -0.000143910 14 6 0.001451169 -0.000357508 0.003239066 15 6 -0.001671317 0.006315978 0.003429510 16 6 -0.034816709 -0.006105825 0.002824533 17 1 0.000489356 0.000433903 -0.000680464 18 1 -0.000010021 0.000097284 -0.000089147 19 1 0.000273564 -0.000199101 -0.000000540 20 1 0.000467222 0.000126169 0.000251643 21 1 -0.000118998 -0.000169032 0.000072450 22 1 0.000026433 -0.000175849 -0.000073634 23 1 -0.000097401 0.000012133 0.000053707 24 1 0.000642269 -0.000619853 0.000664658 25 1 0.000277943 -0.000252310 0.000307830 26 1 0.000091950 0.000103100 0.000039106 27 1 -0.000095994 -0.000169239 -0.000068226 28 1 -0.000439283 0.000511438 0.000114734 29 1 -0.004759395 -0.001349173 -0.000419295 30 1 -0.002327363 0.002866969 -0.001497098 ------------------------------------------------------------------- Cartesian Forces: Max 0.034816709 RMS 0.004948200 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 = 0.000001191 at pt 28 Maximum DWI gradient std dev = 0.003289952 at pt 24 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17538 NET REACTION COORDINATE UP TO THIS POINT = 1.40303 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.258161 -1.292011 -0.275174 2 6 0 -0.996992 -0.793664 -0.967789 3 6 0 -0.491447 0.510375 -0.563474 4 6 0 -1.263450 1.548262 0.165115 5 6 0 -2.709367 1.112089 0.447504 6 6 0 -2.774370 -0.368184 0.849175 7 1 0 -3.056057 -1.399935 -1.039997 8 1 0 -0.744063 1.764684 1.124248 9 1 0 -3.142224 1.743593 1.244611 10 1 0 -3.811642 -0.643084 1.113538 11 6 0 1.442932 -1.554988 0.501207 12 6 0 2.251988 -0.480270 1.283421 13 6 0 2.944748 0.594143 0.412533 14 6 0 1.996816 1.327541 -0.575614 15 6 0 0.845088 0.431627 -0.787238 16 6 0 1.053154 -1.025242 -0.855570 17 1 0 2.025753 -2.487856 0.410635 18 1 0 1.562580 0.029054 1.984089 19 1 0 3.424883 1.336342 1.074676 20 1 0 1.671524 2.301402 -0.164517 21 1 0 2.526280 1.551105 -1.521003 22 1 0 3.757005 0.114746 -0.164819 23 1 0 3.015561 -0.982924 1.903164 24 1 0 0.537884 -1.816079 1.084191 25 1 0 -2.089838 -2.307520 0.130476 26 1 0 -2.167789 -0.529238 1.761141 27 1 0 -3.330325 1.280422 -0.453299 28 1 0 -1.254342 2.499661 -0.403525 29 1 0 1.536125 -1.470326 -1.715159 30 1 0 -0.948769 -1.099286 -2.011692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522699 0.000000 3 C 2.540274 1.455872 0.000000 4 C 3.041455 2.615164 1.484601 0.000000 5 C 2.550598 2.926974 2.510639 1.536446 0.000000 6 C 1.544050 2.577104 2.824745 2.534479 1.535179 7 H 1.110513 2.147679 3.233200 3.654805 2.939918 8 H 3.687039 3.314473 2.117903 1.111997 2.178596 9 H 3.508020 3.991792 3.437531 2.175605 1.105233 10 H 2.182414 3.503833 3.894423 3.492103 2.176980 11 C 3.790780 2.948015 3.023424 4.131298 4.935360 12 C 4.840412 3.965103 3.452367 4.209971 5.277255 13 C 5.576807 4.400978 3.573099 4.322093 5.677896 14 C 5.005712 3.690014 2.619038 3.350632 4.820929 15 C 3.586544 2.219730 1.357423 2.569004 3.823842 16 C 3.372363 2.066234 2.197551 3.609899 4.519154 17 H 4.500256 3.729253 4.034175 5.212426 5.948305 18 H 4.631149 3.992725 3.307684 3.688239 4.667290 19 H 6.405258 5.316161 4.324742 4.780447 6.170305 20 H 5.326095 4.164812 2.836439 3.047942 4.580528 21 H 5.703181 4.268189 3.332665 4.147897 5.610682 22 H 6.178460 4.906166 4.285416 5.231519 6.571423 23 H 5.714266 4.937486 4.540192 5.266654 6.267601 24 H 3.152838 2.758949 3.030959 3.925340 4.418618 25 H 1.106410 2.166162 3.313149 3.943497 3.489707 26 H 2.176366 2.981231 3.048730 2.771486 2.170922 27 H 2.792611 3.164012 2.943525 2.173970 1.106964 28 H 3.924398 3.351210 2.136551 1.108420 2.183278 29 H 4.062260 2.726374 3.059510 4.526027 5.419426 30 H 2.183379 1.088791 2.213027 3.441950 3.746670 6 7 8 9 10 6 C 0.000000 7 H 2.170905 0.000000 8 H 2.957522 4.477062 0.000000 9 H 2.179745 3.886981 2.401272 0.000000 10 H 1.105165 2.404463 3.899679 2.482242 0.000000 11 C 4.394909 4.758177 4.023848 5.697099 5.368153 12 C 5.046327 5.866805 3.747196 5.834775 6.068194 13 C 5.815929 6.488131 3.934975 6.250185 6.904414 14 C 5.260202 5.760755 3.254696 5.467728 6.361979 15 C 4.051916 4.317110 2.820677 4.663509 5.143256 16 C 4.241206 4.130378 3.864370 5.447788 5.262097 17 H 5.265597 5.395618 5.124960 6.731171 6.162178 18 H 4.500551 5.702535 3.012033 5.061783 5.485607 19 H 6.433273 7.345858 4.191187 6.581916 7.502461 20 H 5.283960 6.067650 2.789989 5.046678 6.353623 21 H 6.115416 6.332653 4.211664 6.310119 7.205867 22 H 6.627237 7.034060 4.964232 7.227654 7.713165 23 H 5.917102 6.760225 4.721317 6.766528 6.881112 24 H 3.622521 4.195446 3.803533 5.122518 4.505014 25 H 2.178564 1.768417 4.402447 4.331320 2.588700 26 H 1.107050 3.064882 2.773933 2.526279 1.770481 27 H 2.173344 2.757490 3.067884 1.769973 2.527156 28 H 3.479120 4.342593 1.770499 2.617649 4.326442 29 H 5.135260 4.642083 4.871014 6.401285 6.106100 30 H 3.471584 2.339924 4.251864 4.847341 4.262772 11 12 13 14 15 11 C 0.000000 12 C 1.556101 0.000000 13 C 2.623371 1.546844 0.000000 14 C 3.126548 2.605630 1.553345 0.000000 15 C 2.442160 2.664311 2.423722 1.474423 0.000000 16 C 1.507780 2.511869 2.794391 2.550384 1.473237 17 H 1.103687 2.200758 3.216095 3.940911 3.369310 18 H 2.173119 1.107082 2.167833 2.902880 2.890867 19 H 3.552012 2.172403 1.104456 2.182409 3.307653 20 H 3.920100 3.189226 2.206540 1.105994 2.137015 21 H 3.861449 3.473689 2.197602 1.106378 2.148964 22 H 2.930279 2.171755 1.105856 2.176669 2.994508 23 H 2.183095 1.104438 2.171205 3.538422 3.734992 24 H 1.107769 2.182254 3.471785 3.842628 2.940885 25 H 3.631006 4.849699 5.817753 5.514796 4.118121 26 H 3.959407 4.445790 5.405438 5.123670 4.061394 27 H 5.633348 6.105608 6.371591 5.328753 4.273879 28 H 4.953181 4.901034 4.682874 3.460276 2.971802 29 H 2.219939 3.237925 3.282274 3.055955 2.226207 30 H 3.498937 4.635278 4.889176 4.077779 2.657237 16 17 18 19 20 16 C 0.000000 17 H 2.165286 0.000000 18 H 3.071599 3.004184 0.000000 19 H 3.863681 4.125894 2.450349 0.000000 20 H 3.453476 4.836659 3.129208 2.353977 0.000000 21 H 3.041458 4.504993 3.940943 2.755206 1.770200 22 H 3.014551 3.178351 3.072564 1.771708 3.021704 23 H 3.385771 2.339270 1.772512 2.496584 4.107132 24 H 2.157221 1.765989 2.294414 4.274648 4.449502 25 H 3.534816 4.129055 4.715465 6.676930 5.956259 26 H 4.179434 4.821395 3.778498 5.935453 5.144026 27 H 4.969184 6.605594 5.607789 6.926086 5.113148 28 H 4.237195 6.024716 4.442933 5.043167 2.942299 29 H 1.081783 2.407094 3.991651 4.384971 4.080289 30 H 2.312963 4.079654 4.852452 5.881053 4.673614 21 22 23 24 25 21 H 0.000000 22 H 2.327455 0.000000 23 H 4.287845 2.455844 0.000000 24 H 4.698797 3.956116 2.739297 0.000000 25 H 6.238984 6.335625 5.564357 2.838311 0.000000 26 H 6.093815 6.263164 5.205105 3.071626 2.414007 27 H 5.959285 7.188342 7.137641 5.187990 3.840954 28 H 4.054827 5.555034 5.973381 4.904181 4.908380 29 H 3.185460 3.138203 3.939360 2.992055 4.153898 30 H 4.397876 5.198954 5.572751 3.508336 2.711227 26 27 28 29 30 26 H 0.000000 27 H 3.087086 0.000000 28 H 3.833326 2.408054 0.000000 29 H 5.166167 5.730727 5.026717 0.000000 30 H 4.005650 3.709907 3.953732 2.529881 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): 1.7174162 0.6765755 0.6016135 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 416.9281702430 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\TS IRC.chk" B after Tr= -0.000262 0.000061 -0.000144 Rot= 1.000000 -0.000061 -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) = 0.766366899920E-01 A.U. after 15 cycles NFock= 14 Conv=0.40D-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=8.49D-03 Max=6.66D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.16D-03 Max=2.38D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.63D-04 Max=6.15D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=7.41D-05 Max=1.49D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.47D-05 Max=2.16D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.94D-06 Max=4.74D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=6.31D-07 Max=1.06D-05 NDo= 93 LinEq1: Iter= 7 NonCon= 84 RMS=1.08D-07 Max=1.45D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 10 RMS=1.57D-08 Max=1.98D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=2.22D-09 Max=1.42D-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 0.012850515 -0.003608582 0.001591700 2 6 0.022761393 -0.009350099 -0.000373398 3 6 0.002396725 0.010596047 -0.001391408 4 6 -0.002271486 0.004223544 -0.002504520 5 6 -0.000017758 -0.001130867 -0.001582682 6 6 0.004659724 -0.001345469 -0.002220092 7 1 0.001414957 0.000108949 -0.000251722 8 1 -0.000188159 0.000238484 -0.000128936 9 1 -0.000093979 -0.000224315 -0.000066432 10 1 0.000371295 -0.000397458 -0.000520992 11 6 0.000518593 0.001059555 -0.000284959 12 6 -0.000359236 0.000238317 -0.001059433 13 6 0.001438391 -0.001396984 -0.000142107 14 6 0.001631878 -0.000419725 0.003372144 15 6 -0.001521303 0.006444540 0.003531554 16 6 -0.037923224 -0.006240067 0.003237495 17 1 0.000527055 0.000490966 -0.000805161 18 1 -0.000017421 0.000101659 -0.000107375 19 1 0.000298503 -0.000219289 0.000001277 20 1 0.000490033 0.000122108 0.000269275 21 1 -0.000105906 -0.000168063 0.000082901 22 1 0.000032226 -0.000193925 -0.000079393 23 1 -0.000119562 -0.000002043 0.000044984 24 1 0.000711474 -0.000705788 0.000740030 25 1 0.000347861 -0.000267803 0.000323700 26 1 0.000105318 0.000112168 0.000040091 27 1 -0.000108554 -0.000188954 -0.000075540 28 1 -0.000482952 0.000554643 0.000115803 29 1 -0.005011053 -0.001385247 -0.000361102 30 1 -0.002335349 0.002953697 -0.001395700 ------------------------------------------------------------------- Cartesian Forces: Max 0.037923224 RMS 0.005357329 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 = 0.000001181 at pt 19 Maximum DWI gradient std dev = 0.002741187 at pt 24 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17538 NET REACTION COORDINATE UP TO THIS POINT = 1.57841 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.251934 -1.293737 -0.274413 2 6 0 -0.986046 -0.798030 -0.967854 3 6 0 -0.490375 0.515438 -0.564132 4 6 0 -1.264562 1.550315 0.163918 5 6 0 -2.709387 1.111540 0.446737 6 6 0 -2.772097 -0.368845 0.848092 7 1 0 -3.047897 -1.399360 -1.041458 8 1 0 -0.745156 1.766100 1.123504 9 1 0 -3.142793 1.742280 1.244231 10 1 0 -3.809484 -0.645401 1.110521 11 6 0 1.443087 -1.554502 0.501032 12 6 0 2.251793 -0.480166 1.282882 13 6 0 2.945451 0.593462 0.412466 14 6 0 1.997616 1.327329 -0.574028 15 6 0 0.844394 0.434648 -0.785578 16 6 0 1.034901 -1.028158 -0.853967 17 1 0 2.028773 -2.485019 0.405827 18 1 0 1.562460 0.029625 1.983442 19 1 0 3.426598 1.335075 1.074688 20 1 0 1.674277 2.302056 -0.162988 21 1 0 2.525739 1.550186 -1.520519 22 1 0 3.757199 0.113624 -0.165271 23 1 0 3.014832 -0.982984 1.903380 24 1 0 0.541956 -1.820234 1.088507 25 1 0 -2.087698 -2.309043 0.132306 26 1 0 -2.167164 -0.528595 1.761367 27 1 0 -3.330960 1.279323 -0.453738 28 1 0 -1.257125 2.502837 -0.402894 29 1 0 1.507914 -1.478088 -1.717069 30 1 0 -0.961568 -1.083021 -2.019683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526125 0.000000 3 C 2.541681 1.460781 0.000000 4 C 3.042313 2.621680 1.483373 0.000000 5 C 2.552387 2.935546 2.510220 1.536238 0.000000 6 C 1.544672 2.582990 2.825347 2.534547 1.535109 7 H 1.110437 2.149010 3.230357 3.651547 2.938355 8 H 3.686075 3.317615 2.115936 1.112272 2.178225 9 H 3.509602 3.999757 3.436661 2.175241 1.105292 10 H 2.182738 3.509237 3.894675 3.491970 2.176618 11 C 3.784507 2.937782 3.026137 4.133388 4.934954 12 C 4.834317 3.956066 3.452851 4.211851 5.276928 13 C 5.571906 4.392972 3.572777 4.324530 5.678624 14 C 5.001842 3.684357 2.617129 3.352028 4.821244 15 C 3.582715 2.214324 1.355424 2.567869 3.821798 16 C 3.348088 2.037193 2.189328 3.601686 4.504423 17 H 4.495145 3.717804 4.036047 5.214260 5.948703 18 H 4.625884 3.986233 3.307610 3.689881 4.666977 19 H 6.401285 5.309760 4.324375 4.783599 6.172082 20 H 5.325155 4.163612 2.835250 3.051026 4.583187 21 H 5.697968 4.260539 3.329013 4.147736 5.609728 22 H 6.172703 4.896288 4.285141 5.233597 6.571691 23 H 5.707729 4.928004 4.540965 5.268448 6.267018 24 H 3.152867 2.758317 3.041758 3.934333 4.424749 25 H 1.106002 2.169596 3.318759 3.946289 3.490810 26 H 2.176471 2.986014 3.051159 2.772796 2.170783 27 H 2.795906 3.174638 2.943574 2.173691 1.106959 28 H 3.926847 3.359820 2.136272 1.108436 2.183265 29 H 4.031339 2.691401 3.049027 4.516189 5.401282 30 H 2.180691 1.090029 2.212628 3.434295 3.735532 6 7 8 9 10 6 C 0.000000 7 H 2.169890 0.000000 8 H 2.956743 4.473232 0.000000 9 H 2.179723 3.886293 2.400792 0.000000 10 H 1.105226 2.404055 3.899437 2.482615 0.000000 11 C 4.392494 4.751030 4.025205 5.696614 5.365394 12 C 5.043898 5.859538 3.748709 5.834580 6.065979 13 C 5.814306 6.481162 3.937161 6.251266 6.902986 14 C 5.258287 5.754174 3.255293 5.468276 6.360171 15 C 4.048886 4.310335 2.818515 4.661296 5.140066 16 C 4.221958 4.103923 3.858350 5.434232 5.241544 17 H 5.265182 5.389422 5.126573 6.731870 6.161659 18 H 4.498465 5.696263 3.013292 5.061524 5.484108 19 H 6.432613 7.339911 4.194246 6.584182 7.502297 20 H 5.284528 6.063919 2.792126 5.049532 6.354602 21 H 6.112288 6.324139 4.211440 6.309754 7.202640 22 H 6.625058 7.026106 4.966167 7.228354 7.710932 23 H 5.914334 6.752935 4.722624 6.765935 6.878509 24 H 3.625918 4.195347 3.810469 5.127683 4.507300 25 H 2.178330 1.768397 4.403599 4.331608 2.586341 26 H 1.107039 3.064269 2.773914 2.525105 1.770440 27 H 2.173372 2.756969 3.067739 1.769981 2.525956 28 H 3.479463 4.340711 1.770532 2.616718 4.326242 29 H 5.111649 4.606307 4.865175 6.385071 6.079749 30 H 3.465861 2.325890 4.247817 4.836652 4.254447 11 12 13 14 15 11 C 0.000000 12 C 1.555472 0.000000 13 C 2.622726 1.546435 0.000000 14 C 3.125413 2.603797 1.552457 0.000000 15 C 2.443463 2.663866 2.423834 1.473619 0.000000 16 C 1.509860 2.519374 2.807794 2.559981 1.476743 17 H 1.103610 2.199636 3.212069 3.936380 3.368480 18 H 2.172844 1.107182 2.167612 2.900698 2.889140 19 H 3.551486 2.172236 1.104550 2.181815 3.307437 20 H 3.920129 3.188232 2.205974 1.106162 2.136244 21 H 3.859778 3.472237 2.197251 1.106537 2.147437 22 H 2.929457 2.171631 1.105875 2.176303 2.995375 23 H 2.182567 1.104569 2.170903 3.536923 3.735100 24 H 1.108051 2.181079 3.472715 3.845792 2.947567 25 H 3.629288 4.847659 5.816839 5.514698 4.119164 26 H 3.959147 4.445051 5.405310 5.122881 4.060079 27 H 5.633264 6.105635 6.372915 5.330149 4.272841 28 H 4.956836 4.904351 4.687448 3.464743 2.973253 29 H 2.220363 3.247908 3.300417 3.068666 2.228562 30 H 3.515489 4.647156 4.898035 4.081234 2.662299 16 17 18 19 20 16 C 0.000000 17 H 2.167328 0.000000 18 H 3.073779 3.004955 0.000000 19 H 3.876183 4.122428 2.450519 0.000000 20 H 3.460719 4.833767 3.127875 2.353194 0.000000 21 H 3.052007 4.498963 3.939258 2.755525 1.770081 22 H 3.031317 3.172784 3.072605 1.771648 3.021225 23 H 3.394869 2.339036 1.772335 2.495932 4.105904 24 H 2.154898 1.765960 2.294410 4.275199 4.454398 25 H 3.516251 4.129299 4.713781 6.676462 5.958346 26 H 4.164463 4.823999 3.777701 5.935905 5.145133 27 H 4.954330 6.605744 5.607776 6.928476 5.116925 28 H 4.233766 6.027426 4.445384 5.048186 2.948048 29 H 1.082184 2.406635 3.996243 4.403310 4.090517 30 H 2.312529 4.097663 4.861452 5.888831 4.674799 21 22 23 24 25 21 H 0.000000 22 H 2.327423 0.000000 23 H 4.287102 2.456212 0.000000 24 H 4.701291 3.955952 2.734981 0.000000 25 H 6.237730 6.334090 5.561560 2.840482 0.000000 26 H 6.092245 6.262784 5.203818 3.075777 2.414570 27 H 5.959221 7.189163 7.137444 5.194733 3.842592 28 H 4.057917 5.559519 5.976576 4.914256 4.912279 29 H 3.200788 3.162422 3.952668 2.986870 4.127844 30 H 4.398211 5.209373 5.586787 3.530568 2.720727 26 27 28 29 30 26 H 0.000000 27 H 3.087017 0.000000 28 H 3.834290 2.408395 0.000000 29 H 5.148519 5.710868 5.021977 0.000000 30 H 4.007142 3.694167 3.944584 2.519125 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): 1.7160257 0.6777610 0.6022325 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 416.9925955151 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\TS IRC.chk" B after Tr= -0.000239 0.000053 -0.000131 Rot= 1.000000 -0.000058 -0.000035 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) = 0.737222528840E-01 A.U. after 15 cycles NFock= 14 Conv=0.32D-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=8.47D-03 Max=6.48D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.12D-03 Max=2.19D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.50D-04 Max=5.84D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=6.81D-05 Max=1.43D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.38D-05 Max=2.05D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.68D-06 Max=4.43D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=5.63D-07 Max=9.26D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 81 RMS=1.01D-07 Max=1.37D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 10 RMS=1.43D-08 Max=1.76D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=2.00D-09 Max=1.24D-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 0.013917782 -0.003805291 0.001657802 2 6 0.024232193 -0.009363331 -0.000070174 3 6 0.002084291 0.011090202 -0.001437001 4 6 -0.002509575 0.004606990 -0.002630442 5 6 -0.000064905 -0.001232817 -0.001715788 6 6 0.005116239 -0.001500488 -0.002437449 7 1 0.001532840 0.000096578 -0.000270117 8 1 -0.000208100 0.000274271 -0.000138679 9 1 -0.000111349 -0.000250335 -0.000071001 10 1 0.000410193 -0.000439228 -0.000568785 11 6 0.000104889 0.001009132 -0.000490785 12 6 -0.000483246 0.000209336 -0.001264545 13 6 0.001586588 -0.001531323 -0.000143790 14 6 0.001800159 -0.000492709 0.003432407 15 6 -0.001363818 0.006450462 0.003571185 16 6 -0.040461351 -0.006250295 0.003634058 17 1 0.000554453 0.000546383 -0.000933353 18 1 -0.000025838 0.000104872 -0.000126526 19 1 0.000320259 -0.000238540 0.000002912 20 1 0.000504840 0.000113455 0.000282815 21 1 -0.000088275 -0.000164121 0.000092166 22 1 0.000038149 -0.000211386 -0.000084356 23 1 -0.000143949 -0.000020264 0.000032659 24 1 0.000774391 -0.000790230 0.000809612 25 1 0.000427713 -0.000278611 0.000334283 26 1 0.000119526 0.000120059 0.000040019 27 1 -0.000120646 -0.000208340 -0.000082765 28 1 -0.000522368 0.000589783 0.000112175 29 1 -0.005157746 -0.001391071 -0.000286901 30 1 -0.002263340 0.002956856 -0.001249636 ------------------------------------------------------------------- Cartesian Forces: Max 0.040461351 RMS 0.005686134 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 = 0.000001142 at pt 19 Maximum DWI gradient std dev = 0.002338235 at pt 47 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17538 NET REACTION COORDINATE UP TO THIS POINT = 1.75379 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.245530 -1.295464 -0.273660 2 6 0 -0.975010 -0.802164 -0.967774 3 6 0 -0.489500 0.520468 -0.564776 4 6 0 -1.265729 1.552442 0.162726 5 6 0 -2.709428 1.110970 0.445947 6 6 0 -2.769725 -0.369547 0.846963 7 1 0 -3.039507 -1.398899 -1.042939 8 1 0 -0.746308 1.767649 1.122745 9 1 0 -3.143433 1.740887 1.243844 10 1 0 -3.807219 -0.647835 1.107395 11 6 0 1.443032 -1.554064 0.500770 12 6 0 2.251547 -0.480083 1.282273 13 6 0 2.946187 0.592751 0.412400 14 6 0 1.998451 1.327090 -0.572499 15 6 0 0.843803 0.437514 -0.783985 16 6 0 1.016441 -1.030927 -0.852263 17 1 0 2.031781 -2.482022 0.400548 18 1 0 1.562299 0.030187 1.982720 19 1 0 3.428345 1.333763 1.074709 20 1 0 1.676972 2.302625 -0.161463 21 1 0 2.525323 1.549332 -1.520011 22 1 0 3.757417 0.112461 -0.165728 23 1 0 3.014000 -0.983147 1.903514 24 1 0 0.546163 -1.824649 1.092985 25 1 0 -2.085206 -2.310545 0.134100 26 1 0 -2.166489 -0.527942 1.761580 27 1 0 -3.331629 1.278169 -0.454196 28 1 0 -1.259985 2.506041 -0.402321 29 1 0 1.480405 -1.485460 -1.718450 30 1 0 -0.973260 -1.067617 -2.026396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529497 0.000000 3 C 2.542832 1.465428 0.000000 4 C 3.043191 2.628064 1.482148 0.000000 5 C 2.554204 2.943959 2.509648 1.536027 0.000000 6 C 1.545283 2.588712 2.825696 2.534606 1.535050 7 H 1.110356 2.150324 3.227250 3.648333 2.936865 8 H 3.685142 3.320619 2.114034 1.112541 2.177871 9 H 3.511193 4.007545 3.435679 2.174879 1.105349 10 H 2.183027 3.514477 3.894656 3.491817 2.176248 11 C 3.777844 2.927269 3.028821 4.135462 4.934404 12 C 4.827988 3.946785 3.453409 4.213760 5.276567 13 C 5.566863 4.384798 3.572681 4.327076 5.679407 14 C 4.997847 3.678510 2.615455 3.353538 4.821625 15 C 3.578774 2.208769 1.353748 2.566993 3.819912 16 C 3.323434 2.007872 2.181131 3.593369 4.489451 17 H 4.489751 3.706079 4.037779 5.216036 5.949010 18 H 4.620407 3.979467 3.307566 3.691529 4.666628 19 H 6.397170 5.303155 4.324219 4.786843 6.173916 20 H 5.323989 4.162074 2.834140 3.054073 4.585793 21 H 5.692741 4.252861 3.325687 4.147733 5.608901 22 H 6.166788 4.886274 4.285093 5.235783 6.572005 23 H 5.700902 4.918257 4.541787 5.270260 6.266375 24 H 3.152984 2.757929 3.052925 3.943740 4.431184 25 H 1.105604 2.172987 3.324054 3.949054 3.491943 26 H 2.176589 2.990684 3.053422 2.774112 2.170646 27 H 2.799249 3.185154 2.943473 2.173422 1.106954 28 H 3.929287 3.368259 2.136010 1.108450 2.183270 29 H 4.000764 2.656967 3.038953 4.506543 5.383379 30 H 2.177767 1.091398 2.211870 3.426734 3.724647 6 7 8 9 10 6 C 0.000000 7 H 2.168888 0.000000 8 H 2.955990 4.469449 0.000000 9 H 2.179702 3.885670 2.400331 0.000000 10 H 1.105288 2.403625 3.899227 2.482986 0.000000 11 C 4.389790 4.743446 4.026641 5.696010 5.362311 12 C 5.041318 5.852016 3.750317 5.834380 6.063610 13 C 5.812617 6.474042 3.939479 6.252439 6.901490 14 C 5.256325 5.747465 3.256017 5.468940 6.358316 15 C 4.045853 4.303437 2.816616 4.659283 5.136857 16 C 4.202362 4.077067 3.852268 5.420440 5.220604 17 H 5.264627 5.382822 5.128260 6.732529 6.160989 18 H 4.496239 5.689773 3.014630 5.061259 5.482484 19 H 6.431890 7.333825 4.197415 6.586548 7.502078 20 H 5.284935 6.059988 2.794222 5.052400 6.355436 21 H 6.109190 6.315616 4.211340 6.309547 7.199437 22 H 6.622799 7.017969 4.968234 7.229135 7.708606 23 H 5.911369 6.745323 4.724023 6.765316 6.875701 24 H 3.629458 4.195292 3.817849 5.133120 4.509660 25 H 2.178121 1.768392 4.404739 4.331913 2.584034 26 H 1.107027 3.063667 2.773943 2.523897 1.770403 27 H 2.173411 2.756564 3.067608 1.769990 2.524726 28 H 3.479803 4.338853 1.770568 2.615855 4.326035 29 H 5.088243 4.570932 4.859358 6.369017 6.053593 30 H 3.459881 2.312210 4.243504 4.826159 4.245961 11 12 13 14 15 11 C 0.000000 12 C 1.554953 0.000000 13 C 2.622232 1.546019 0.000000 14 C 3.124332 2.601944 1.551607 0.000000 15 C 2.444597 2.663296 2.423934 1.472849 0.000000 16 C 1.512069 2.526887 2.821281 2.569603 1.480130 17 H 1.103528 2.198521 3.207882 3.931573 3.367210 18 H 2.172614 1.107278 2.167379 2.898505 2.887353 19 H 3.551115 2.172090 1.104639 2.181269 3.307244 20 H 3.920119 3.187157 2.205424 1.106330 2.135496 21 H 3.858235 3.470773 2.196903 1.106690 2.146016 22 H 2.928806 2.171511 1.105895 2.175948 2.996172 23 H 2.182104 1.104694 2.170593 3.535418 3.735061 24 H 1.108291 2.179913 3.473778 3.849213 2.954486 25 H 3.627006 4.845237 5.815625 5.514338 4.119927 26 H 3.958688 4.444217 5.405154 5.122089 4.058800 27 H 5.633019 6.105623 6.374305 5.331618 4.271967 28 H 4.960477 4.907713 4.692157 3.469336 2.974962 29 H 2.220595 3.257266 3.317831 3.080911 2.230766 30 H 3.530109 4.657452 4.905774 4.084055 2.666594 16 17 18 19 20 16 C 0.000000 17 H 2.169361 0.000000 18 H 3.075883 3.005807 0.000000 19 H 3.888735 4.118871 2.450699 0.000000 20 H 3.467863 4.830589 3.126443 2.352471 0.000000 21 H 3.062735 4.492654 3.937555 2.755809 1.769972 22 H 3.048215 3.166990 3.072644 1.771596 3.020776 23 H 3.403944 2.338865 1.772161 2.495330 4.104640 24 H 2.152940 1.765975 2.294466 4.275848 4.459458 25 H 3.497220 4.129162 4.711763 6.675700 5.960090 26 H 4.149242 4.826624 3.776807 5.936321 5.146105 27 H 4.939241 6.605740 5.607723 6.930937 5.120673 28 H 4.230214 6.030016 4.447872 5.053344 2.953829 29 H 1.082656 2.405682 4.000319 4.420885 4.100297 30 H 2.310594 4.113498 4.869008 5.895558 4.675493 21 22 23 24 25 21 H 0.000000 22 H 2.327388 0.000000 23 H 4.286347 2.456580 0.000000 24 H 4.704102 3.955870 2.730440 0.000000 25 H 6.236322 6.332227 5.558301 2.842474 0.000000 26 H 6.090731 6.262371 5.202386 3.080089 2.415154 27 H 5.959311 7.190040 7.137182 5.201781 3.844285 28 H 4.061168 5.564129 5.979821 4.924733 4.916120 29 H 3.215773 3.185762 3.965206 2.981951 4.101986 30 H 4.398287 5.218618 5.599069 3.551378 2.729292 26 27 28 29 30 26 H 0.000000 27 H 3.086949 0.000000 28 H 3.835267 2.408749 0.000000 29 H 5.131012 5.691367 5.017372 0.000000 30 H 4.007967 3.679189 3.935844 2.507966 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): 1.7147452 0.6789741 0.6028621 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 417.0639260040 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\TS IRC.chk" B after Tr= -0.000214 0.000043 -0.000120 Rot= 1.000000 -0.000056 -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) = 0.706750497233E-01 A.U. after 14 cycles NFock= 13 Conv=0.87D-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=8.45D-03 Max=6.33D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.08D-03 Max=2.01D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.36D-04 Max=5.68D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=6.21D-05 Max=1.34D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.29D-05 Max=1.88D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.43D-06 Max=4.06D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=5.03D-07 Max=8.02D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 78 RMS=9.15D-08 Max=1.22D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 4 RMS=1.30D-08 Max=1.53D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.81D-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 0.014862994 -0.003948212 0.001707812 2 6 0.025291762 -0.009163515 0.000293409 3 6 0.001755044 0.011450982 -0.001459407 4 6 -0.002735324 0.004956695 -0.002719802 5 6 -0.000120650 -0.001331960 -0.001838393 6 6 0.005544247 -0.001654249 -0.002636217 7 1 0.001635613 0.000075283 -0.000284000 8 1 -0.000228333 0.000312075 -0.000146905 9 1 -0.000130180 -0.000276239 -0.000075308 10 1 0.000447572 -0.000479543 -0.000611702 11 6 -0.000389766 0.000937730 -0.000704764 12 6 -0.000628518 0.000165300 -0.001476581 13 6 0.001722978 -0.001664859 -0.000151030 14 6 0.001953424 -0.000577017 0.003428723 15 6 -0.001218481 0.006361381 0.003560827 16 6 -0.042413440 -0.006160971 0.004009699 17 1 0.000571169 0.000599167 -0.001061677 18 1 -0.000035140 0.000107149 -0.000146202 19 1 0.000338749 -0.000257005 0.000004350 20 1 0.000512942 0.000101011 0.000292480 21 1 -0.000067742 -0.000158444 0.000099894 22 1 0.000044139 -0.000228254 -0.000088473 23 1 -0.000170298 -0.000042073 0.000017242 24 1 0.000829976 -0.000871770 0.000871168 25 1 0.000515566 -0.000285248 0.000340824 26 1 0.000134588 0.000126805 0.000038959 27 1 -0.000132111 -0.000227476 -0.000089952 28 1 -0.000557949 0.000617470 0.000104274 29 1 -0.005206969 -0.001371575 -0.000202251 30 1 -0.002125862 0.002887362 -0.001076998 ------------------------------------------------------------------- Cartesian Forces: Max 0.042413440 RMS 0.005935559 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 = 0.000001095 at pt 19 Maximum DWI gradient std dev = 0.002001837 at pt 47 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17538 NET REACTION COORDINATE UP TO THIS POINT = 1.92917 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.238931 -1.297192 -0.272910 2 6 0 -0.963923 -0.806051 -0.967532 3 6 0 -0.488798 0.525481 -0.565407 4 6 0 -1.266957 1.554652 0.161538 5 6 0 -2.709494 1.110374 0.445128 6 6 0 -2.767245 -0.370294 0.845785 7 1 0 -3.030874 -1.398583 -1.044435 8 1 0 -0.747531 1.769352 1.121969 9 1 0 -3.144154 1.739401 1.243447 10 1 0 -3.804831 -0.650402 1.104153 11 6 0 1.442752 -1.553674 0.500423 12 6 0 2.251241 -0.480024 1.281589 13 6 0 2.946958 0.592003 0.412332 14 6 0 1.999325 1.326820 -0.571028 15 6 0 0.843292 0.440240 -0.782453 16 6 0 0.997802 -1.033558 -0.850453 17 1 0 2.034763 -2.478852 0.394769 18 1 0 1.562092 0.030742 1.981918 19 1 0 3.430128 1.332396 1.074735 20 1 0 1.679616 2.303106 -0.159943 21 1 0 2.525030 1.548534 -1.519482 22 1 0 3.757659 0.111245 -0.166191 23 1 0 3.013053 -0.983426 1.903558 24 1 0 0.550510 -1.829345 1.097628 25 1 0 -2.082319 -2.312025 0.135867 26 1 0 -2.165753 -0.527276 1.761779 27 1 0 -3.332337 1.276951 -0.454678 28 1 0 -1.262936 2.509277 -0.401815 29 1 0 1.453667 -1.492451 -1.719321 30 1 0 -0.983777 -1.053154 -2.031920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532764 0.000000 3 C 2.543749 1.469839 0.000000 4 C 3.044091 2.634302 1.480936 0.000000 5 C 2.556048 2.952171 2.508939 1.535812 0.000000 6 C 1.545876 2.594219 2.825809 2.534654 1.535004 7 H 1.110272 2.151579 3.223917 3.645185 2.935464 8 H 3.684244 3.323483 2.112202 1.112802 2.177536 9 H 3.512786 4.015117 3.434600 2.174519 1.105404 10 H 2.183273 3.519498 3.894382 3.491646 2.175869 11 C 3.770758 2.916491 3.031462 4.137518 4.933696 12 C 4.821397 3.937273 3.454018 4.215701 5.276165 13 C 5.561660 4.376479 3.572788 4.329742 5.680249 14 C 4.993709 3.672491 2.613987 3.355169 4.822074 15 C 3.574689 2.203071 1.352345 2.566355 3.818156 16 C 3.298409 1.978341 2.172978 3.584981 4.474262 17 H 4.484036 3.694082 4.039346 5.217749 5.949206 18 H 4.614698 3.972434 3.307534 3.693183 4.666238 19 H 6.392895 5.296366 4.324252 4.790191 6.175812 20 H 5.322586 4.160211 2.833084 3.057094 4.588355 21 H 5.687479 4.245174 3.322657 4.147894 5.608200 22 H 6.160696 4.876158 4.285249 5.238090 6.572369 23 H 5.693751 4.908254 4.542636 5.272092 6.265665 24 H 3.153180 2.757812 3.064483 3.953592 4.437942 25 H 1.105220 2.176295 3.329044 3.951793 3.493109 26 H 2.176714 2.995205 3.055531 2.775433 2.170511 27 H 2.802639 3.195513 2.943244 2.173162 1.106947 28 H 3.931716 3.376514 2.135767 1.108463 2.183293 29 H 3.970581 2.623180 3.029313 4.497139 5.365766 30 H 2.174646 1.092875 2.210827 3.419371 3.714125 6 7 8 9 10 6 C 0.000000 7 H 2.167905 0.000000 8 H 2.955267 4.465733 0.000000 9 H 2.179681 3.885124 2.399887 0.000000 10 H 1.105351 2.403168 3.899052 2.483355 0.000000 11 C 4.386768 4.735395 4.028171 5.695273 5.358873 12 C 5.038567 5.844217 3.752040 5.834175 6.061066 13 C 5.810853 6.466767 3.941952 6.253713 6.899916 14 C 5.254307 5.740630 3.256884 5.469728 6.356404 15 C 4.042783 4.296401 2.814974 4.657447 5.133598 16 C 4.182430 4.049827 3.846159 5.406434 5.199287 17 H 5.263906 5.375775 5.130031 6.733134 6.160139 18 H 4.493861 5.683055 3.016063 5.060990 5.480720 19 H 6.431096 7.327596 4.200714 6.589029 7.501799 20 H 5.285179 6.055868 2.796290 5.055297 6.356123 21 H 6.106108 6.307078 4.211375 6.309505 7.196243 22 H 6.620449 7.009641 4.970454 7.230007 7.706175 23 H 5.908186 6.737363 4.725533 6.764669 6.872663 24 H 3.633146 4.195271 3.825719 5.138848 4.512089 25 H 2.177942 1.768402 4.405870 4.332238 2.581786 26 H 1.107015 3.063078 2.774024 2.522650 1.770370 27 H 2.173464 2.756298 3.067490 1.770000 2.523468 28 H 3.480140 4.337042 1.770607 2.615067 4.325822 29 H 5.065086 4.536010 4.853613 6.353175 6.027674 30 H 3.453729 2.298924 4.239030 4.815976 4.237394 11 12 13 14 15 11 C 0.000000 12 C 1.554541 0.000000 13 C 2.621894 1.545598 0.000000 14 C 3.123304 2.600065 1.550794 0.000000 15 C 2.445571 2.662607 2.424037 1.472120 0.000000 16 C 1.514387 2.534385 2.834834 2.579247 1.483435 17 H 1.103446 2.197413 3.203523 3.926470 3.365495 18 H 2.172427 1.107370 2.167134 2.896295 2.885499 19 H 3.550901 2.171965 1.104723 2.180771 3.307084 20 H 3.920069 3.185997 2.204887 1.106498 2.134765 21 H 3.856817 3.469294 2.196560 1.106836 2.144707 22 H 2.928332 2.171396 1.105917 2.175605 2.996924 23 H 2.181700 1.104815 2.170277 3.533901 3.734882 24 H 1.108487 2.178760 3.474986 3.852903 2.961663 25 H 3.624103 4.842380 5.814073 5.513684 4.120373 26 H 3.958007 4.443270 5.404962 5.121283 4.057530 27 H 5.632595 6.105565 6.375767 5.333165 4.271229 28 H 4.964106 4.911131 4.697019 3.474073 2.976910 29 H 2.220615 3.265975 3.334489 3.092671 2.232841 30 H 3.542785 4.666172 4.912392 4.086243 2.670127 16 17 18 19 20 16 C 0.000000 17 H 2.171345 0.000000 18 H 3.077902 3.006745 0.000000 19 H 3.901320 4.115217 2.450886 0.000000 20 H 3.474910 4.827106 3.124903 2.351807 0.000000 21 H 3.073633 4.486040 3.935828 2.756062 1.769872 22 H 3.065224 3.160958 3.072680 1.771548 3.020356 23 H 3.412964 2.338759 1.771994 2.494781 4.103338 24 H 2.151364 1.766034 2.294600 4.276603 4.464697 25 H 3.477708 4.128586 4.709373 6.674605 5.961467 26 H 4.133783 4.829254 3.775801 5.936690 5.146935 27 H 4.923941 6.605556 5.607626 6.933477 5.124406 28 H 4.226570 6.032478 4.450405 5.058665 2.959666 29 H 1.083202 2.404171 4.003878 4.437670 4.109619 30 H 2.307142 4.127108 4.875159 5.901247 4.675729 21 22 23 24 25 21 H 0.000000 22 H 2.327353 0.000000 23 H 4.285579 2.456950 0.000000 24 H 4.707235 3.955874 2.725660 0.000000 25 H 6.234722 6.329994 5.554522 2.844249 0.000000 26 H 6.089261 6.261916 5.200789 3.084569 2.415757 27 H 5.959556 7.190976 7.136845 5.209149 3.846042 28 H 4.064590 5.568883 5.983126 4.935642 4.919903 29 H 3.230378 3.208183 3.976939 2.977313 4.076349 30 H 4.398079 5.226662 5.609590 3.570796 2.736942 26 27 28 29 30 26 H 0.000000 27 H 3.086881 0.000000 28 H 3.836257 2.409116 0.000000 29 H 5.113690 5.672278 5.012942 0.000000 30 H 4.008213 3.665081 3.927606 2.496364 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): 1.7135754 0.6802168 0.6035034 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 417.1423542805 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\TS IRC.chk" B after Tr= -0.000187 0.000031 -0.000111 Rot= 1.000000 -0.000053 -0.000032 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) = 0.675364716536E-01 A.U. after 14 cycles NFock= 13 Conv=0.70D-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=8.42D-03 Max=6.20D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.05D-03 Max=1.84D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.21D-04 Max=5.43D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.61D-05 Max=1.23D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.21D-05 Max=1.65D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.30D-06 Max=3.64D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.82D-07 Max=7.85D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 78 RMS=8.18D-08 Max=1.03D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 3 RMS=1.16D-08 Max=1.30D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.63D-09 Max=9.77D-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 0.015681244 -0.004043090 0.001747520 2 6 0.025934491 -0.008785366 0.000703808 3 6 0.001431538 0.011701206 -0.001462483 4 6 -0.002947614 0.005273880 -0.002777466 5 6 -0.000183499 -0.001429212 -0.001950892 6 6 0.005941036 -0.001805306 -0.002813777 7 1 0.001722383 0.000045288 -0.000292871 8 1 -0.000248827 0.000351517 -0.000153724 9 1 -0.000150202 -0.000301852 -0.000079485 10 1 0.000483205 -0.000518056 -0.000649218 11 6 -0.000943479 0.000850057 -0.000917538 12 6 -0.000794467 0.000106268 -0.001690732 13 6 0.001845417 -0.001798780 -0.000165303 14 6 0.002089758 -0.000672295 0.003370501 15 6 -0.001096895 0.006200342 0.003511462 16 6 -0.043767998 -0.005992945 0.004361045 17 1 0.000577134 0.000648276 -0.001186547 18 1 -0.000045230 0.000108681 -0.000166011 19 1 0.000353885 -0.000274860 0.000005559 20 1 0.000515664 0.000085593 0.000298514 21 1 -0.000045736 -0.000152111 0.000105723 22 1 0.000050116 -0.000244581 -0.000091722 23 1 -0.000198266 -0.000066892 -0.000000631 24 1 0.000877199 -0.000948937 0.000922522 25 1 0.000609290 -0.000288197 0.000344635 26 1 0.000150505 0.000132463 0.000037008 27 1 -0.000142813 -0.000246454 -0.000097153 28 1 -0.000590183 0.000638416 0.000092649 29 1 -0.005168309 -0.001331741 -0.000112164 30 1 -0.001939346 0.002758689 -0.000893230 ------------------------------------------------------------------- Cartesian Forces: Max 0.043767998 RMS 0.006106908 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 = 0.000001053 at pt 29 Maximum DWI gradient std dev = 0.001721115 at pt 47 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17538 NET REACTION COORDINATE UP TO THIS POINT = 2.10454 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.232120 -1.298923 -0.272157 2 6 0 -0.952830 -0.809681 -0.967118 3 6 0 -0.488243 0.530497 -0.566025 4 6 0 -1.268251 1.556953 0.160349 5 6 0 -2.709586 1.109746 0.444278 6 6 0 -2.764643 -0.371092 0.844556 7 1 0 -3.021984 -1.398447 -1.045937 8 1 0 -0.748839 1.771230 1.121176 9 1 0 -3.144968 1.737812 1.243036 10 1 0 -3.802307 -0.653116 1.100789 11 6 0 1.442232 -1.553330 0.499993 12 6 0 2.250865 -0.479994 1.280826 13 6 0 2.947765 0.591210 0.412257 14 6 0 2.000239 1.326512 -0.569616 15 6 0 0.842838 0.442840 -0.780974 16 6 0 0.979019 -1.036060 -0.848530 17 1 0 2.037702 -2.475500 0.388470 18 1 0 1.561836 0.031294 1.981028 19 1 0 3.431949 1.330963 1.074766 20 1 0 1.682220 2.303494 -0.158426 21 1 0 2.524853 1.547780 -1.518937 22 1 0 3.757927 0.109968 -0.166660 23 1 0 3.011977 -0.983833 1.903506 24 1 0 0.554998 -1.834343 1.102428 25 1 0 -2.078994 -2.313488 0.137620 26 1 0 -2.164946 -0.526594 1.761964 27 1 0 -3.333085 1.275657 -0.455188 28 1 0 -1.265996 2.512550 -0.401384 29 1 0 1.427755 -1.499075 -1.719701 30 1 0 -0.993092 -1.039681 -2.036359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535875 0.000000 3 C 2.544454 1.474040 0.000000 4 C 3.045018 2.640385 1.479745 0.000000 5 C 2.557918 2.960141 2.508108 1.535596 0.000000 6 C 1.546447 2.599459 2.825703 2.534696 1.534971 7 H 1.110192 2.152732 3.220401 3.642128 2.934172 8 H 3.683387 3.326212 2.110444 1.113054 2.177219 9 H 3.514379 4.022433 3.433438 2.174163 1.105458 10 H 2.183468 3.524241 3.893871 3.491457 2.175484 11 C 3.763217 2.905468 3.034051 4.139558 4.932816 12 C 4.814515 3.927544 3.454658 4.217677 5.275714 13 C 5.556279 4.368044 3.573077 4.332541 5.681156 14 C 4.989414 3.666325 2.612699 3.356930 4.822595 15 C 3.570434 2.197244 1.351171 2.565937 3.816506 16 C 3.273029 1.948679 2.164895 3.576560 4.458884 17 H 4.477962 3.681827 4.040728 5.219392 5.949274 18 H 4.608733 3.965142 3.307493 3.694848 4.665802 19 H 6.388442 5.289417 4.324448 4.793653 6.177776 20 H 5.320941 4.158044 2.832061 3.060102 4.590888 21 H 5.682163 4.237500 3.319888 4.148220 5.607624 22 H 6.154411 4.865976 4.285593 5.240532 6.572787 23 H 5.686241 4.898010 4.543492 5.273949 6.264879 24 H 3.153440 2.757988 3.076452 3.963917 4.445035 25 H 1.104855 2.179478 3.333744 3.954508 3.494312 26 H 2.176844 2.999542 3.057500 2.776761 2.170378 27 H 2.806080 3.205670 2.942902 2.172914 1.106940 28 H 3.934136 3.384575 2.135542 1.108474 2.183336 29 H 3.940829 2.590141 3.020129 4.488023 5.348490 30 H 2.171361 1.094439 2.209573 3.412294 3.704045 6 7 8 9 10 6 C 0.000000 7 H 2.166944 0.000000 8 H 2.954577 4.462109 0.000000 9 H 2.179658 3.884667 2.399458 0.000000 10 H 1.105414 2.402676 3.898915 2.483720 0.000000 11 C 4.383401 4.726850 4.029809 5.694395 5.355047 12 C 5.035624 5.836121 3.753894 5.833961 6.058323 13 C 5.809003 6.459332 3.944604 6.255101 6.898254 14 C 5.252222 5.733673 3.257911 5.470651 6.354425 15 C 4.039647 4.289218 2.813579 4.655766 5.130255 16 C 4.162178 4.022228 3.840067 5.392243 5.177603 17 H 5.262991 5.368239 5.131899 6.733673 6.159074 18 H 4.491314 5.676097 3.017606 5.060716 5.478802 19 H 6.430221 7.321224 4.204162 6.591637 7.501448 20 H 5.285260 6.051577 2.798345 5.058244 6.356666 21 H 6.103027 6.298523 4.211554 6.309634 7.193043 22 H 6.617998 7.001117 4.972852 7.230981 7.703627 23 H 5.904757 6.729027 4.727171 6.763988 6.869366 24 H 3.636979 4.195269 3.834123 5.144882 4.514578 25 H 2.177791 1.768428 4.406996 4.332583 2.579600 26 H 1.107002 3.062506 2.774160 2.521361 1.770342 27 H 2.173532 2.756192 3.067384 1.770011 2.522181 28 H 3.480474 4.335302 1.770648 2.614359 4.325603 29 H 5.042218 4.501584 4.847993 6.337589 6.002030 30 H 3.447473 2.286056 4.234490 4.806190 4.228808 11 12 13 14 15 11 C 0.000000 12 C 1.554232 0.000000 13 C 2.621714 1.545174 0.000000 14 C 3.122327 2.598156 1.550016 0.000000 15 C 2.446394 2.661800 2.424156 1.471437 0.000000 16 C 1.516788 2.541841 2.848430 2.588905 1.486693 17 H 1.103368 2.196311 3.198983 3.921050 3.363333 18 H 2.172281 1.107456 2.166876 2.894059 2.883571 19 H 3.550843 2.171863 1.104802 2.180323 3.306967 20 H 3.919975 3.184747 2.204359 1.106665 2.134049 21 H 3.855520 3.467796 2.196222 1.106973 2.143516 22 H 2.928043 2.171292 1.105939 2.175275 2.997655 23 H 2.181347 1.104932 2.169956 3.532370 3.734567 24 H 1.108639 2.177624 3.476346 3.856871 2.969110 25 H 3.620522 4.839038 5.812143 5.512705 4.120468 26 H 3.957081 4.442190 5.404722 5.120453 4.056242 27 H 5.631979 6.105452 6.377304 5.334793 4.270603 28 H 4.967732 4.914617 4.702057 3.478976 2.979088 29 H 2.220404 3.274019 3.350369 3.103929 2.234809 30 H 3.553550 4.673352 4.917915 4.087815 2.672920 16 17 18 19 20 16 C 0.000000 17 H 2.173238 0.000000 18 H 3.079824 3.007774 0.000000 19 H 3.913915 4.111458 2.451076 0.000000 20 H 3.481862 4.823303 3.123244 2.351198 0.000000 21 H 3.084685 4.479096 3.934068 2.756289 1.769781 22 H 3.082314 3.154678 3.072714 1.771505 3.019964 23 H 3.421892 2.338721 1.771835 2.494286 4.101991 24 H 2.150183 1.766135 2.294833 4.277472 4.470132 25 H 3.457710 4.127513 4.706569 6.673137 5.962457 26 H 4.118100 4.831871 3.774670 5.937003 5.147620 27 H 4.908461 6.605172 5.607481 6.936102 5.128138 28 H 4.222874 6.034810 4.452994 5.064174 2.965587 29 H 1.083829 2.402046 4.006920 4.453646 4.118479 30 H 2.302211 4.138489 4.879964 5.905933 4.675548 21 22 23 24 25 21 H 0.000000 22 H 2.327322 0.000000 23 H 4.284795 2.457322 0.000000 24 H 4.710694 3.955968 2.720631 0.000000 25 H 6.232895 6.327351 5.550163 2.845760 0.000000 26 H 6.087821 6.261408 5.199003 3.089222 2.416375 27 H 5.959954 7.191977 7.136423 5.216843 3.847873 28 H 4.068199 5.573804 5.986506 4.947014 4.923630 29 H 3.244574 3.229654 3.987839 2.972965 4.050950 30 H 4.397570 5.233513 5.618383 3.588880 2.743711 26 27 28 29 30 26 H 0.000000 27 H 3.086814 0.000000 28 H 3.837263 2.409494 0.000000 29 H 5.096588 5.653647 5.008731 0.000000 30 H 4.007961 3.651911 3.919944 2.484314 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): 1.7125150 0.6814911 0.6041567 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 417.2279731090 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\TS IRC.chk" B after Tr= -0.000159 0.000017 -0.000103 Rot= 1.000000 -0.000051 -0.000030 0.000011 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) = 0.643458534479E-01 A.U. after 14 cycles NFock= 13 Conv=0.53D-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=8.40D-03 Max=6.06D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.01D-03 Max=1.67D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.07D-04 Max=5.06D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.05D-05 Max=1.08D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.13D-05 Max=1.52D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.17D-06 Max=3.16D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.52D-07 Max=7.45D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 72 RMS=7.22D-08 Max=8.21D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 3 RMS=1.03D-08 Max=1.07D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.45D-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 0.016367141 -0.004096484 0.001782396 2 6 0.026157246 -0.008259037 0.001144837 3 6 0.001127676 0.011858829 -0.001450083 4 6 -0.003145576 0.005560285 -0.002808444 5 6 -0.000251952 -0.001525343 -0.002053702 6 6 0.006303964 -0.001952099 -0.002967517 7 1 0.001792173 0.000006833 -0.000296088 8 1 -0.000269503 0.000392137 -0.000159330 9 1 -0.000171136 -0.000326986 -0.000083672 10 1 0.000516861 -0.000554374 -0.000680773 11 6 -0.001533719 0.000749403 -0.001120352 12 6 -0.000979765 0.000032677 -0.001901831 13 6 0.001952006 -0.001934276 -0.000187549 14 6 0.002207896 -0.000777427 0.003266676 15 6 -0.001004195 0.005985382 0.003432347 16 6 -0.044514849 -0.005762898 0.004685160 17 1 0.000572547 0.000692600 -0.001304251 18 1 -0.000056044 0.000109626 -0.000185576 19 1 0.000365642 -0.000292255 0.000006525 20 1 0.000514217 0.000067990 0.000301146 21 1 -0.000023460 -0.000146023 0.000109437 22 1 0.000055971 -0.000260438 -0.000094103 23 1 -0.000227462 -0.000094048 -0.000020232 24 1 0.000915102 -0.001020230 0.000961680 25 1 0.000706751 -0.000287926 0.000347021 26 1 0.000167252 0.000137111 0.000034269 27 1 -0.000152633 -0.000265391 -0.000104411 28 1 -0.000619556 0.000653412 0.000077818 29 1 -0.005052320 -0.001276217 -0.000020933 30 1 -0.001720276 0.002585167 -0.000710465 ------------------------------------------------------------------- Cartesian Forces: Max 0.044514849 RMS 0.006201155 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 = 0.000001023 at pt 29 Maximum DWI gradient std dev = 0.001489970 at pt 47 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17538 NET REACTION COORDINATE UP TO THIS POINT = 2.27992 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.225079 -1.300662 -0.271392 2 6 0 -0.941779 -0.813045 -0.966519 3 6 0 -0.487818 0.535539 -0.566633 4 6 0 -1.269620 1.559360 0.159158 5 6 0 -2.709708 1.109081 0.443389 6 6 0 -2.761907 -0.371947 0.843273 7 1 0 -3.012828 -1.398526 -1.047431 8 1 0 -0.750246 1.773307 1.120360 9 1 0 -3.145885 1.736104 1.242605 10 1 0 -3.799631 -0.655995 1.097297 11 6 0 1.441460 -1.553033 0.499481 12 6 0 2.250408 -0.479999 1.279978 13 6 0 2.948610 0.590363 0.412171 14 6 0 2.001194 1.326159 -0.568263 15 6 0 0.842421 0.445327 -0.779540 16 6 0 0.960133 -1.038442 -0.846486 17 1 0 2.040584 -2.471958 0.381631 18 1 0 1.561524 0.031847 1.980046 19 1 0 3.433814 1.329449 1.074802 20 1 0 1.684797 2.303789 -0.156910 21 1 0 2.524788 1.547058 -1.518382 22 1 0 3.758223 0.108618 -0.167138 23 1 0 3.010756 -0.984378 1.903353 24 1 0 0.559628 -1.839660 1.107374 25 1 0 -2.075187 -2.314934 0.139376 26 1 0 -2.164057 -0.525895 1.762132 27 1 0 -3.333877 1.274273 -0.455733 28 1 0 -1.269183 2.515871 -0.401037 29 1 0 1.402711 -1.505350 -1.719611 30 1 0 -1.001213 -1.027212 -2.039822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538775 0.000000 3 C 2.544971 1.478062 0.000000 4 C 3.045981 2.646306 1.478580 0.000000 5 C 2.559813 2.967825 2.507168 1.535380 0.000000 6 C 1.546989 2.604377 2.825393 2.534734 1.534952 7 H 1.110118 2.153736 3.216745 3.639192 2.933006 8 H 3.682580 3.328809 2.108764 1.113298 2.176919 9 H 3.515967 4.029451 3.432204 2.173813 1.105511 10 H 2.183603 3.528643 3.893138 3.491254 2.175091 11 C 3.755189 2.894230 3.036584 4.141590 4.931754 12 C 4.807309 3.917617 3.455311 4.219695 5.275207 13 C 5.550702 4.359526 3.573527 4.335486 5.682131 14 C 4.984948 3.660040 2.611563 3.358832 4.823190 15 C 3.565984 2.191308 1.350186 2.565725 3.814937 16 C 3.247316 1.918978 2.156917 3.568149 4.443351 17 H 4.471493 3.669330 4.041912 5.220964 5.949196 18 H 4.602490 3.957602 3.307428 3.696526 4.665316 19 H 6.383791 5.282336 4.324788 4.797244 6.179814 20 H 5.319051 4.155602 2.831049 3.063112 4.593405 21 H 5.676771 4.229862 3.317348 4.148714 5.607167 22 H 6.147914 4.855769 4.286108 5.243122 6.573265 23 H 5.678337 4.887540 4.544336 5.275835 6.264007 24 H 3.153745 2.758476 3.088852 3.974745 4.452472 25 H 1.104511 2.182496 3.338171 3.957206 3.495558 26 H 2.176973 3.003657 3.059341 2.778098 2.170246 27 H 2.809574 3.215576 2.942461 2.172676 1.106931 28 H 3.936556 3.392440 2.135338 1.108482 2.183398 29 H 3.911533 2.557942 3.011426 4.479238 5.331586 30 H 2.167941 1.096075 2.208178 3.405570 3.694461 6 7 8 9 10 6 C 0.000000 7 H 2.166007 0.000000 8 H 2.953925 4.458601 0.000000 9 H 2.179630 3.884312 2.399045 0.000000 10 H 1.105479 2.402139 3.898819 2.484077 0.000000 11 C 4.379663 4.717785 4.031576 5.693364 5.350804 12 C 5.032463 5.827708 3.755901 5.833738 6.055355 13 C 5.807055 6.451733 3.947458 6.256614 6.896490 14 C 5.250060 5.726598 3.259112 5.471720 6.352369 15 C 4.036414 4.281881 2.812426 4.654220 5.126800 16 C 4.141627 3.994303 3.834033 5.377898 5.155571 17 H 5.261851 5.360172 5.133881 6.734132 6.157760 18 H 4.488581 5.668887 3.019276 5.060437 5.476711 19 H 6.429254 7.314705 4.207783 6.594389 7.501014 20 H 5.285178 6.047136 2.800405 5.061265 6.357068 21 H 6.099930 6.289949 4.211888 6.309939 7.189820 22 H 6.615434 6.992391 4.975453 7.232068 7.700948 23 H 5.901057 6.720283 4.728958 6.763272 6.865780 24 H 3.640951 4.195262 3.843107 5.151233 4.517113 25 H 2.177671 1.768469 4.408119 4.332946 2.577479 26 H 1.106990 3.061951 2.774358 2.520027 1.770321 27 H 2.173616 2.756271 3.067288 1.770023 2.520865 28 H 3.480808 4.333662 1.770691 2.613734 4.325379 29 H 5.019663 4.467686 4.842546 6.322300 5.976683 30 H 3.441170 2.273612 4.229970 4.796860 4.220245 11 12 13 14 15 11 C 0.000000 12 C 1.554019 0.000000 13 C 2.621692 1.544749 0.000000 14 C 3.121398 2.596211 1.549272 0.000000 15 C 2.447077 2.660878 2.424303 1.470802 0.000000 16 C 1.519245 2.549219 2.862038 2.598568 1.489935 17 H 1.103296 2.195212 3.194254 3.915296 3.360724 18 H 2.172172 1.107538 2.166605 2.891787 2.881560 19 H 3.550939 2.171784 1.104876 2.179925 3.306898 20 H 3.919839 3.183401 2.203838 1.106833 2.133342 21 H 3.854340 3.466275 2.195888 1.107102 2.142443 22 H 2.927944 2.171202 1.105961 2.174962 2.998385 23 H 2.181034 1.105044 2.169630 3.530819 3.734119 24 H 1.108746 2.176513 3.477866 3.861124 2.976841 25 H 3.616211 4.835156 5.809794 5.511370 4.120180 26 H 3.955889 4.440955 5.404423 5.119586 4.054908 27 H 5.631158 6.105277 6.378921 5.336510 4.270066 28 H 4.971368 4.918188 4.707299 3.484070 2.981491 29 H 2.219942 3.281382 3.365459 3.114679 2.236693 30 H 3.562472 4.679055 4.922390 4.088800 2.675008 16 17 18 19 20 16 C 0.000000 17 H 2.174997 0.000000 18 H 3.081634 3.008898 0.000000 19 H 3.926493 4.107587 2.451266 0.000000 20 H 3.488719 4.819167 3.121458 2.350640 0.000000 21 H 3.095869 4.471800 3.932269 2.756498 1.769698 22 H 3.099447 3.148144 3.072747 1.771464 3.019599 23 H 3.430683 2.338753 1.771685 2.493847 4.100597 24 H 2.149400 1.766277 2.295188 4.278464 4.475778 25 H 3.437226 4.125883 4.703309 6.671255 5.963042 26 H 4.102213 4.834454 3.773396 5.937245 5.148156 27 H 4.892837 6.604563 5.607281 6.938819 5.131890 28 H 4.219172 6.037016 4.455652 5.069899 2.971629 29 H 1.084540 2.399256 4.009446 4.468804 4.126881 30 H 2.295878 4.147681 4.883500 5.909670 4.674995 21 22 23 24 25 21 H 0.000000 22 H 2.327302 0.000000 23 H 4.283994 2.457698 0.000000 24 H 4.714479 3.956157 2.715348 0.000000 25 H 6.230804 6.324258 5.545161 2.846956 0.000000 26 H 6.086393 6.260838 5.197003 3.094050 2.417002 27 H 5.960503 7.193047 7.135906 5.224869 3.849787 28 H 4.072011 5.578924 5.989978 4.958881 4.927308 29 H 3.258335 3.250155 3.997885 2.968905 4.025796 30 H 4.396755 5.239207 5.625510 3.605710 2.749646 26 27 28 29 30 26 H 0.000000 27 H 3.086747 0.000000 28 H 3.838286 2.409879 0.000000 29 H 5.079734 5.635508 5.004785 0.000000 30 H 4.007291 3.639710 3.912909 2.471842 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): 1.7115620 0.6827984 0.6048224 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 417.3208009646 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\TS IRC.chk" B after Tr= -0.000131 0.000002 -0.000097 Rot= 1.000000 -0.000048 -0.000028 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) = 0.611409776324E-01 A.U. after 14 cycles NFock= 13 Conv=0.60D-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=8.38D-03 Max=5.89D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.97D-04 Max=1.49D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.94D-04 Max=4.59D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=4.73D-05 Max=9.04D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.05D-05 Max=1.56D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.04D-06 Max=2.74D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.18D-07 Max=6.82D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 69 RMS=6.32D-08 Max=6.16D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 1 RMS=8.97D-09 Max=1.06D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.01D-09 Max=8.60D-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 0.016914065 -0.004115322 0.001817495 2 6 0.025956506 -0.007608281 0.001598110 3 6 0.000850827 0.011936234 -0.001425837 4 6 -0.003328471 0.005817525 -0.002817669 5 6 -0.000324569 -0.001620939 -0.002147252 6 6 0.006630291 -0.002092961 -0.003094641 7 1 0.001843825 -0.000039950 -0.000292867 8 1 -0.000290220 0.000433570 -0.000163917 9 1 -0.000192703 -0.000351429 -0.000088013 10 1 0.000548275 -0.000588045 -0.000705762 11 6 -0.002137883 0.000637620 -0.001305116 12 6 -0.001182312 -0.000054716 -0.002104353 13 6 0.002041094 -0.002072514 -0.000218200 14 6 0.002307063 -0.000890647 0.003125346 15 6 -0.000941088 0.005729743 0.003331018 16 6 -0.044642679 -0.005483225 0.004979082 17 1 0.000557849 0.000730938 -0.001411010 18 1 -0.000067553 0.000110098 -0.000204551 19 1 0.000374033 -0.000309324 0.000007235 20 1 0.000509682 0.000048935 0.000300587 21 1 -0.000001861 -0.000140887 0.000110887 22 1 0.000061550 -0.000275920 -0.000095627 23 1 -0.000257444 -0.000122785 -0.000040743 24 1 0.000942620 -0.001084165 0.000986957 25 1 0.000805924 -0.000284820 0.000349212 26 1 0.000184811 0.000140841 0.000030857 27 1 -0.000161466 -0.000284405 -0.000111778 28 1 -0.000646479 0.000663169 0.000060292 29 1 -0.004869714 -0.001209121 0.000067823 30 1 -0.001483973 0.002380783 -0.000537565 ------------------------------------------------------------------- Cartesian Forces: Max 0.044642679 RMS 0.006218655 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 = 0.000001006 at pt 29 Maximum DWI gradient std dev = 0.001305477 at pt 47 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17538 NET REACTION COORDINATE UP TO THIS POINT = 2.45530 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.217786 -1.302415 -0.270607 2 6 0 -0.930823 -0.816132 -0.965726 3 6 0 -0.487503 0.540632 -0.567232 4 6 0 -1.271074 1.561887 0.157959 5 6 0 -2.709863 1.108371 0.442456 6 6 0 -2.759020 -0.372867 0.841933 7 1 0 -3.003395 -1.398865 -1.048900 8 1 0 -0.751768 1.775610 1.119518 9 1 0 -3.146920 1.734263 1.242148 10 1 0 -3.796784 -0.659057 1.093672 11 6 0 1.440427 -1.552783 0.498892 12 6 0 2.249859 -0.480043 1.279041 13 6 0 2.949495 0.589450 0.412069 14 6 0 2.002194 1.325754 -0.566967 15 6 0 0.842024 0.447714 -0.778144 16 6 0 0.941190 -1.040711 -0.844310 17 1 0 2.043390 -2.468219 0.374237 18 1 0 1.561150 0.032405 1.978962 19 1 0 3.435725 1.327838 1.074840 20 1 0 1.687364 2.303987 -0.155394 21 1 0 2.524830 1.546354 -1.517821 22 1 0 3.758549 0.107180 -0.167624 23 1 0 3.009374 -0.985076 1.903094 24 1 0 0.564398 -1.845319 1.112449 25 1 0 -2.070850 -2.316368 0.141157 26 1 0 -2.163070 -0.525173 1.762284 27 1 0 -3.334717 1.272782 -0.456320 28 1 0 -1.272524 2.519253 -0.400782 29 1 0 1.378561 -1.511299 -1.719070 30 1 0 -1.008175 -1.015732 -2.042421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541406 0.000000 3 C 2.545326 1.481938 0.000000 4 C 3.046992 2.652058 1.477446 0.000000 5 C 2.561735 2.975176 2.506129 1.535164 0.000000 6 C 1.547495 2.608912 2.824893 2.534774 1.534947 7 H 1.110056 2.154541 3.212999 3.636413 2.931985 8 H 3.681833 3.331281 2.107163 1.113531 2.176639 9 H 3.517547 4.036126 3.430905 2.173471 1.105562 10 H 2.183667 3.532637 3.892197 3.491040 2.174691 11 C 3.746643 2.882809 3.039066 4.143626 4.930500 12 C 4.799746 3.907516 3.455960 4.221762 5.274635 13 C 5.544907 4.350960 3.574125 4.338595 5.683180 14 C 4.980294 3.653666 2.610557 3.360887 4.823865 15 C 3.561317 2.185287 1.349356 2.565707 3.813428 16 C 3.221297 1.889342 2.149089 3.559799 4.427698 17 H 4.464587 3.656616 4.042892 5.222471 5.948955 18 H 4.595940 3.949828 3.307323 3.698224 4.664773 19 H 6.378922 5.275156 4.325253 4.800980 6.181935 20 H 5.316917 4.152913 2.830032 3.066147 4.595925 21 H 5.671281 4.222285 3.315003 4.149381 5.606828 22 H 6.141184 4.845584 4.286785 5.245882 6.573806 23 H 5.669998 4.876866 4.545156 5.277760 6.263038 24 H 3.154066 2.759297 3.101707 3.986108 4.460264 25 H 1.104192 2.185305 3.342342 3.959897 3.496849 26 H 2.177095 3.007512 3.061063 2.779449 2.170114 27 H 2.813124 3.225176 2.941933 2.172451 1.106920 28 H 3.938986 3.400105 2.135159 1.108487 2.183479 29 H 3.882704 2.526666 3.003223 4.470825 5.315081 30 H 2.164410 1.097768 2.206705 3.399250 3.685399 6 7 8 9 10 6 C 0.000000 7 H 2.165096 0.000000 8 H 2.953315 4.455239 0.000000 9 H 2.179595 3.884070 2.398645 0.000000 10 H 1.105545 2.401541 3.898769 2.484422 0.000000 11 C 4.375527 4.708174 4.033497 5.692174 5.346109 12 C 5.029058 5.818954 3.758083 5.833501 6.052132 13 C 5.804996 6.443968 3.950545 6.258266 6.894609 14 C 5.247807 5.719417 3.260507 5.472947 6.350224 15 C 4.033054 4.274390 2.811513 4.652791 5.123200 16 C 4.120800 3.966092 3.828106 5.363435 5.133209 17 H 5.260455 5.351530 5.135995 6.734497 6.156158 18 H 4.485639 5.661410 3.021093 5.060152 5.474424 19 H 6.428181 7.308040 4.211602 6.597301 7.500486 20 H 5.284936 6.042573 2.802489 5.064386 6.357332 21 H 6.096796 6.281359 4.212387 6.310426 7.186552 22 H 6.612742 6.983459 4.978288 7.233281 7.698119 23 H 5.897053 6.711101 4.730916 6.762515 6.861868 24 H 3.645052 4.195223 3.852722 5.157917 4.519676 25 H 2.177582 1.768527 4.409247 4.333327 2.575424 26 H 1.106978 3.061412 2.774622 2.518642 1.770308 27 H 2.173717 2.756560 3.067201 1.770036 2.519520 28 H 3.481145 4.332161 1.770735 2.613195 4.325151 29 H 4.997434 4.434333 4.837319 6.307334 5.951641 30 H 3.434855 2.261587 4.225540 4.788015 4.211725 11 12 13 14 15 11 C 0.000000 12 C 1.553893 0.000000 13 C 2.621829 1.544327 0.000000 14 C 3.120514 2.594222 1.548559 0.000000 15 C 2.447630 2.659839 2.424486 1.470219 0.000000 16 C 1.521725 2.556479 2.875622 2.608219 1.493191 17 H 1.103235 2.194116 3.189326 3.909194 3.357667 18 H 2.172096 1.107616 2.166322 2.889468 2.879455 19 H 3.551184 2.171730 1.104944 2.179575 3.306880 20 H 3.919661 3.181954 2.203321 1.107001 2.132644 21 H 3.853273 3.464727 2.195560 1.107220 2.141487 22 H 2.928038 2.171132 1.105982 2.174667 2.999136 23 H 2.180749 1.105152 2.169302 3.529242 3.733541 24 H 1.108808 2.175433 3.479557 3.865669 2.984864 25 H 3.611108 4.830673 5.806982 5.509644 4.119478 26 H 3.954406 4.439538 5.404052 5.118668 4.053501 27 H 5.630119 6.105028 6.380623 5.338320 4.269598 28 H 4.975037 4.921866 4.712781 3.489389 2.984123 29 H 2.219213 3.288057 3.379754 3.124921 2.238514 30 H 3.569643 4.683360 4.925879 4.089235 2.676435 16 17 18 19 20 16 C 0.000000 17 H 2.176575 0.000000 18 H 3.083309 3.010120 0.000000 19 H 3.939019 4.103596 2.451451 0.000000 20 H 3.495481 4.814688 3.119534 2.350130 0.000000 21 H 3.107159 4.464131 3.930422 2.756696 1.769623 22 H 3.116579 3.141348 3.072781 1.771423 3.019257 23 H 3.439288 2.338855 1.771546 2.493462 4.099149 24 H 2.149016 1.766460 2.295694 4.279586 4.481653 25 H 3.416260 4.123634 4.699542 6.668911 5.963204 26 H 4.086140 4.836983 3.771957 5.937401 5.148541 27 H 4.877106 6.603707 5.607018 6.941640 5.135682 28 H 4.215518 6.039108 4.458397 5.075878 2.977834 29 H 1.085335 2.395752 4.011459 4.483142 4.134834 30 H 2.288257 4.154757 4.885852 5.912520 4.674113 21 22 23 24 25 21 H 0.000000 22 H 2.327298 0.000000 23 H 4.283174 2.458081 0.000000 24 H 4.718586 3.956443 2.709805 0.000000 25 H 6.228411 6.320666 5.539444 2.847776 0.000000 26 H 6.084958 6.260190 5.194758 3.099056 2.417630 27 H 5.961200 7.194191 7.135281 5.233228 3.851796 28 H 4.076053 5.584277 5.993564 4.971281 4.930948 29 H 3.271647 3.269679 4.007060 2.965119 4.000878 30 H 4.395635 5.243801 5.631050 3.621381 2.754804 26 27 28 29 30 26 H 0.000000 27 H 3.086681 0.000000 28 H 3.839330 2.410272 0.000000 29 H 5.063143 5.617885 5.001149 0.000000 30 H 4.006271 3.628471 3.906529 2.458995 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): 1.7107132 0.6841405 0.6055002 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 417.4208033187 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\TS IRC.chk" B after Tr= -0.000102 -0.000015 -0.000093 Rot= 1.000000 -0.000046 -0.000026 0.000004 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) = 0.579586711611E-01 A.U. after 14 cycles NFock= 13 Conv=0.46D-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=8.36D-03 Max=5.79D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.93D-04 Max=1.34D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.81D-04 Max=4.05D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=4.44D-05 Max=7.48D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=9.83D-06 Max=1.56D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.91D-06 Max=2.67D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=3.84D-07 Max=6.01D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 59 RMS=5.51D-08 Max=5.50D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=7.74D-09 Max=8.55D-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 0.017313543 -0.004106578 0.001857443 2 6 0.025327409 -0.006850075 0.002043446 3 6 0.000603779 0.011940435 -0.001392848 4 6 -0.003495512 0.006046893 -0.002809849 5 6 -0.000399979 -0.001716414 -0.002231942 6 6 0.006916912 -0.002226130 -0.003192002 7 1 0.001875912 -0.000095120 -0.000282296 8 1 -0.000310801 0.000475416 -0.000167754 9 1 -0.000214637 -0.000374942 -0.000092660 10 1 0.000577147 -0.000618543 -0.000723483 11 6 -0.002733740 0.000515194 -0.001464313 12 6 -0.001399261 -0.000154973 -0.002292340 13 6 0.002111145 -0.002214600 -0.000257239 14 6 0.002386798 -0.001009658 0.002953576 15 6 -0.000905354 0.005442827 0.003213569 16 6 -0.044138339 -0.005162646 0.005239280 17 1 0.000533681 0.000761979 -0.001502948 18 1 -0.000079767 0.000110180 -0.000222610 19 1 0.000379099 -0.000326178 0.000007664 20 1 0.000502989 0.000029074 0.000297023 21 1 0.000018351 -0.000137246 0.000109998 22 1 0.000066683 -0.000291158 -0.000096336 23 1 -0.000287738 -0.000152261 -0.000061260 24 1 0.000958791 -0.001139203 0.000996914 25 1 0.000904950 -0.000279182 0.000352362 26 1 0.000203168 0.000143766 0.000026907 27 1 -0.000169212 -0.000303624 -0.000119292 28 1 -0.000671281 0.000668271 0.000040465 29 1 -0.004630807 -0.001133916 0.000151078 30 1 -0.001243927 0.002158409 -0.000380552 ------------------------------------------------------------------- Cartesian Forces: Max 0.044138339 RMS 0.006159172 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 = 0.000001005 at pt 29 Maximum DWI gradient std dev = 0.001167969 at pt 71 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17538 NET REACTION COORDINATE UP TO THIS POINT = 2.63068 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.210216 -1.304193 -0.269788 2 6 0 -0.920026 -0.818926 -0.964734 3 6 0 -0.487285 0.545806 -0.567828 4 6 0 -1.272623 1.564555 0.156743 5 6 0 -2.710053 1.107605 0.441471 6 6 0 -2.755965 -0.373860 0.840533 7 1 0 -2.993673 -1.399519 -1.050321 8 1 0 -0.753424 1.778174 1.118641 9 1 0 -3.148087 1.732269 1.241658 10 1 0 -3.793741 -0.662326 1.089908 11 6 0 1.439121 -1.552583 0.498229 12 6 0 2.249203 -0.480135 1.278010 13 6 0 2.950422 0.588457 0.411947 14 6 0 2.003243 1.325288 -0.565727 15 6 0 0.841632 0.450014 -0.776776 16 6 0 0.922248 -1.042875 -0.841989 17 1 0 2.046106 -2.464277 0.366275 18 1 0 1.560704 0.032974 1.977768 19 1 0 3.437690 1.326111 1.074881 20 1 0 1.689941 2.304085 -0.153875 21 1 0 2.524971 1.545650 -1.517261 22 1 0 3.758905 0.105637 -0.168122 23 1 0 3.007809 -0.985939 1.902727 24 1 0 0.569305 -1.851344 1.117632 25 1 0 -2.065923 -2.317793 0.142992 26 1 0 -2.161967 -0.524425 1.762417 27 1 0 -3.335609 1.271163 -0.456957 28 1 0 -1.276052 2.522714 -0.400631 29 1 0 1.355316 -1.516950 -1.718099 30 1 0 -1.014040 -1.005198 -2.044261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543704 0.000000 3 C 2.545548 1.485697 0.000000 4 C 3.048069 2.657634 1.476349 0.000000 5 C 2.563688 2.982136 2.504995 1.534952 0.000000 6 C 1.547958 2.612995 2.824212 2.534822 1.534958 7 H 1.110011 2.155092 3.209216 3.633834 2.931135 8 H 3.681163 3.333638 2.105644 1.113754 2.176377 9 H 3.519115 4.042403 3.429548 2.173139 1.105612 10 H 2.183648 3.536144 3.891056 3.490821 2.174283 11 C 3.737540 2.871252 3.041506 4.145687 4.929044 12 C 4.791781 3.897268 3.456594 4.223891 5.273987 13 C 5.538869 4.342390 3.574858 4.341890 5.684309 14 C 4.975439 3.647241 2.609661 3.363111 4.824624 15 C 3.556410 2.179215 1.348650 2.565878 3.811957 16 C 3.195001 1.859890 2.141462 3.551566 4.411966 17 H 4.457202 3.643721 4.043664 5.223921 5.948533 18 H 4.589048 3.941837 3.307161 3.699948 4.664162 19 H 6.373812 5.267913 4.325830 4.804882 6.184150 20 H 5.314539 4.150015 2.828996 3.069230 4.598473 21 H 5.665668 4.214797 3.312824 4.150225 5.606603 22 H 6.134196 4.835474 4.287616 5.248834 6.574418 23 H 5.661174 4.866016 4.545940 5.279733 6.261960 24 H 3.154369 2.760479 3.115042 3.998046 4.468419 25 H 1.103899 2.187862 3.346277 3.962593 3.498192 26 H 2.177205 3.011063 3.062677 2.780820 2.169982 27 H 2.816736 3.234402 2.941323 2.172238 1.106908 28 H 3.941446 3.407569 2.135010 1.108488 2.183581 29 H 3.854333 2.496393 2.995541 4.462821 5.298986 30 H 2.160784 1.099506 2.205208 3.393364 3.676856 6 7 8 9 10 6 C 0.000000 7 H 2.164211 0.000000 8 H 2.952755 4.452060 0.000000 9 H 2.179551 3.883955 2.398260 0.000000 10 H 1.105613 2.400863 3.898768 2.484750 0.000000 11 C 4.370961 4.697989 4.035605 5.690819 5.340926 12 C 5.025374 5.809831 3.760469 5.833249 6.048616 13 C 5.802809 6.436035 3.953899 6.260075 6.892592 14 C 5.245449 5.712143 3.262119 5.474348 6.347974 15 C 4.029535 4.266750 2.810839 4.651463 5.119423 16 C 4.099721 3.937643 3.822338 5.348891 5.110538 17 H 5.258769 5.342268 5.138270 6.734756 6.154225 18 H 4.482460 5.653646 3.023080 5.059860 5.471912 19 H 6.426989 7.301231 4.215652 6.600397 7.499847 20 H 5.284536 6.037925 2.804624 5.067643 6.357465 21 H 6.093603 6.272757 4.213066 6.311105 7.183217 22 H 6.609904 6.974316 4.981391 7.234636 7.695120 23 H 5.892706 6.701442 4.733074 6.761711 6.857586 24 H 3.649268 4.195114 3.863032 5.164946 4.522246 25 H 2.177521 1.768600 4.410385 4.333723 2.573437 26 H 1.106966 3.060885 2.774960 2.517200 1.770304 27 H 2.173837 2.757089 3.067124 1.770050 2.518145 28 H 3.481489 4.330846 1.770781 2.612744 4.324921 29 H 4.975528 4.401525 4.832362 6.292712 5.926894 30 H 3.428546 2.249967 4.221260 4.779660 4.203251 11 12 13 14 15 11 C 0.000000 12 C 1.553846 0.000000 13 C 2.622124 1.543911 0.000000 14 C 3.119677 2.592183 1.547874 0.000000 15 C 2.448066 2.658680 2.424712 1.469690 0.000000 16 C 1.524187 2.563569 2.889134 2.617837 1.496486 17 H 1.103190 2.193018 3.184189 3.902726 3.354164 18 H 2.172052 1.107688 2.166027 2.887089 2.877238 19 H 3.551575 2.171701 1.105009 2.179274 3.306917 20 H 3.919445 3.180401 2.202805 1.107169 2.131951 21 H 3.852314 3.463147 2.195238 1.107328 2.140647 22 H 2.928330 2.171088 1.106002 2.174394 2.999923 23 H 2.180477 1.105257 2.168973 3.527632 3.732830 24 H 1.108827 2.174395 3.481428 3.870513 2.993191 25 H 3.605146 4.825513 5.803650 5.507490 4.118326 26 H 3.952608 4.437908 5.403591 5.117682 4.051991 27 H 5.628852 6.104694 6.382419 5.340235 4.269181 28 H 4.978771 4.925683 4.718550 3.494977 2.986997 29 H 2.218199 3.294038 3.393258 3.134659 2.240292 30 H 3.575177 4.686356 4.928454 4.089160 2.677252 16 17 18 19 20 16 C 0.000000 17 H 2.177922 0.000000 18 H 3.084819 3.011442 0.000000 19 H 3.951448 4.099472 2.451629 0.000000 20 H 3.502142 4.809853 3.117459 2.349661 0.000000 21 H 3.118522 4.456067 3.928514 2.756892 1.769554 22 H 3.133656 3.134281 3.072818 1.771381 3.018939 23 H 3.447648 2.339025 1.771420 2.493131 4.097640 24 H 2.149025 1.766682 2.296380 4.280851 4.487778 25 H 3.394815 4.120692 4.695203 6.666050 5.962920 26 H 4.069902 4.839433 3.770325 5.937453 5.148771 27 H 4.861314 6.602582 5.606682 6.944576 5.139547 28 H 4.211976 6.041105 4.461252 5.082161 2.984258 29 H 1.086215 2.391492 4.012964 4.496667 4.142352 30 H 2.279493 4.159818 4.887108 5.914555 4.672947 21 22 23 24 25 21 H 0.000000 22 H 2.327318 0.000000 23 H 4.282335 2.458474 0.000000 24 H 4.723014 3.956828 2.703997 0.000000 25 H 6.225669 6.316520 5.532925 2.848144 0.000000 26 H 6.083493 6.259447 5.192231 3.104240 2.418249 27 H 5.962046 7.195416 7.134534 5.241921 3.853914 28 H 4.080355 5.589912 5.997296 4.984259 4.934565 29 H 3.284501 3.288230 4.015356 2.961588 3.976165 30 H 4.394219 5.247367 5.635100 3.636003 2.759247 26 27 28 29 30 26 H 0.000000 27 H 3.086616 0.000000 28 H 3.840400 2.410670 0.000000 29 H 5.046818 5.600788 4.997869 0.000000 30 H 4.004957 3.618154 3.900812 2.445837 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): 1.7099645 0.6855190 0.6061902 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 417.5279078116 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\TS IRC.chk" B after Tr= -0.000074 -0.000033 -0.000090 Rot= 1.000000 -0.000044 -0.000024 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) = 0.548353170938E-01 A.U. after 12 cycles NFock= 11 Conv=0.54D-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=8.34D-03 Max=6.10D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.89D-04 Max=1.23D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.73D-04 Max=3.53D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=4.18D-05 Max=7.50D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=9.20D-06 Max=1.52D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.78D-06 Max=2.50D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=3.52D-07 Max=5.14D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 52 RMS=4.82D-08 Max=4.83D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=6.62D-09 Max=6.45D-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 0.017554585 -0.004077106 0.001906523 2 6 0.024264824 -0.005995207 0.002459135 3 6 0.000386443 0.011873739 -0.001353538 4 6 -0.003645777 0.006248927 -0.002789465 5 6 -0.000476875 -0.001811975 -0.002308100 6 6 0.007160060 -0.002349662 -0.003255861 7 1 0.001886697 -0.000158977 -0.000263313 8 1 -0.000331020 0.000517308 -0.000171137 9 1 -0.000236668 -0.000397259 -0.000097795 10 1 0.000603129 -0.000645242 -0.000733087 11 6 -0.003299268 0.000381407 -0.001590975 12 6 -0.001626989 -0.000267013 -0.002459273 13 6 0.002160680 -0.002361591 -0.000304293 14 6 0.002446879 -0.001131781 0.002757397 15 6 -0.000893118 0.005130974 0.003084903 16 6 -0.042988008 -0.004806590 0.005461094 17 1 0.000500856 0.000784281 -0.001576068 18 1 -0.000092725 0.000109916 -0.000239467 19 1 0.000380908 -0.000342910 0.000007776 20 1 0.000494897 0.000009049 0.000290612 21 1 0.000036654 -0.000135487 0.000106756 22 1 0.000071136 -0.000306313 -0.000096285 23 1 -0.000317808 -0.000181561 -0.000080774 24 1 0.000962613 -0.001183750 0.000990404 25 1 0.001002174 -0.000271260 0.000357554 26 1 0.000222320 0.000146015 0.000022547 27 1 -0.000175768 -0.000323177 -0.000127000 28 1 -0.000694171 0.000669147 0.000018608 29 1 -0.004345172 -0.001053311 0.000226289 30 1 -0.001011488 0.001929409 -0.000243166 ------------------------------------------------------------------- Cartesian Forces: Max 0.042988008 RMS 0.006022179 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= -0.0001146581 Current lowest Hessian eigenvalue = 0.0000814115 Pt 16 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001016 at pt 29 Maximum DWI gradient std dev = 0.001080947 at pt 71 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17538 NET REACTION COORDINATE UP TO THIS POINT = 2.80605 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.202339 -1.306010 -0.268919 2 6 0 -0.909461 -0.821404 -0.963538 3 6 0 -0.487153 0.551096 -0.568423 4 6 0 -1.274285 1.567392 0.155500 5 6 0 -2.710284 1.106773 0.440423 6 6 0 -2.752715 -0.374937 0.839068 7 1 0 -2.983651 -1.400558 -1.051659 8 1 0 -0.755239 1.781041 1.117719 9 1 0 -3.149409 1.730098 1.241123 10 1 0 -3.790474 -0.665827 1.085998 11 6 0 1.437531 -1.552440 0.497497 12 6 0 2.248423 -0.480281 1.276877 13 6 0 2.951396 0.587366 0.411799 14 6 0 2.004348 1.324754 -0.564540 15 6 0 0.841229 0.452241 -0.775424 16 6 0 0.903370 -1.044939 -0.839508 17 1 0 2.048717 -2.460125 0.357732 18 1 0 1.560173 0.033558 1.976450 19 1 0 3.439719 1.324240 1.074923 20 1 0 1.692553 2.304081 -0.152350 21 1 0 2.525209 1.544927 -1.516706 22 1 0 3.759294 0.103963 -0.168633 23 1 0 3.006037 -0.986984 1.902249 24 1 0 0.574346 -1.857766 1.122903 25 1 0 -2.060331 -2.319215 0.144921 26 1 0 -2.160724 -0.523643 1.762531 27 1 0 -3.336562 1.269388 -0.457656 28 1 0 -1.279807 2.526277 -0.400596 29 1 0 1.332969 -1.522332 -1.716715 30 1 0 -1.018886 -0.995545 -2.045444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545598 0.000000 3 C 2.545664 1.489368 0.000000 4 C 3.049238 2.663023 1.475295 0.000000 5 C 2.565676 2.988635 2.503769 1.534746 0.000000 6 C 1.548369 2.616545 2.823356 2.534889 1.534986 7 H 1.109986 2.155330 3.205460 3.631514 2.930486 8 H 3.680591 3.335887 2.104213 1.113966 2.176137 9 H 3.520670 4.048217 3.428135 2.172819 1.105661 10 H 2.183531 3.539074 3.889722 3.490602 2.173865 11 C 3.727838 2.859617 3.043922 4.147802 4.927377 12 C 4.783366 3.886908 3.457203 4.226100 5.273251 13 C 5.532561 4.333867 3.575720 4.345402 5.685528 14 C 4.970365 3.640807 2.608858 3.365526 4.825477 15 C 3.551239 2.173126 1.348044 2.566238 3.810504 16 C 3.168463 1.830767 2.134098 3.543515 4.396202 17 H 4.449286 3.630699 4.044237 5.225335 5.947915 18 H 4.581770 3.933648 3.306927 3.701710 4.663472 19 H 6.368433 5.260654 4.326507 4.808980 6.186471 20 H 5.311923 4.146946 2.827931 3.072395 4.601076 21 H 5.659905 4.207432 3.310781 4.151257 5.606490 22 H 6.126920 4.825500 4.288598 5.252009 6.575106 23 H 5.651808 4.855026 4.546679 5.281773 6.260757 24 H 3.154613 2.762058 3.128895 4.010612 4.476948 25 H 1.103637 2.190119 3.349991 3.965311 3.499594 26 H 2.177296 3.014262 3.064188 2.782220 2.169849 27 H 2.820418 3.243169 2.940636 2.172039 1.106893 28 H 3.943961 3.414825 2.134902 1.108483 2.183705 29 H 3.826396 2.467198 2.988398 4.455261 5.283307 30 H 2.157079 1.101280 2.203731 3.387923 3.668801 6 7 8 9 10 6 C 0.000000 7 H 2.163349 0.000000 8 H 2.952253 4.449112 0.000000 9 H 2.179492 3.883984 2.397890 0.000000 10 H 1.105684 2.400077 3.898824 2.485052 0.000000 11 C 4.365930 4.687196 4.037947 5.689293 5.335209 12 C 5.021370 5.800309 3.763097 5.832979 6.044762 13 C 5.800471 6.427934 3.957566 6.262063 6.890417 14 C 5.242968 5.704800 3.263973 5.475942 6.345602 15 C 4.025822 4.258976 2.810411 4.650223 5.115432 16 C 4.078416 3.909016 3.816790 5.334311 5.087581 17 H 5.256752 5.332334 5.140743 6.734898 6.151912 18 H 4.479007 5.645570 3.025268 5.059557 5.469138 19 H 6.425656 7.294282 4.219972 6.603707 7.499079 20 H 5.283981 6.033240 2.806837 5.071077 6.357472 21 H 6.090323 6.264159 4.213940 6.311989 7.179789 22 H 6.606895 6.964957 4.984807 7.236152 7.691923 23 H 5.887969 6.691261 4.735467 6.760853 6.852881 24 H 3.653584 4.194889 3.874112 5.172339 4.524791 25 H 2.177488 1.768686 4.411543 4.334130 2.571520 26 H 1.106955 3.060368 2.775381 2.515693 1.770310 27 H 2.173977 2.757897 3.067055 1.770065 2.516737 28 H 3.481848 4.329781 1.770828 2.612385 4.324690 29 H 4.953923 4.369249 4.827722 6.278441 5.902412 30 H 3.422240 2.238737 4.217172 4.771769 4.194799 11 12 13 14 15 11 C 0.000000 12 C 1.553867 0.000000 13 C 2.622575 1.543503 0.000000 14 C 3.118886 2.590085 1.547216 0.000000 15 C 2.448398 2.657392 2.424987 1.469216 0.000000 16 C 1.526587 2.570426 2.902516 2.627395 1.499839 17 H 1.103165 2.191915 3.178829 3.895878 3.350216 18 H 2.172034 1.107756 2.165719 2.884634 2.874889 19 H 3.552107 2.171697 1.105068 2.179020 3.307010 20 H 3.919196 3.178735 2.202285 1.107338 2.131264 21 H 3.851460 3.461529 2.194924 1.107426 2.139919 22 H 2.928820 2.171076 1.106019 2.174145 3.000766 23 H 2.180202 1.105358 2.168641 3.525984 3.731983 24 H 1.108804 2.173409 3.483491 3.875669 3.001834 25 H 3.598236 4.819582 5.799729 5.504858 4.116681 26 H 3.950466 4.436025 5.403017 5.116606 4.050344 27 H 5.627344 6.104261 6.384318 5.342266 4.268799 28 H 4.982614 4.929677 4.724663 3.500887 2.990137 29 H 2.216884 3.299320 3.405980 3.143907 2.242047 30 H 3.579199 4.688136 4.930192 4.088619 2.677511 16 17 18 19 20 16 C 0.000000 17 H 2.178980 0.000000 18 H 3.086125 3.012868 0.000000 19 H 3.963725 4.095200 2.451796 0.000000 20 H 3.508694 4.804653 3.115219 2.349229 0.000000 21 H 3.129915 4.447585 3.926535 2.757095 1.769491 22 H 3.150611 3.126929 3.072861 1.771337 3.018642 23 H 3.455691 2.339260 1.771309 2.492850 4.096062 24 H 2.149419 1.766945 2.297282 4.282269 4.494178 25 H 3.372893 4.116967 4.690212 6.662599 5.962163 26 H 4.053521 4.841778 3.768462 5.937376 5.148839 27 H 4.845508 6.601163 5.606261 6.947646 5.143520 28 H 4.208621 6.043040 4.464245 5.088809 2.990974 29 H 1.087175 2.386437 4.013961 4.509391 4.149454 30 H 2.269756 4.162984 4.887354 5.915847 4.671535 21 22 23 24 25 21 H 0.000000 22 H 2.327368 0.000000 23 H 4.281475 2.458885 0.000000 24 H 4.727762 3.957315 2.697919 0.000000 25 H 6.222523 6.311747 5.525499 2.847966 0.000000 26 H 6.081969 6.258586 5.189376 3.109600 2.418848 27 H 5.963042 7.196730 7.133648 5.250948 3.856156 28 H 4.084960 5.595887 6.001213 4.997876 4.938178 29 H 3.296896 3.305820 4.022767 2.958286 3.951607 30 H 4.392514 5.249985 5.637762 3.649690 2.763043 26 27 28 29 30 26 H 0.000000 27 H 3.086549 0.000000 28 H 3.841503 2.411071 0.000000 29 H 5.030748 5.584214 4.994998 0.000000 30 H 4.003393 3.608685 3.895745 2.432445 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): 1.7093115 0.6869362 0.6068918 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 417.6420067029 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\TS IRC.chk" B after Tr= -0.000047 -0.000053 -0.000090 Rot= 1.000000 -0.000042 -0.000023 -0.000004 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) = 0.518071133823E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-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=8.32D-03 Max=6.30D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.86D-04 Max=1.19D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.69D-04 Max=3.05D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.95D-05 Max=7.35D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=8.63D-06 Max=1.45D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.67D-06 Max=2.30D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=3.23D-07 Max=4.29D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 48 RMS=4.38D-08 Max=4.09D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=5.72D-09 Max=5.60D-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 0.017623153 -0.004033636 0.001968770 2 6 0.022766591 -0.005049554 0.002822182 3 6 0.000197040 0.011734554 -0.001309461 4 6 -0.003778025 0.006423168 -0.002760846 5 6 -0.000553974 -0.001907626 -0.002375959 6 6 0.007354959 -0.002461350 -0.003281657 7 1 0.001874145 -0.000232071 -0.000234714 8 1 -0.000350619 0.000558881 -0.000174417 9 1 -0.000258526 -0.000418041 -0.000103613 10 1 0.000625778 -0.000667386 -0.000733504 11 6 -0.003812451 0.000234514 -0.001678486 12 6 -0.001860966 -0.000389702 -0.002597926 13 6 0.002188111 -0.002514480 -0.000358663 14 6 0.002487081 -0.001253904 0.002541914 15 6 -0.000899451 0.004798463 0.002949083 16 6 -0.041180488 -0.004417473 0.005637887 17 1 0.000460366 0.000796202 -0.001626211 18 1 -0.000106491 0.000109310 -0.000254841 19 1 0.000379547 -0.000359580 0.000007511 20 1 0.000486055 -0.000010616 0.000281458 21 1 0.000052685 -0.000135898 0.000101211 22 1 0.000074618 -0.000321583 -0.000095549 23 1 -0.000347062 -0.000209647 -0.000098152 24 1 0.000953046 -0.001216089 0.000966540 25 1 0.001096091 -0.000261204 0.000365826 26 1 0.000242285 0.000147732 0.000017925 27 1 -0.000181025 -0.000343199 -0.000134957 28 1 -0.000715230 0.000665998 -0.000005143 29 1 -0.004021406 -0.000969253 0.000291257 30 1 -0.000795835 0.001703471 -0.000127465 ------------------------------------------------------------------- Cartesian Forces: Max 0.041180488 RMS 0.005807465 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 = 0.000001034 at pt 29 Maximum DWI gradient std dev = 0.001050195 at pt 71 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17537 NET REACTION COORDINATE UP TO THIS POINT = 2.98143 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.194118 -1.307887 -0.267977 2 6 0 -0.899218 -0.823531 -0.962138 3 6 0 -0.487099 0.556541 -0.569024 4 6 0 -1.276079 1.570431 0.154216 5 6 0 -2.710562 1.105858 0.439297 6 6 0 -2.749239 -0.376112 0.837536 7 1 0 -2.973317 -1.402081 -1.052867 8 1 0 -0.757243 1.784268 1.116738 9 1 0 -3.150912 1.727718 1.240530 10 1 0 -3.786945 -0.669597 1.081939 11 6 0 1.435647 -1.552363 0.496701 12 6 0 2.247498 -0.480494 1.275636 13 6 0 2.952421 0.586153 0.411617 14 6 0 2.005517 1.324139 -0.563405 15 6 0 0.840803 0.454408 -0.774076 16 6 0 0.884638 -1.046905 -0.836845 17 1 0 2.051207 -2.455760 0.348598 18 1 0 1.559538 0.034164 1.974992 19 1 0 3.441822 1.322192 1.074964 20 1 0 1.695234 2.303969 -0.150815 21 1 0 2.525541 1.544164 -1.516164 22 1 0 3.759716 0.102129 -0.169161 23 1 0 3.004026 -0.988226 1.901663 24 1 0 0.579514 -1.864623 1.128235 25 1 0 -2.053975 -2.320640 0.146993 26 1 0 -2.159311 -0.522817 1.762625 27 1 0 -3.337583 1.267419 -0.458433 28 1 0 -1.283845 2.529973 -0.400698 29 1 0 1.311507 -1.527477 -1.714932 30 1 0 -1.022809 -0.986682 -2.046061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547006 0.000000 3 C 2.545708 1.492976 0.000000 4 C 3.050533 2.668206 1.474292 0.000000 5 C 2.567706 2.994583 2.502448 1.534549 0.000000 6 C 1.548717 2.619464 2.822326 2.534986 1.535032 7 H 1.109989 2.155189 3.201809 3.629531 2.930077 8 H 3.680145 3.338037 2.102875 1.114166 2.175919 9 H 3.522207 4.053485 3.426665 2.172514 1.105709 10 H 2.183297 3.541315 3.888196 3.490393 2.173437 11 C 3.717485 2.847981 3.046342 4.150011 4.925493 12 C 4.774439 3.876483 3.457779 4.228412 5.272412 13 C 5.525947 4.325451 3.576707 4.349169 5.686847 14 C 4.965054 3.634412 2.608136 3.368161 4.826433 15 C 3.545781 2.167064 1.347518 2.566792 3.809049 16 C 3.141729 1.802148 2.127072 3.535725 4.380456 17 H 4.440784 3.617624 4.044624 5.226741 5.947082 18 H 4.574051 3.925283 3.306602 3.703520 4.662685 19 H 6.362753 5.253431 4.327279 4.813314 6.188918 20 H 5.309076 4.143751 2.826832 3.075682 4.603774 21 H 5.653966 4.200225 3.308848 4.152489 5.606488 22 H 6.119318 4.815737 4.289735 5.255446 6.575880 23 H 5.641828 4.843944 4.547368 5.283899 6.259410 24 H 3.154742 2.764088 3.143308 4.023871 4.485866 25 H 1.103408 2.192025 3.353498 3.968073 3.501062 26 H 2.177359 3.017051 3.065598 2.783661 2.169713 27 H 2.824179 3.251371 2.939870 2.171855 1.106877 28 H 3.946565 3.421862 2.134847 1.108472 2.183854 29 H 3.798855 2.439168 2.981815 4.448184 5.268035 30 H 2.153304 1.103078 2.202308 3.382926 3.661180 6 7 8 9 10 6 C 0.000000 7 H 2.162509 0.000000 8 H 2.951821 4.446458 0.000000 9 H 2.179413 3.884179 2.397535 0.000000 10 H 1.105757 2.399150 3.898943 2.485318 0.000000 11 C 4.360390 4.675757 4.040583 5.687594 5.328906 12 C 5.016992 5.790350 3.766014 5.832689 6.040511 13 C 5.797956 6.419670 3.961601 6.264259 6.888054 14 C 5.240343 5.697423 3.266104 5.477756 6.343087 15 C 4.021873 4.251093 2.810241 4.649058 5.111187 16 C 4.056918 3.880288 3.811535 5.319745 5.064364 17 H 5.254358 5.321671 5.143468 6.734914 6.149162 18 H 4.475231 5.637154 3.027695 5.059238 5.466050 19 H 6.424161 7.287204 4.224619 6.607269 7.498156 20 H 5.283276 6.028588 2.809167 5.074744 6.357363 21 H 6.086925 6.255592 4.215031 6.313095 7.176235 22 H 6.603685 6.955381 4.988592 7.237855 7.688492 23 H 5.882781 6.680506 4.738140 6.759934 6.847683 24 H 3.657974 4.194492 3.886059 5.180116 4.527273 25 H 2.177483 1.768786 4.412730 4.334546 2.569679 26 H 1.106945 3.059854 2.775898 2.514112 1.770330 27 H 2.174138 2.759035 3.066994 1.770083 2.515294 28 H 3.482231 4.329052 1.770875 2.612122 4.324462 29 H 4.932585 4.337484 4.823457 6.264521 5.878151 30 H 3.415917 2.227885 4.213310 4.764291 4.186332 11 12 13 14 15 11 C 0.000000 12 C 1.553945 0.000000 13 C 2.623183 1.543108 0.000000 14 C 3.118146 2.587919 1.546582 0.000000 15 C 2.448641 2.655965 2.425315 1.468799 0.000000 16 C 1.528869 2.576972 2.915692 2.636852 1.503264 17 H 1.103166 2.190800 3.173230 3.888633 3.345825 18 H 2.172041 1.107818 2.165400 2.882081 2.872379 19 H 3.552772 2.171717 1.105123 2.178814 3.307159 20 H 3.918923 3.176947 2.201759 1.107508 2.130583 21 H 3.850710 3.459869 2.194618 1.107513 2.139299 22 H 2.929508 2.171104 1.106033 2.173926 3.001679 23 H 2.179904 1.105457 2.168310 3.524288 3.730992 24 H 1.108740 2.172489 3.485761 3.881151 3.010808 25 H 3.590265 4.812758 5.795125 5.501686 4.114486 26 H 3.947942 4.433838 5.402300 5.115413 4.048519 27 H 5.625582 6.103714 6.386334 5.344432 4.268434 28 H 4.986625 4.933902 4.731199 3.507194 2.993579 29 H 2.215254 3.303899 3.417929 3.152678 2.243800 30 H 3.581848 4.688795 4.931170 4.087654 2.677262 16 17 18 19 20 16 C 0.000000 17 H 2.179685 0.000000 18 H 3.087171 3.014402 0.000000 19 H 3.975779 4.090762 2.451950 0.000000 20 H 3.515119 4.799078 3.112793 2.348828 0.000000 21 H 3.141285 4.438661 3.924465 2.757315 1.769433 22 H 3.167358 3.119274 3.072914 1.771287 3.018365 23 H 3.463332 2.339558 1.771216 2.492614 4.094404 24 H 2.150187 1.767246 2.298442 4.283857 4.500884 25 H 3.350490 4.112350 4.684459 6.658464 5.960894 26 H 4.037021 4.843987 3.766320 5.937140 5.148736 27 H 4.829746 6.599425 5.605735 6.950873 5.147651 28 H 4.205544 6.044960 4.467414 5.095905 2.998071 29 H 1.088211 2.380551 4.014447 4.521325 4.156163 30 H 2.259244 4.164391 4.886666 5.916470 4.669914 21 22 23 24 25 21 H 0.000000 22 H 2.327460 0.000000 23 H 4.280593 2.459319 0.000000 24 H 4.732831 3.957908 2.691565 0.000000 25 H 6.218903 6.306248 5.517026 2.847113 0.000000 26 H 6.080354 6.257575 5.186134 3.115134 2.419407 27 H 5.964193 7.198141 7.132600 5.260309 3.858543 28 H 4.089927 5.602281 6.005367 5.012207 4.941812 29 H 3.308831 3.322462 4.029289 2.955179 3.927129 30 H 4.390530 5.251743 5.639142 3.662564 2.766267 26 27 28 29 30 26 H 0.000000 27 H 3.086481 0.000000 28 H 3.842647 2.411476 0.000000 29 H 5.014910 5.568148 4.992591 0.000000 30 H 4.001612 3.599960 3.891300 2.418912 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): 1.7087487 0.6883943 0.6076046 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 417.7629436079 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\TS IRC.chk" B after Tr= -0.000020 -0.000074 -0.000090 Rot= 1.000000 -0.000039 -0.000021 -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) = 0.489099051803E-01 A.U. after 13 cycles NFock= 12 Conv=0.62D-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=8.30D-03 Max=6.43D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.87D-04 Max=1.22D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.65D-04 Max=2.88D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.76D-05 Max=7.13D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=8.13D-06 Max=1.38D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.57D-06 Max=2.10D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=2.99D-07 Max=3.51D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 44 RMS=4.07D-08 Max=3.36D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=5.31D-09 Max=4.75D-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 0.017501813 -0.003982760 0.002048062 2 6 0.020839399 -0.004016271 0.003108465 3 6 0.000033028 0.011518331 -0.001261269 4 6 -0.003890653 0.006567705 -0.002728233 5 6 -0.000629978 -0.002003121 -0.002435626 6 6 0.007495384 -0.002558562 -0.003263658 7 1 0.001835951 -0.000315181 -0.000195171 8 1 -0.000369281 0.000599784 -0.000177985 9 1 -0.000279909 -0.000436856 -0.000110356 10 1 0.000644519 -0.000684048 -0.000723372 11 6 -0.004250901 0.000071989 -0.001720690 12 6 -0.002095606 -0.000521845 -0.002700107 13 6 0.002191640 -0.002674167 -0.000419315 14 6 0.002507173 -0.001372603 0.002311567 15 6 -0.000918864 0.004448435 0.002809673 16 6 -0.038713052 -0.003994829 0.005760268 17 1 0.000413354 0.000795905 -0.001649000 18 1 -0.000121150 0.000108333 -0.000268464 19 1 0.000375129 -0.000376220 0.000006765 20 1 0.000476968 -0.000029390 0.000269651 21 1 0.000066209 -0.000138663 0.000093378 22 1 0.000076757 -0.000337211 -0.000094223 23 1 -0.000374811 -0.000235361 -0.000112090 24 1 0.000928992 -0.001234325 0.000924717 25 1 0.001185302 -0.000249018 0.000378174 26 1 0.000263095 0.000149093 0.000013204 27 1 -0.000184839 -0.000363827 -0.000143221 28 1 -0.000734388 0.000658815 -0.000030835 29 1 -0.003667174 -0.000882859 0.000343995 30 1 -0.000604110 0.001488726 -0.000034306 ------------------------------------------------------------------- Cartesian Forces: Max 0.038713052 RMS 0.005516113 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 = 0.000001050 at pt 29 Maximum DWI gradient std dev = 0.001081990 at pt 36 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17537 NET REACTION COORDINATE UP TO THIS POINT = 3.15680 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.185511 -1.309852 -0.266934 2 6 0 -0.889409 -0.825251 -0.960536 3 6 0 -0.487119 0.562187 -0.569636 4 6 0 -1.278032 1.573718 0.152869 5 6 0 -2.710893 1.104841 0.438075 6 6 0 -2.745498 -0.377401 0.835932 7 1 0 -2.962666 -1.404220 -1.053878 8 1 0 -0.759474 1.787930 1.115674 9 1 0 -3.152630 1.725090 1.239858 10 1 0 -3.783105 -0.673674 1.077729 11 6 0 1.433453 -1.552365 0.495848 12 6 0 2.246401 -0.480787 1.274281 13 6 0 2.953504 0.584784 0.411392 14 6 0 2.006761 1.323429 -0.562318 15 6 0 0.840341 0.456527 -0.772716 16 6 0 0.866155 -1.048770 -0.833977 17 1 0 2.053562 -2.451182 0.338865 18 1 0 1.558774 0.034800 1.973371 19 1 0 3.444019 1.319921 1.075001 20 1 0 1.698024 2.303743 -0.149263 21 1 0 2.525964 1.543330 -1.515641 22 1 0 3.760172 0.100088 -0.169713 23 1 0 3.001736 -0.989685 1.900972 24 1 0 0.584800 -1.871960 1.133596 25 1 0 -2.046723 -2.322072 0.149278 26 1 0 -2.157686 -0.521933 1.762698 27 1 0 -3.338684 1.265207 -0.459306 28 1 0 -1.288235 2.533839 -0.400965 29 1 0 1.290912 -1.532413 -1.712766 30 1 0 -1.025915 -0.978497 -2.046198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547837 0.000000 3 C 2.545720 1.496538 0.000000 4 C 3.052004 2.673154 1.473348 0.000000 5 C 2.569787 2.999862 2.501025 1.534366 0.000000 6 C 1.548988 2.621628 2.821121 2.535133 1.535099 7 H 1.110025 2.154603 3.198372 3.627995 2.929966 8 H 3.679869 3.340097 2.101640 1.114352 2.175727 9 H 3.523721 4.058096 3.425136 2.172228 1.105756 10 H 2.182923 3.542736 3.886475 3.490205 2.172996 11 C 3.706420 2.836449 3.048801 4.152371 4.923381 12 C 4.764927 3.866054 3.458317 4.230861 5.271454 13 C 5.518989 4.317217 3.577822 4.353242 5.688283 14 C 4.959492 3.628113 2.607486 3.371054 4.827508 15 C 3.540012 2.161080 1.347054 2.567553 3.807570 16 C 3.114861 1.774256 2.120474 3.528293 4.364794 17 H 4.431632 3.604605 4.044852 5.228187 5.946022 18 H 4.565821 3.916772 3.306161 3.705396 4.661778 19 H 6.356736 5.246311 4.328145 4.817936 6.191516 20 H 5.306011 4.140480 2.825700 3.079144 4.606613 21 H 5.647823 4.193220 3.306998 4.153943 5.606599 22 H 6.111344 4.806273 4.291032 5.259196 6.576748 23 H 5.631150 4.832834 4.548002 5.286144 6.257894 24 H 3.154691 2.766638 3.158335 4.037904 4.495185 25 H 1.103215 2.193521 3.356807 3.970904 3.502607 26 H 2.177383 3.019360 3.066903 2.785156 2.169575 27 H 2.828028 3.258864 2.939019 2.171687 1.106857 28 H 3.949307 3.428654 2.134865 1.108453 2.184029 29 H 3.771668 2.412412 2.975818 4.441635 5.253158 30 H 2.149474 1.104889 2.200964 3.378352 3.653910 6 7 8 9 10 6 C 0.000000 7 H 2.161689 0.000000 8 H 2.951476 4.444191 0.000000 9 H 2.179308 3.884571 2.397199 0.000000 10 H 1.105835 2.398034 3.899139 2.485529 0.000000 11 C 4.354289 4.663632 4.043598 5.685721 5.321951 12 C 5.012175 5.779916 3.769287 5.832377 6.035792 13 C 5.795227 6.411257 3.966078 6.266699 6.885465 14 C 5.237547 5.690071 3.268559 5.479826 6.340405 15 C 4.017640 4.243147 2.810349 4.647959 5.106639 16 C 4.035266 3.851567 3.806662 5.305254 5.040926 17 H 5.251535 5.310217 5.146521 6.734796 6.145905 18 H 4.471067 5.628360 3.030410 5.058898 5.462581 19 H 6.422475 7.280019 4.229662 6.611136 7.497050 20 H 5.282427 6.024064 2.811659 5.078714 6.357146 21 H 6.083373 6.247106 4.216367 6.314447 7.172520 22 H 6.600232 6.945592 4.992818 7.239776 7.684781 23 H 5.877066 6.669113 4.741154 6.758942 6.841905 24 H 3.662403 4.193846 3.898999 5.188298 4.529637 25 H 2.177504 1.768894 4.413960 4.334964 2.567929 26 H 1.106936 3.059334 2.776528 2.512446 1.770366 27 H 2.174321 2.760570 3.066941 1.770104 2.513812 28 H 3.482650 4.328779 1.770921 2.611962 4.324241 29 H 4.911468 4.306216 4.819630 6.250950 5.854054 30 H 3.409538 2.217418 4.209696 4.757148 4.177791 11 12 13 14 15 11 C 0.000000 12 C 1.554066 0.000000 13 C 2.623946 1.542729 0.000000 14 C 3.117465 2.585675 1.545971 0.000000 15 C 2.448813 2.654385 2.425700 1.468442 0.000000 16 C 1.530970 2.583106 2.928561 2.646150 1.506765 17 H 1.103200 2.189668 3.167372 3.880980 3.341002 18 H 2.172066 1.107876 2.165070 2.879404 2.869668 19 H 3.553564 2.171762 1.105174 2.178654 3.307363 20 H 3.918640 3.175029 2.201224 1.107678 2.129911 21 H 3.850064 3.458160 2.194324 1.107589 2.138786 22 H 2.930391 2.171183 1.106041 2.173741 3.002678 23 H 2.179563 1.105554 2.167978 3.522537 3.729849 24 H 1.108637 2.171651 3.488255 3.886979 3.020129 25 H 3.581087 4.804880 5.789713 5.497888 4.111669 26 H 3.944994 4.431279 5.401399 5.114067 4.046465 27 H 5.623551 6.103032 6.388483 5.346755 4.268072 28 H 4.990884 4.938428 4.738257 3.513990 2.997375 29 H 2.213299 3.307767 3.429108 3.160981 2.245571 30 H 3.583269 4.688427 4.931467 4.086305 2.676557 16 17 18 19 20 16 C 0.000000 17 H 2.179966 0.000000 18 H 3.087887 3.016046 0.000000 19 H 3.987515 4.086133 2.452091 0.000000 20 H 3.521390 4.793119 3.110156 2.348453 0.000000 21 H 3.152557 4.429275 3.922285 2.757565 1.769379 22 H 3.183781 3.111294 3.072982 1.771231 3.018107 23 H 3.470468 2.339912 1.771144 2.492413 4.092652 24 H 2.151312 1.767585 2.299909 4.285635 4.507937 25 H 3.327603 4.106696 4.677795 6.653519 5.959062 26 H 4.020434 4.846020 3.763830 5.936704 5.148451 27 H 4.814098 6.597344 5.605080 6.954291 5.152001 28 H 4.202854 6.046932 4.470808 5.103558 3.005668 29 H 1.089311 2.373807 4.014413 4.532474 4.162496 30 H 2.248187 4.164193 4.885112 5.916495 4.668116 21 22 23 24 25 21 H 0.000000 22 H 2.327604 0.000000 23 H 4.279693 2.459790 0.000000 24 H 4.738225 3.958607 2.684930 0.000000 25 H 6.214721 6.299892 5.507324 2.845417 0.000000 26 H 6.078602 6.256370 5.182427 3.120829 2.419904 27 H 5.965509 7.199662 7.131366 5.269999 3.861102 28 H 4.095330 5.609192 6.009824 5.027345 4.945497 29 H 3.320302 3.338161 4.034919 2.952230 3.902637 30 H 4.388274 5.252730 5.639348 3.674748 2.768999 26 27 28 29 30 26 H 0.000000 27 H 3.086410 0.000000 28 H 3.843843 2.411882 0.000000 29 H 4.999275 5.552567 4.990714 0.000000 30 H 3.999630 3.591842 3.887429 2.405346 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): 1.7082700 0.6898959 0.6083275 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 417.8904646099 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\TS IRC.chk" B after Tr= 0.000005 -0.000098 -0.000092 Rot= 1.000000 -0.000037 -0.000020 -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) = 0.461783917634E-01 A.U. after 13 cycles NFock= 12 Conv=0.50D-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=8.28D-03 Max=6.53D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.88D-04 Max=1.24D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.62D-04 Max=2.87D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.58D-05 Max=6.87D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=7.68D-06 Max=1.31D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.48D-06 Max=1.93D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=2.78D-07 Max=2.95D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 44 RMS=3.80D-08 Max=3.23D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=5.02D-09 Max=4.07D-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 0.017169896 -0.003930890 0.002148082 2 6 0.018508031 -0.002898924 0.003293176 3 6 -0.000108324 0.011218638 -0.001208383 4 6 -0.003981587 0.006678752 -0.002695949 5 6 -0.000703511 -0.002097883 -0.002487012 6 6 0.007573151 -0.002637995 -0.003194654 7 1 0.001769744 -0.000409168 -0.000143333 8 1 -0.000386603 0.000639630 -0.000182269 9 1 -0.000300470 -0.000453121 -0.000118316 10 1 0.000658615 -0.000694069 -0.000700958 11 6 -0.004591751 -0.000109066 -0.001712050 12 6 -0.002323954 -0.000662142 -0.002756445 13 6 0.002169130 -0.002841360 -0.000484831 14 6 0.002506828 -0.001484028 0.002070309 15 6 -0.000945337 0.004084036 0.002670028 16 6 -0.035601126 -0.003535353 0.005814896 17 1 0.000361106 0.000781362 -0.001639927 18 1 -0.000136802 0.000106906 -0.000280040 19 1 0.000367790 -0.000392836 0.000005370 20 1 0.000468095 -0.000046764 0.000255232 21 1 0.000077079 -0.000143895 0.000083375 22 1 0.000077077 -0.000353486 -0.000092439 23 1 -0.000400242 -0.000257378 -0.000121075 24 1 0.000889313 -0.001236289 0.000864665 25 1 0.001268445 -0.000234571 0.000395588 26 1 0.000284781 0.000150312 0.000008570 27 1 -0.000187028 -0.000385192 -0.000151862 28 1 -0.000751398 0.000647333 -0.000058703 29 1 -0.003289354 -0.000794376 0.000382681 30 1 -0.000441596 0.001291818 0.000036272 ------------------------------------------------------------------- Cartesian Forces: Max 0.035601126 RMS 0.005151949 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 = 0.000001055 at pt 29 Maximum DWI gradient std dev = 0.001179140 at pt 36 Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17536 NET REACTION COORDINATE UP TO THIS POINT = 3.33216 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.176471 -1.311943 -0.265750 2 6 0 -0.880179 -0.826485 -0.958746 3 6 0 -0.487212 0.568088 -0.570266 4 6 0 -1.280180 1.577312 0.151435 5 6 0 -2.711289 1.103693 0.436733 6 6 0 -2.741443 -0.378829 0.834255 7 1 0 -2.951704 -1.407164 -1.054593 8 1 0 -0.761985 1.792128 1.114496 9 1 0 -3.154610 1.722164 1.239079 10 1 0 -3.778896 -0.678109 1.073380 11 6 0 1.430938 -1.552469 0.494947 12 6 0 2.245100 -0.481181 1.272804 13 6 0 2.954651 0.583217 0.411114 14 6 0 2.008097 1.322607 -0.561277 15 6 0 0.839828 0.458613 -0.771325 16 6 0 0.848056 -1.050522 -0.830879 17 1 0 2.055764 -2.446403 0.328544 18 1 0 1.557847 0.035476 1.971557 19 1 0 3.446331 1.317367 1.075030 20 1 0 1.700977 2.303396 -0.147691 21 1 0 2.526482 1.542389 -1.515149 22 1 0 3.760658 0.097781 -0.170295 23 1 0 2.999115 -0.991383 1.900192 24 1 0 0.590183 -1.879826 1.138943 25 1 0 -2.038397 -2.323516 0.151872 26 1 0 -2.155792 -0.520972 1.762749 27 1 0 -3.339880 1.262683 -0.460305 28 1 0 -1.293068 2.537919 -0.401439 29 1 0 1.271181 -1.537158 -1.710230 30 1 0 -1.028326 -0.970853 -2.045935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547995 0.000000 3 C 2.545751 1.500058 0.000000 4 C 3.053715 2.677824 1.472475 0.000000 5 C 2.571928 3.004316 2.499488 1.534204 0.000000 6 C 1.549163 2.622891 2.819733 2.535354 1.535189 7 H 1.110102 2.153507 3.195296 3.627064 2.930232 8 H 3.679825 3.342071 2.100523 1.114522 2.175567 9 H 3.525206 4.061907 3.423542 2.171967 1.105803 10 H 2.182379 3.543178 3.884555 3.490055 2.172539 11 C 3.694579 2.825161 3.051351 4.154960 4.921039 12 C 4.754746 3.855700 3.458815 4.233493 5.270354 13 C 5.511642 4.309257 3.579072 4.357689 5.689853 14 C 4.953666 3.621977 2.606903 3.374255 4.828722 15 C 3.533913 2.155233 1.346642 2.568542 3.806043 16 C 3.087957 1.747380 2.114417 3.521341 4.349301 17 H 4.421764 3.591797 4.044965 5.229739 5.944719 18 H 4.556996 3.908148 3.305572 3.707358 4.660719 19 H 6.350345 5.239374 4.329108 4.822915 6.194301 20 H 5.302756 4.137189 2.824541 3.082851 4.609656 21 H 5.641452 4.186464 3.305210 4.155646 5.606829 22 H 6.102945 4.797217 4.292501 5.263323 6.577723 23 H 5.619676 4.821788 4.548581 5.288546 6.256179 24 H 3.154367 2.769800 3.174029 4.052806 4.504909 25 H 1.103065 2.194548 3.359916 3.973833 3.504239 26 H 2.177355 3.021103 3.068090 2.786723 2.169432 27 H 2.831974 3.265456 2.938073 2.171539 1.106835 28 H 3.952247 3.435154 2.134980 1.108423 2.184236 29 H 3.744803 2.387076 2.970442 4.435669 5.238665 30 H 2.145609 1.106694 2.199715 3.374168 3.646882 6 7 8 9 10 6 C 0.000000 7 H 2.160887 0.000000 8 H 2.951245 4.442442 0.000000 9 H 2.179165 3.885203 2.396888 0.000000 10 H 1.105919 2.396672 3.899425 2.485659 0.000000 11 C 4.347565 4.650778 4.047108 5.683679 5.314269 12 C 5.006837 5.768969 3.773004 5.832045 6.030512 13 C 5.792242 6.402729 3.971095 6.269434 6.882601 14 C 5.234551 5.682837 3.271394 5.482196 6.337527 15 C 4.013066 4.235219 2.810763 4.646916 5.101733 16 C 4.013521 3.823011 3.802286 5.290922 5.017328 17 H 5.248219 5.297907 5.150007 6.734540 6.142060 18 H 4.466431 5.619150 3.033480 5.058528 5.458640 19 H 6.420561 7.272773 4.235196 6.615377 7.495721 20 H 5.281443 6.019814 2.814372 5.083078 6.356838 21 H 6.079622 6.238789 4.217987 6.316082 7.168604 22 H 6.596484 6.935607 4.997579 7.241954 7.680729 23 H 5.870729 6.657017 4.744589 6.757866 6.835436 24 H 3.666819 4.192848 3.913081 5.196907 4.531807 25 H 2.177551 1.769007 4.415246 4.335375 2.566296 26 H 1.106930 3.058796 2.777295 2.510683 1.770420 27 H 2.174529 2.762598 3.066897 1.770128 2.512290 28 H 3.483124 4.329130 1.770964 2.611914 4.324034 29 H 4.890530 4.275455 4.816325 6.237727 5.830071 30 H 3.403052 2.207376 4.206344 4.750236 4.169108 11 12 13 14 15 11 C 0.000000 12 C 1.554214 0.000000 13 C 2.624859 1.542373 0.000000 14 C 3.116855 2.583345 1.545382 0.000000 15 C 2.448940 2.652633 2.426141 1.468148 0.000000 16 C 1.532814 2.588700 2.940985 2.655206 1.510332 17 H 1.103275 2.188510 3.161236 3.872917 3.335765 18 H 2.172107 1.107928 2.164732 2.876574 2.866704 19 H 3.554472 2.171830 1.105220 2.178542 3.307619 20 H 3.918367 3.172971 2.200677 1.107847 2.129254 21 H 3.849526 3.456398 2.194043 1.107654 2.138374 22 H 2.931462 2.171324 1.106043 2.173599 3.003778 23 H 2.179154 1.105649 2.167648 3.520724 3.728540 24 H 1.108495 2.170917 3.490993 3.893174 3.029809 25 H 3.570504 4.795731 5.783324 5.493351 4.108128 26 H 3.941566 4.428260 5.400258 5.112520 4.044114 27 H 5.621236 6.102192 6.390788 5.349266 4.267696 28 H 4.995497 4.943348 4.745968 3.521395 3.001596 29 H 2.211009 3.310906 3.439500 3.168815 2.247378 30 H 3.583621 4.687124 4.931159 4.084609 2.675445 16 17 18 19 20 16 C 0.000000 17 H 2.179748 0.000000 18 H 3.088178 3.017803 0.000000 19 H 3.998803 4.081285 2.452219 0.000000 20 H 3.527462 4.786780 3.107275 2.348098 0.000000 21 H 3.163625 4.419416 3.919969 2.757859 1.769330 22 H 3.199722 3.102963 3.073074 1.771165 3.017869 23 H 3.476968 2.340315 1.771097 2.492233 4.090790 24 H 2.152776 1.767961 2.301739 4.287624 4.515378 25 H 3.304229 4.099813 4.670018 6.647594 5.956590 26 H 4.003803 4.847828 3.760898 5.936012 5.147961 27 H 4.798652 6.594891 5.604260 6.957939 5.156651 28 H 4.200683 6.049051 4.474489 5.111909 3.013916 29 H 1.090461 2.366198 4.013839 4.542826 4.168466 30 H 2.236855 4.162573 4.882749 5.915990 4.666169 21 22 23 24 25 21 H 0.000000 22 H 2.327813 0.000000 23 H 4.278777 2.460314 0.000000 24 H 4.743945 3.959413 2.678019 0.000000 25 H 6.209855 6.292497 5.496156 2.842640 0.000000 26 H 6.076657 6.254910 5.178151 3.126659 2.420304 27 H 5.967004 7.201302 7.129911 5.279996 3.863864 28 H 4.101266 5.616747 6.014675 5.043400 4.949264 29 H 3.331283 3.352897 4.039650 2.949401 3.878027 30 H 4.385747 5.253035 5.638495 3.686361 2.771335 26 27 28 29 30 26 H 0.000000 27 H 3.086335 0.000000 28 H 3.845104 2.412288 0.000000 29 H 4.983810 5.537446 4.989444 0.000000 30 H 3.997456 3.584158 3.884062 2.391889 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): 1.7078675 0.6914430 0.6090588 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 418.0241149494 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\TS IRC.chk" B after Tr= 0.000030 -0.000126 -0.000095 Rot= 1.000000 -0.000034 -0.000019 -0.000016 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) = 0.436444770613E-01 A.U. after 13 cycles NFock= 12 Conv=0.42D-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=8.26D-03 Max=6.68D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.89D-04 Max=1.25D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.59D-04 Max=2.83D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.44D-05 Max=6.60D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=7.29D-06 Max=1.24D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.40D-06 Max=1.79D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=2.61D-07 Max=2.65D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 43 RMS=3.59D-08 Max=3.15D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.89D-09 Max=3.98D-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 0.016605093 -0.003884057 0.002272067 2 6 0.015828211 -0.001706311 0.003351797 3 6 -0.000229395 0.010828550 -0.001148874 4 6 -0.004048271 0.006750084 -0.002668505 5 6 -0.000773046 -0.002190802 -0.002529743 6 6 0.007577682 -0.002695408 -0.003065751 7 1 0.001673536 -0.000514701 -0.000078012 8 1 -0.000402130 0.000677948 -0.000187765 9 1 -0.000319759 -0.000466029 -0.000127866 10 1 0.000667110 -0.000696027 -0.000664112 11 6 -0.004812029 -0.000311081 -0.001648386 12 6 -0.002537262 -0.000809047 -0.002756233 13 6 0.002118059 -0.003016466 -0.000553252 14 6 0.002485832 -0.001583825 0.001822106 15 6 -0.000972370 0.003709857 0.002533723 16 6 -0.031892793 -0.003033121 0.005783469 17 1 0.000305042 0.000750417 -0.001594610 18 1 -0.000153518 0.000104898 -0.000289236 19 1 0.000357743 -0.000409344 0.000003096 20 1 0.000459789 -0.000062177 0.000238238 21 1 0.000085218 -0.000151639 0.000071348 22 1 0.000074966 -0.000370749 -0.000090371 23 1 -0.000422397 -0.000274175 -0.000123358 24 1 0.000832901 -0.001219536 0.000786623 25 1 0.001344052 -0.000217500 0.000418988 26 1 0.000307354 0.000151667 0.000004262 27 1 -0.000187349 -0.000407409 -0.000160955 28 1 -0.000765845 0.000630984 -0.000089168 29 1 -0.002894559 -0.000703125 0.000405628 30 1 -0.000311862 0.001118125 0.000084850 ------------------------------------------------------------------- Cartesian Forces: Max 0.031892793 RMS 0.004723533 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 = 0.000001032 at pt 29 Maximum DWI gradient std dev = 0.001339296 at pt 36 Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17535 NET REACTION COORDINATE UP TO THIS POINT = 3.50751 # 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 -2.166961 -1.314213 -0.264371 2 6 0 -0.871704 -0.827121 -0.956792 3 6 0 -0.487380 0.574304 -0.570920 4 6 0 -1.282568 1.581282 0.149874 5 6 0 -2.711762 1.102381 0.435238 6 6 0 -2.737017 -0.380420 0.832512 7 1 0 -2.940462 -1.411174 -1.054871 8 1 0 -0.764839 1.796995 1.113160 9 1 0 -3.156913 1.718881 1.238151 10 1 0 -3.774243 -0.682956 1.068925 11 6 0 1.428090 -1.552708 0.494013 12 6 0 2.243555 -0.481699 1.271204 13 6 0 2.955871 0.581393 0.410768 14 6 0 2.009544 1.321651 -0.560282 15 6 0 0.839253 0.460678 -0.769876 16 6 0 0.830531 -1.052132 -0.827532 17 1 0 2.057790 -2.441454 0.317674 18 1 0 1.556709 0.036200 1.969512 19 1 0 3.448790 1.314452 1.075042 20 1 0 1.704161 2.302917 -0.146094 21 1 0 2.527097 1.541294 -1.514699 22 1 0 3.761166 0.095125 -0.170919 23 1 0 2.996101 -0.993341 1.899350 24 1 0 0.595620 -1.888271 1.144212 25 1 0 -2.028765 -2.324971 0.154905 26 1 0 -2.153552 -0.519907 1.762779 27 1 0 -3.341188 1.259756 -0.461468 28 1 0 -1.298460 2.542263 -0.402184 29 1 0 1.252341 -1.541709 -1.707345 30 1 0 -1.030180 -0.963585 -2.045352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547384 0.000000 3 C 2.545871 1.503527 0.000000 4 C 3.055756 2.682149 1.471690 0.000000 5 C 2.574138 3.007747 2.497819 1.534072 0.000000 6 C 1.549220 2.623079 2.818153 2.535684 1.535306 7 H 1.110223 2.151859 3.192796 3.626957 2.930988 8 H 3.680102 3.343966 2.099544 1.114673 2.175448 9 H 3.526647 4.064736 3.421872 2.171740 1.105849 10 H 2.181633 3.542464 3.882430 3.489968 2.172062 11 C 3.681904 2.814314 3.054060 4.157883 4.918468 12 C 4.743809 3.845533 3.459273 4.236368 5.269091 13 C 5.503866 4.301681 3.580466 4.362591 5.691581 14 C 4.947579 3.616080 2.606390 3.377829 4.830101 15 C 3.527477 2.149590 1.346272 2.569789 3.804443 16 C 3.061176 1.721901 2.109036 3.515022 4.334093 17 H 4.411119 3.579423 4.045032 5.231496 5.943166 18 H 4.547480 3.899458 3.304792 3.709428 4.659462 19 H 6.343545 5.232719 4.330178 4.828341 6.197316 20 H 5.299359 4.133938 2.823372 3.086892 4.612983 21 H 5.634840 4.180012 3.303462 4.157637 5.607187 22 H 6.094067 4.788697 4.294153 5.267904 6.578814 23 H 5.607304 4.810934 4.549108 5.291158 6.254229 24 H 3.153649 2.773679 3.190429 4.068672 4.515022 25 H 1.102961 2.195044 3.362809 3.976889 3.505969 26 H 2.177255 3.022182 3.069134 2.788382 2.169282 27 H 2.836014 3.270895 2.937014 2.171414 1.106809 28 H 3.955464 3.441287 2.135225 1.108380 2.184481 29 H 3.718273 2.363373 2.965737 4.430360 5.224556 30 H 2.141753 1.108468 2.198564 3.370321 3.639954 6 7 8 9 10 6 C 0.000000 7 H 2.160106 0.000000 8 H 2.951167 4.441401 0.000000 9 H 2.178973 3.886135 2.396610 0.000000 10 H 1.106010 2.394996 3.899824 2.485669 0.000000 11 C 4.340156 4.637168 4.051270 5.681486 5.305777 12 C 5.000880 5.757481 3.777283 5.831698 6.024560 13 C 5.788948 6.394151 3.976774 6.272525 6.879403 14 C 5.231325 5.675872 3.274686 5.484928 6.334427 15 C 4.008091 4.227446 2.811526 4.645922 5.096414 16 C 3.991784 3.794863 3.798555 5.276862 4.993675 17 H 5.244339 5.284684 5.154075 6.734151 6.137533 18 H 4.461213 5.609487 3.036993 5.058116 5.454109 19 H 6.418381 7.265543 4.241341 6.620082 7.494123 20 H 5.280343 6.016051 2.817382 5.087954 6.356463 21 H 6.075630 6.230788 4.219938 6.318045 7.164446 22 H 6.592374 6.925470 5.002994 7.244438 7.676263 23 H 5.863655 6.644155 4.748551 6.756694 6.828141 24 H 3.671136 4.191356 3.928485 5.205946 4.533670 25 H 2.177625 1.769117 4.416601 4.335767 2.564828 26 H 1.106926 3.058225 2.778230 2.508812 1.770497 27 H 2.174761 2.765245 3.066864 1.770158 2.510731 28 H 3.483676 4.330339 1.771001 2.611993 4.323852 29 H 4.869747 4.245275 4.813648 6.224862 5.806176 30 H 3.396391 2.197855 4.203262 4.743418 4.160212 11 12 13 14 15 11 C 0.000000 12 C 1.554371 0.000000 13 C 2.625915 1.542047 0.000000 14 C 3.116339 2.580926 1.544815 0.000000 15 C 2.449055 2.650689 2.426637 1.467919 0.000000 16 C 1.534319 2.593593 2.952772 2.663896 1.513934 17 H 1.103398 2.187320 3.154809 3.864466 3.330161 18 H 2.172158 1.107976 2.164387 2.873553 2.863420 19 H 3.555479 2.171918 1.105262 2.178478 3.307921 20 H 3.918136 3.170768 2.200117 1.108013 2.128618 21 H 3.849102 3.454585 2.193782 1.107707 2.138062 22 H 2.932700 2.171541 1.106037 2.173511 3.004989 23 H 2.178651 1.105744 2.167321 3.518846 3.727055 24 H 1.108317 2.170313 3.493989 3.899754 3.039844 25 H 3.558263 4.785029 5.775726 5.487923 4.103729 26 H 3.937589 4.424665 5.398796 5.110707 4.041383 27 H 5.618622 6.101162 6.393272 5.352003 4.267286 28 H 5.000603 4.948782 4.754496 3.529558 3.006328 29 H 2.208390 3.313289 3.449055 3.176152 2.249232 30 H 3.583090 4.684987 4.930323 4.082604 2.673975 16 17 18 19 20 16 C 0.000000 17 H 2.178962 0.000000 18 H 3.087922 3.019673 0.000000 19 H 4.009463 4.076189 2.452340 0.000000 20 H 3.533262 4.780083 3.104116 2.347758 0.000000 21 H 3.174334 4.409096 3.917485 2.758212 1.769286 22 H 3.214959 3.094260 3.073198 1.771089 3.017653 23 H 3.482677 2.340761 1.771080 2.492051 4.088797 24 H 2.154551 1.768366 2.303997 4.289848 4.523252 25 H 3.280378 4.091454 4.660854 6.640457 5.953376 26 H 3.987196 4.849338 3.757398 5.934989 5.147240 27 H 4.783521 6.592040 5.603227 6.961872 5.161705 28 H 4.199190 6.051450 4.478536 5.121142 3.023012 29 H 1.091640 2.357751 4.012694 4.552331 4.174062 30 H 2.225572 4.159753 4.879621 5.915022 4.664101 21 22 23 24 25 21 H 0.000000 22 H 2.328106 0.000000 23 H 4.277858 2.460914 0.000000 24 H 4.749982 3.960317 2.670850 0.000000 25 H 6.204149 6.283815 5.483211 2.838456 0.000000 26 H 6.074446 6.253107 5.173173 3.132570 2.420555 27 H 5.968696 7.203070 7.128194 5.290250 3.866864 28 H 4.107860 5.625103 6.020034 5.060485 4.953147 29 H 3.341710 3.366606 4.043471 2.946653 3.853198 30 H 4.382948 5.252748 5.636710 3.697511 2.773388 26 27 28 29 30 26 H 0.000000 27 H 3.086253 0.000000 28 H 3.846445 2.412691 0.000000 29 H 4.968496 5.522764 4.988872 0.000000 30 H 3.995082 3.576688 3.881100 2.378734 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): 1.7075307 0.6930356 0.6097952 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 418.1630452090 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\TS IRC.chk" B after Tr= 0.000053 -0.000158 -0.000098 Rot= 1.000000 -0.000030 -0.000018 -0.000021 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) = 0.413344351336E-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=8.24D-03 Max=6.88D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.90D-04 Max=1.26D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.56D-04 Max=2.79D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.31D-05 Max=6.34D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=7.01D-06 Max=1.19D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.33D-06 Max=1.68D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=2.47D-07 Max=2.33D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 43 RMS=3.42D-08 Max=3.08D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.88D-09 Max=3.56D-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 0.015787996 -0.003847203 0.002422037 2 6 0.012902315 -0.000459399 0.003262541 3 6 -0.000331774 0.010342774 -0.001079229 4 6 -0.004087901 0.006772434 -0.002650629 5 6 -0.000836904 -0.002279990 -0.002563046 6 6 0.007495956 -0.002725334 -0.002866569 7 1 0.001546606 -0.000631659 0.000001395 8 1 -0.000415326 0.000714107 -0.000195032 9 1 -0.000337196 -0.000474462 -0.000139462 10 1 0.000668817 -0.000688243 -0.000610368 11 6 -0.004890390 -0.000534485 -0.001528459 12 6 -0.002724566 -0.000960465 -0.002687753 13 6 0.002035678 -0.003199163 -0.000621770 14 6 0.002444393 -0.001666989 0.001571601 15 6 -0.000992954 0.003333924 0.002404927 16 6 -0.027688771 -0.002480668 0.005642384 17 1 0.000246690 0.000701060 -0.001509511 18 1 -0.000171296 0.000102109 -0.000295652 19 1 0.000345328 -0.000425575 -0.000000384 20 1 0.000452391 -0.000074994 0.000218742 21 1 0.000090683 -0.000161836 0.000057529 22 1 0.000069657 -0.000389382 -0.000088261 23 1 -0.000440146 -0.000284065 -0.000116993 24 1 0.000758893 -0.001181423 0.000691683 25 1 0.001410391 -0.000197154 0.000449093 26 1 0.000330721 0.000153533 0.000000583 27 1 -0.000185490 -0.000430535 -0.000170574 28 1 -0.000777075 0.000608888 -0.000122834 29 1 -0.002489951 -0.000607576 0.000411359 30 1 -0.000216776 0.000971770 0.000112654 ------------------------------------------------------------------- Cartesian Forces: Max 0.027688771 RMS 0.004246578 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 = 0.000000966 at pt 29 Maximum DWI gradient std dev = 0.001550582 at pt 36 Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17532 NET REACTION COORDINATE UP TO THIS POINT = 3.68283 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.156965 -1.316727 -0.262724 2 6 0 -0.864199 -0.827005 -0.954723 3 6 0 -0.487629 0.580891 -0.571599 4 6 0 -1.285249 1.585710 0.148139 5 6 0 -2.712331 1.100859 0.433550 6 6 0 -2.732161 -0.382206 0.830723 7 1 0 -2.929024 -1.416606 -1.054508 8 1 0 -0.768118 1.802701 1.111605 9 1 0 -3.159612 1.715173 1.237017 10 1 0 -3.769070 -0.688262 1.064447 11 6 0 1.424911 -1.553126 0.493066 12 6 0 2.241719 -0.482379 1.269489 13 6 0 2.957168 0.579234 0.410338 14 6 0 2.011127 1.320537 -0.559335 15 6 0 0.838601 0.462740 -0.768340 16 6 0 0.813840 -1.053548 -0.823933 17 1 0 2.059605 -2.436407 0.306361 18 1 0 1.555295 0.036984 1.967193 19 1 0 3.451431 1.311072 1.075023 20 1 0 1.707664 2.302295 -0.144471 21 1 0 2.527817 1.539983 -1.514311 22 1 0 3.761676 0.092006 -0.171601 23 1 0 2.992619 -0.995572 1.898502 24 1 0 0.601029 -1.897314 1.149306 25 1 0 -2.017536 -2.326426 0.158556 26 1 0 -2.150865 -0.518700 1.762791 27 1 0 -3.342626 1.256304 -0.462844 28 1 0 -1.304553 2.546916 -0.403296 29 1 0 1.234482 -1.546018 -1.704151 30 1 0 -1.031638 -0.956493 -2.044531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545941 0.000000 3 C 2.546181 1.506904 0.000000 4 C 3.058240 2.686034 1.471013 0.000000 5 C 2.576422 3.009909 2.495994 1.533982 0.000000 6 C 1.549131 2.622011 2.816378 2.536172 1.535455 7 H 1.110393 2.149671 3.191176 3.627982 2.932389 8 H 3.680830 3.345788 2.098730 1.114799 2.175386 9 H 3.528023 4.066364 3.420115 2.171556 1.105894 10 H 2.180650 3.540420 3.880110 3.489976 2.171563 11 C 3.668370 2.804171 3.057017 4.161278 4.915684 12 C 4.732044 3.835704 3.459696 4.239566 5.267642 13 C 5.495638 4.294618 3.582015 4.368048 5.693491 14 C 4.941268 3.610508 2.605956 3.381853 4.831680 15 C 3.520734 2.144227 1.345940 2.571329 3.802743 16 C 3.034781 1.698306 2.104491 3.509527 4.319330 17 H 4.399659 3.567792 4.045158 5.233594 5.941363 18 H 4.537173 3.890762 3.303762 3.711631 4.657953 19 H 6.336324 5.226462 4.331365 4.834323 6.200616 20 H 5.295910 4.130800 2.822230 3.091382 4.616699 21 H 5.628006 4.173913 3.301739 4.159965 5.607686 22 H 6.084665 4.780856 4.295999 5.273029 6.580027 23 H 5.593948 4.800454 4.549589 5.294048 6.252004 24 H 3.152371 2.778380 3.207521 4.085564 4.525451 25 H 1.102910 2.194958 3.365447 3.980095 3.507798 26 H 2.177062 3.022490 3.069989 2.790149 2.169124 27 H 2.840128 3.274862 2.935816 2.171315 1.106779 28 H 3.959054 3.446930 2.135637 1.108319 2.184772 29 H 3.692181 2.341599 2.961771 4.425804 5.210860 30 H 2.137982 1.110173 2.197504 3.366736 3.632948 6 7 8 9 10 6 C 0.000000 7 H 2.159360 0.000000 8 H 2.951301 4.441340 0.000000 9 H 2.178713 3.887455 2.396380 0.000000 10 H 1.106110 2.392934 3.900364 2.485503 0.000000 11 C 4.332010 4.622810 4.056296 5.679181 5.296405 12 C 4.994200 5.745462 3.782279 5.831352 6.017809 13 C 5.785287 6.385640 3.983264 6.276046 6.875804 14 C 5.227846 5.669412 3.278524 5.488093 6.331083 15 C 4.002658 4.220051 2.812691 4.644971 5.090633 16 C 3.970227 3.767493 3.795662 5.263236 4.970158 17 H 5.239820 5.270519 5.158921 6.733644 6.132223 18 H 4.455285 5.599350 3.041058 5.057651 5.448835 19 H 6.415893 7.258467 4.248250 6.625363 7.492202 20 H 5.279166 6.013091 2.820782 5.093486 6.356062 21 H 6.071356 6.223340 4.222279 6.320392 7.160018 22 H 6.587826 6.915266 5.009204 7.247283 7.671295 23 H 5.855721 6.630490 4.753176 6.755416 6.819863 24 H 3.675214 4.189171 3.945389 5.215379 4.535061 25 H 2.177725 1.769211 4.418035 4.336121 2.563609 26 H 1.106927 3.057604 2.779377 2.506831 1.770600 27 H 2.175017 2.768679 3.066844 1.770194 2.509146 28 H 3.484340 4.332724 1.771029 2.612215 4.323713 29 H 4.849155 4.215871 4.811736 6.212400 5.782423 30 H 3.389494 2.189046 4.200451 4.736522 4.151051 11 12 13 14 15 11 C 0.000000 12 C 1.554512 0.000000 13 C 2.627092 1.541761 0.000000 14 C 3.115948 2.578425 1.544276 0.000000 15 C 2.449208 2.648535 2.427175 1.467759 0.000000 16 C 1.535406 2.597593 2.963656 2.672038 1.517508 17 H 1.103576 2.186094 3.148098 3.855698 3.324287 18 H 2.172210 1.108019 2.164042 2.870302 2.859730 19 H 3.556556 2.172023 1.105300 2.178461 3.308252 20 H 3.917994 3.168424 2.199549 1.108175 2.128015 21 H 3.848803 3.452730 2.193548 1.107748 2.137844 22 H 2.934061 2.171849 1.106019 2.173488 3.006312 23 H 2.178032 1.105837 2.167003 3.516909 3.725388 24 H 1.108105 2.169874 3.497249 3.906711 3.050190 25 H 3.544055 4.772414 5.766622 5.481407 4.098304 26 H 3.932990 4.420346 5.396905 5.108545 4.038162 27 H 5.615699 6.099911 6.395958 5.355008 4.266818 28 H 5.006374 4.954885 4.764035 3.538656 3.011670 29 H 2.205465 3.314875 3.457659 3.182911 2.251127 30 H 3.581900 4.682135 4.929038 4.080330 2.672205 16 17 18 19 20 16 C 0.000000 17 H 2.177566 0.000000 18 H 3.086972 3.021647 0.000000 19 H 4.019247 4.070826 2.452468 0.000000 20 H 3.538682 4.773092 3.100641 2.347427 0.000000 21 H 3.184454 4.398380 3.914802 2.758643 1.769246 22 H 3.229175 3.085185 3.073366 1.771001 3.017463 23 H 3.487419 2.341246 1.771098 2.491834 4.086659 24 H 2.156595 1.768791 2.306745 4.292325 4.531580 25 H 3.256100 4.081301 4.649946 6.631810 5.949285 26 H 3.970727 4.850448 3.753157 5.933533 5.146252 27 H 4.768858 6.588770 5.601916 6.966150 5.167290 28 H 4.198555 6.054311 4.483047 5.131483 3.033196 29 H 1.092818 2.348569 4.010933 4.560881 4.179237 30 H 2.214739 4.156034 4.875772 5.913660 4.661942 21 22 23 24 25 21 H 0.000000 22 H 2.328501 0.000000 23 H 4.276958 2.461626 0.000000 24 H 4.756299 3.961298 2.663482 0.000000 25 H 6.197405 6.273524 5.468111 2.832420 0.000000 26 H 6.071873 6.250838 5.167325 3.138449 2.420582 27 H 5.970608 7.204965 7.126165 5.300637 3.870137 28 H 4.115256 5.634442 6.026042 5.078681 4.957165 29 H 3.351442 3.379134 4.046374 2.943958 3.828098 30 H 4.379869 5.251960 5.634153 3.708280 2.775302 26 27 28 29 30 26 H 0.000000 27 H 3.086161 0.000000 28 H 3.847880 2.413083 0.000000 29 H 4.953347 5.508518 4.989092 0.000000 30 H 3.992497 3.569155 3.878403 2.366157 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): 1.7072440 0.6946689 0.6105307 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 418.3056777785 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\TS IRC.chk" B after Tr= 0.000076 -0.000194 -0.000101 Rot= 1.000000 -0.000024 -0.000018 -0.000027 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) = 0.392649826886E-01 A.U. after 12 cycles NFock= 11 Conv=0.85D-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=8.22D-03 Max=6.96D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.90D-04 Max=1.27D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.54D-04 Max=2.75D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.25D-05 Max=6.09D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.87D-06 Max=1.14D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.27D-06 Max=1.59D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 88 RMS=2.37D-07 Max=2.01D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 40 RMS=3.29D-08 Max=3.01D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.84D-09 Max=4.04D-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 0.014712234 -0.003822550 0.002597163 2 6 0.009893278 0.000799367 0.003011638 3 6 -0.000415755 0.009760967 -0.000994366 4 6 -0.004097988 0.006733226 -0.002647063 5 6 -0.000893392 -0.002362333 -0.002585649 6 6 0.007313750 -0.002721008 -0.002586693 7 1 0.001391143 -0.000758040 0.000094168 8 1 -0.000425619 0.000747218 -0.000204625 9 1 -0.000352028 -0.000476917 -0.000153630 10 1 0.000662403 -0.000668994 -0.000537367 11 6 -0.004811523 -0.000774931 -0.001356968 12 6 -0.002872590 -0.001113252 -0.002539755 13 6 0.001919699 -0.003387700 -0.000686286 14 6 0.002383965 -0.001727723 0.001325078 15 6 -0.000999845 0.002970228 0.002288652 16 6 -0.023165375 -0.001872162 0.005364824 17 1 0.000187648 0.000632029 -0.001383476 18 1 -0.000189935 0.000098265 -0.000298802 19 1 0.000331140 -0.000441217 -0.000005474 20 1 0.000446281 -0.000084498 0.000196939 21 1 0.000093703 -0.000174254 0.000042339 22 1 0.000060247 -0.000409757 -0.000086432 23 1 -0.000452256 -0.000285383 -0.000100063 24 1 0.000667135 -0.001119528 0.000582403 25 1 0.001465242 -0.000172519 0.000486048 26 1 0.000354560 0.000156400 -0.000002052 27 1 -0.000181097 -0.000454492 -0.000180760 28 1 -0.000784227 0.000579895 -0.000160378 29 1 -0.002084502 -0.000505690 0.000398857 30 1 -0.000156298 0.000855353 0.000121732 ------------------------------------------------------------------- Cartesian Forces: Max 0.023165375 RMS 0.003746064 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 = 0.000000843 at pt 29 Maximum DWI gradient std dev = 0.001782177 at pt 36 Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17529 NET REACTION COORDINATE UP TO THIS POINT = 3.85812 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.146526 -1.319561 -0.260721 2 6 0 -0.857897 -0.825954 -0.952627 3 6 0 -0.487968 0.587890 -0.572299 4 6 0 -1.288284 1.590671 0.146168 5 6 0 -2.713014 1.099077 0.431625 6 6 0 -2.726834 -0.384212 0.828936 7 1 0 -2.917549 -1.423907 -1.053233 8 1 0 -0.771907 1.809444 1.109747 9 1 0 -3.162790 1.710986 1.235596 10 1 0 -3.763308 -0.694051 1.060110 11 6 0 1.421427 -1.553780 0.492135 12 6 0 2.239548 -0.483261 1.267688 13 6 0 2.958538 0.576646 0.409806 14 6 0 2.012869 1.319240 -0.558440 15 6 0 0.837865 0.464816 -0.766679 16 6 0 0.798325 -1.054678 -0.820119 17 1 0 2.061154 -2.431397 0.294822 18 1 0 1.553524 0.037833 1.964554 19 1 0 3.454295 1.307109 1.074947 20 1 0 1.711587 2.301527 -0.142833 21 1 0 2.528652 1.538379 -1.514010 22 1 0 3.762150 0.088282 -0.172361 23 1 0 2.988597 -0.998070 1.897744 24 1 0 0.606262 -1.906910 1.154075 25 1 0 -2.004382 -2.327844 0.163053 26 1 0 -2.147605 -0.517300 1.762791 27 1 0 -3.344207 1.252177 -0.464500 28 1 0 -1.311500 2.551903 -0.404910 29 1 0 1.217799 -1.549967 -1.700726 30 1 0 -1.032896 -0.949347 -2.043568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543679 0.000000 3 C 2.546814 1.510117 0.000000 4 C 3.061304 2.689361 1.470466 0.000000 5 C 2.578771 3.010541 2.493993 1.533950 0.000000 6 C 1.548866 2.619548 2.814420 2.536880 1.535641 7 H 1.110604 2.147053 3.190845 3.630530 2.934636 8 H 3.682177 3.347552 2.098117 1.114896 2.175400 9 H 3.529302 4.066561 3.418260 2.171428 1.105939 10 H 2.179413 3.536937 3.877626 3.490127 2.171041 11 C 3.654030 2.795065 3.060320 4.165309 4.912730 12 C 4.719436 3.826409 3.460096 4.243183 5.265991 13 C 5.486974 4.288204 3.583722 4.374158 5.695605 14 C 4.934822 3.605349 2.605619 3.386409 4.833495 15 C 3.513770 2.139223 1.345647 2.573199 3.800916 16 C 3.009192 1.677184 2.100951 3.505071 4.305232 17 H 4.387411 3.557308 4.045494 5.236208 5.939330 18 H 4.526006 3.882142 3.302405 3.713989 4.656120 19 H 6.328712 5.220730 4.332683 4.840981 6.204260 20 H 5.292561 4.127850 2.821176 3.096460 4.620928 21 H 5.621017 4.168205 3.300037 4.162682 5.608345 22 H 6.074724 4.773833 4.298031 5.278781 6.581357 23 H 5.579589 4.790591 4.550043 5.297293 6.249472 24 H 3.150312 2.783958 3.225172 4.103444 4.536021 25 H 1.102916 2.194275 3.367753 3.983446 3.509712 26 H 2.176746 3.021939 3.070585 2.792033 2.168955 27 H 2.844257 3.276986 2.934450 2.171247 1.106745 28 H 3.963116 3.451907 2.136251 1.108238 2.185116 29 H 3.666795 2.322146 2.958619 4.422113 5.197658 30 H 2.134426 1.111756 2.196514 3.363310 3.625661 6 7 8 9 10 6 C 0.000000 7 H 2.158680 0.000000 8 H 2.951731 4.442615 0.000000 9 H 2.178368 3.889272 2.396216 0.000000 10 H 1.106219 2.390442 3.901081 2.485080 0.000000 11 C 4.323123 4.607791 4.062442 5.676837 5.286133 12 C 4.986709 5.732987 3.788180 5.831038 6.010141 13 C 5.781209 6.377390 3.990731 6.280073 6.871738 14 C 5.224112 5.663806 3.283007 5.491765 6.327501 15 C 3.996738 4.213375 2.814315 4.644060 5.084380 16 C 3.949133 3.741443 3.793838 5.250267 4.947101 17 H 5.234604 5.255452 5.164792 6.733052 6.126042 18 H 4.448507 5.588758 3.045806 5.057118 5.442644 19 H 6.413068 7.251759 4.256095 6.631346 7.489904 20 H 5.277983 6.011372 2.824685 5.099839 6.355708 21 H 6.066785 6.216797 4.225076 6.323182 7.155319 22 H 6.582762 6.905146 5.016361 7.250539 7.665738 23 H 5.846821 6.616053 4.758620 6.754035 6.810453 24 H 3.678838 4.186018 3.963913 5.225091 4.535746 25 H 2.177853 1.769273 4.419545 4.336405 2.562774 26 H 1.106934 3.056917 2.780783 2.504755 1.770733 27 H 2.175292 2.773098 3.066843 1.770239 2.507565 28 H 3.485156 4.336679 1.771042 2.612599 4.323640 29 H 4.828904 4.187630 4.810753 6.200433 5.759014 30 H 3.382319 2.181258 4.197909 4.729348 4.141635 11 12 13 14 15 11 C 0.000000 12 C 1.554611 0.000000 13 C 2.628346 1.541528 0.000000 14 C 3.115727 2.575876 1.543774 0.000000 15 C 2.449466 2.646169 2.427731 1.467664 0.000000 16 C 1.536023 2.600496 2.973290 2.679380 1.520947 17 H 1.103810 2.184841 3.141153 3.846773 3.318323 18 H 2.172257 1.108056 2.163706 2.866793 2.855541 19 H 3.557655 2.172138 1.105334 2.178488 3.308588 20 H 3.918005 3.165968 2.198980 1.108327 2.127459 21 H 3.848637 3.450862 2.193354 1.107775 2.137709 22 H 2.935457 2.172261 1.105988 2.173545 3.007729 23 H 2.177286 1.105927 2.166701 3.514941 3.723551 24 H 1.107863 2.169633 3.500741 3.913987 3.060722 25 H 3.527554 4.757483 5.755652 5.473580 4.091665 26 H 3.927703 4.415133 5.394440 5.105932 4.034329 27 H 5.612469 6.098405 6.398856 5.358320 4.266261 28 H 5.013004 4.961829 4.774791 3.548868 3.017711 29 H 2.202298 3.315617 3.465113 3.188934 2.253030 30 H 3.580339 4.678733 4.927398 4.077839 2.670215 16 17 18 19 20 16 C 0.000000 17 H 2.175588 0.000000 18 H 3.085175 3.023705 0.000000 19 H 4.027839 4.065202 2.452630 0.000000 20 H 3.543568 4.765953 3.096832 2.347102 0.000000 21 H 3.193659 4.387431 3.911894 2.759166 1.769213 22 H 3.241945 3.075781 3.073593 1.770901 3.017306 23 H 3.491027 2.341781 1.771155 2.491530 4.084367 24 H 2.158849 1.769213 2.310023 4.295052 4.540336 25 H 3.231524 4.068989 4.636866 6.621298 5.944162 26 H 3.954581 4.851016 3.747965 5.931517 5.144954 27 H 4.754852 6.585076 5.600242 6.970836 5.173554 28 H 4.198951 6.057863 4.488125 5.143179 3.044737 29 H 1.093956 2.338884 4.008503 4.568278 4.183882 30 H 2.204834 4.151830 4.871256 5.911989 4.659738 21 22 23 24 25 21 H 0.000000 22 H 2.329017 0.000000 23 H 4.276119 2.462495 0.000000 24 H 4.762801 3.962304 2.656041 0.000000 25 H 6.189395 6.261235 5.450439 2.823964 0.000000 26 H 6.068824 6.247940 5.160419 3.144095 2.420278 27 H 5.972759 7.206963 7.123778 5.310915 3.873694 28 H 4.123603 5.644948 6.032856 5.097966 4.961310 29 H 3.360220 3.390204 4.048371 2.941305 3.802791 30 H 4.376509 5.250768 5.631050 3.718694 2.777267 26 27 28 29 30 26 H 0.000000 27 H 3.086055 0.000000 28 H 3.849417 2.413449 0.000000 29 H 4.938452 5.494740 4.990174 0.000000 30 H 3.989688 3.561225 3.875767 2.354552 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): 1.7069841 0.6963288 0.6112550 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 418.4492587179 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\TS IRC.chk" B after Tr= 0.000095 -0.000236 -0.000102 Rot= 1.000000 -0.000016 -0.000018 -0.000033 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) = 0.374386418929E-01 A.U. after 12 cycles NFock= 11 Conv=0.70D-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=8.21D-03 Max=7.00D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.91D-04 Max=1.28D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.52D-04 Max=2.70D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.21D-05 Max=5.87D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.76D-06 Max=1.09D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.22D-06 Max=1.51D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 88 RMS=2.28D-07 Max=2.00D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 38 RMS=3.19D-08 Max=2.95D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.77D-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 0.013402558 -0.003806590 0.002791178 2 6 0.007023652 0.001997308 0.002602884 3 6 -0.000479998 0.009092370 -0.000888409 4 6 -0.004077608 0.006617675 -0.002661718 5 6 -0.000941284 -0.002433053 -0.002595792 6 6 0.007019779 -0.002675071 -0.002219594 7 1 0.001214596 -0.000888318 0.000197171 8 1 -0.000432551 0.000776025 -0.000216967 9 1 -0.000363382 -0.000471576 -0.000170837 10 1 0.000646701 -0.000637101 -0.000444016 11 6 -0.004574784 -0.001019208 -0.001149092 12 6 -0.002966931 -0.001262564 -0.002305329 13 6 0.001769944 -0.003577734 -0.000740960 14 6 0.002308545 -0.001759593 0.001091671 15 6 -0.000986624 0.002640693 0.002190400 16 6 -0.018588826 -0.001210208 0.004928247 17 1 0.000129518 0.000543968 -0.001220331 18 1 -0.000208853 0.000093036 -0.000298135 19 1 0.000316195 -0.000455793 -0.000012579 20 1 0.000441947 -0.000089909 0.000173345 21 1 0.000094817 -0.000188365 0.000026532 22 1 0.000045843 -0.000432091 -0.000085273 23 1 -0.000457607 -0.000277009 -0.000071316 24 1 0.000559031 -0.001032700 0.000463622 25 1 0.001505685 -0.000142228 0.000528714 26 1 0.000378092 0.000160876 -0.000003097 27 1 -0.000173869 -0.000478918 -0.000191455 28 1 -0.000786326 0.000542793 -0.000202288 29 1 -0.001690371 -0.000395842 0.000368068 30 1 -0.000127889 0.000769130 0.000115358 ------------------------------------------------------------------- Cartesian Forces: Max 0.018588826 RMS 0.003256031 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 = 0.000000676 at pt 33 Maximum DWI gradient std dev = 0.001971209 at pt 36 Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17523 NET REACTION COORDINATE UP TO THIS POINT = 4.03335 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.135780 -1.322783 -0.258263 2 6 0 -0.852991 -0.823797 -0.950637 3 6 0 -0.488402 0.595292 -0.572998 4 6 0 -1.291723 1.596205 0.143894 5 6 0 -2.713832 1.096987 0.429422 6 6 0 -2.721045 -0.386445 0.827242 7 1 0 -2.906293 -1.433548 -1.050727 8 1 0 -0.776287 1.817415 1.107490 9 1 0 -3.166519 1.706307 1.233786 10 1 0 -3.756933 -0.700282 1.056195 11 6 0 1.417705 -1.554727 0.491251 12 6 0 2.237014 -0.484392 1.265865 13 6 0 2.959964 0.573529 0.409159 14 6 0 2.014793 1.317745 -0.557606 15 6 0 0.837046 0.466933 -0.764855 16 6 0 0.784391 -1.055392 -0.816200 17 1 0 2.062354 -2.426648 0.283421 18 1 0 1.551311 0.038743 1.961568 19 1 0 3.457422 1.302442 1.074779 20 1 0 1.716038 2.300621 -0.141202 21 1 0 2.529612 1.536398 -1.513824 22 1 0 3.762520 0.083789 -0.173224 23 1 0 2.983985 -1.000794 1.897231 24 1 0 0.611080 -1.916881 1.158311 25 1 0 -1.989025 -2.329151 0.168653 26 1 0 -2.143647 -0.515645 1.762797 27 1 0 -3.345931 1.247215 -0.466506 28 1 0 -1.319432 2.557189 -0.407205 29 1 0 1.202606 -1.553334 -1.697216 30 1 0 -1.034182 -0.941906 -2.042571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540752 0.000000 3 C 2.547925 1.513060 0.000000 4 C 3.065070 2.692006 1.470064 0.000000 5 C 2.581151 3.009436 2.491803 1.533994 0.000000 6 C 1.548414 2.615675 2.812325 2.537878 1.535866 7 H 1.110836 2.144263 3.192274 3.635018 2.937940 8 H 3.684338 3.349294 2.097738 1.114955 2.175516 9 H 3.530442 4.065163 3.416305 2.171370 1.105983 10 H 2.177945 3.532069 3.875059 3.490474 2.170503 11 C 3.639070 2.787357 3.064058 4.170136 4.909685 12 C 4.706081 3.817880 3.460495 4.247315 5.264150 13 C 5.477962 4.282545 3.585573 4.380991 5.697928 14 C 4.928413 3.600675 2.605410 3.391562 4.835582 15 C 3.506767 2.134648 1.345399 2.575411 3.798947 16 C 2.984995 1.659135 2.098548 3.501857 4.292071 17 H 4.374502 3.548417 4.046224 5.239527 5.937110 18 H 4.513983 3.873704 3.300636 3.716512 4.653901 19 H 6.320816 5.215636 4.334138 4.848425 6.208306 20 H 5.289543 4.125177 2.820310 3.102275 4.625807 21 H 5.614021 4.162896 3.298369 4.165838 5.609188 22 H 6.064290 4.767706 4.300208 5.285200 6.582771 23 H 5.564335 4.781638 4.550493 5.300969 6.246620 24 H 3.147201 2.790340 3.243039 4.122071 4.546396 25 H 1.102983 2.193051 3.369611 3.986886 3.511662 26 H 2.176285 3.020510 3.070824 2.794017 2.168775 27 H 2.848283 3.276923 2.932886 2.171210 1.106709 28 H 3.967718 3.456003 2.137087 1.108137 2.185517 29 H 3.642604 2.305446 2.956343 4.419385 5.185102 30 H 2.131277 1.113149 2.195563 3.359906 3.617881 6 7 8 9 10 6 C 0.000000 7 H 2.158127 0.000000 8 H 2.952561 4.445625 0.000000 9 H 2.177920 3.891710 2.396144 0.000000 10 H 1.106336 2.387548 3.902010 2.484311 0.000000 11 C 4.313586 4.592313 4.069975 5.674576 5.275047 12 C 4.978386 5.720236 3.795179 5.830811 6.001498 13 C 5.776695 6.369662 3.999312 6.284664 6.867166 14 C 5.220175 5.659494 3.288213 5.496004 6.323734 15 C 3.990368 4.207866 2.816438 4.643183 5.077722 16 C 3.928928 3.717412 3.793326 5.238236 4.924997 17 H 5.228678 5.239623 5.171947 6.732431 6.118956 18 H 4.440777 5.577794 3.051366 5.056516 5.435376 19 H 6.409919 7.245708 4.265039 6.638146 7.487201 20 H 5.276922 6.011422 2.829205 5.107168 6.355517 21 H 6.061956 6.211610 4.228383 6.326463 7.150412 22 H 6.577131 6.895316 5.024585 7.254228 7.659531 23 H 5.836922 6.600992 4.765043 6.752574 6.799826 24 H 3.681697 4.181551 3.984010 5.234830 4.535425 25 H 2.178004 1.769285 4.421104 4.336579 2.562507 26 H 1.106952 3.056156 2.782494 2.502637 1.770896 27 H 2.175571 2.778684 3.066865 1.770296 2.506050 28 H 3.486167 4.342607 1.771037 2.613156 4.323664 29 H 4.809320 4.161171 4.810857 6.189127 5.736375 30 H 3.374889 2.174918 4.195622 4.721696 4.132083 11 12 13 14 15 11 C 0.000000 12 C 1.554641 0.000000 13 C 2.629596 1.541362 0.000000 14 C 3.115720 2.573349 1.543321 0.000000 15 C 2.449913 2.643624 2.428261 1.467624 0.000000 16 C 1.536181 2.602143 2.981276 2.685617 1.524100 17 H 1.104088 2.183589 3.134099 3.837976 3.312562 18 H 2.172287 1.108090 2.163394 2.863023 2.850772 19 H 3.558702 2.172253 1.105363 2.178553 3.308882 20 H 3.918253 3.163471 2.198431 1.108464 2.126966 21 H 3.848599 3.449040 2.193213 1.107791 2.137636 22 H 2.936735 2.172780 1.105943 2.173694 3.009189 23 H 2.176431 1.106011 2.166432 3.513001 3.721594 24 H 1.107596 2.169621 3.504373 3.921426 3.071188 25 H 3.508506 4.739875 5.742464 5.464235 4.083650 26 H 3.921703 4.408867 5.391242 5.102766 4.029766 27 H 5.608958 6.096626 6.401950 5.361963 4.265578 28 H 5.020657 4.969777 4.786918 3.560323 3.024481 29 H 2.199014 3.315492 3.471120 3.193972 2.254864 30 H 3.578764 4.675017 4.925518 4.075217 2.668123 16 17 18 19 20 16 C 0.000000 17 H 2.173177 0.000000 18 H 3.082417 3.025805 0.000000 19 H 4.034882 4.059381 2.452874 0.000000 20 H 3.547733 4.758919 3.092713 2.346783 0.000000 21 H 3.201539 4.376546 3.908759 2.759788 1.769189 22 H 3.252753 3.066167 3.073892 1.770794 3.017194 23 H 3.493408 2.342401 1.771252 2.491077 4.081941 24 H 2.161225 1.769602 2.313811 4.297986 4.549395 25 H 3.206904 4.054177 4.621195 6.608579 5.937869 26 H 3.939031 4.850869 3.741600 5.928810 5.143320 27 H 4.741714 6.580973 5.598118 6.975975 5.180639 28 H 4.200487 6.062348 4.493864 5.156452 3.057885 29 H 1.095007 2.329113 4.005373 4.574234 4.187812 30 H 2.196377 4.147678 4.866166 5.910116 4.657563 21 22 23 24 25 21 H 0.000000 22 H 2.329666 0.000000 23 H 4.275405 2.463578 0.000000 24 H 4.769298 3.963235 2.648754 0.000000 25 H 6.179909 6.246553 5.429857 2.812461 0.000000 26 H 6.065186 6.244221 5.152286 3.149188 2.419506 27 H 5.975158 7.208998 7.120999 5.320664 3.877500 28 H 4.133008 5.656738 6.040617 5.118107 4.965510 29 H 3.367644 3.399395 4.049526 2.938725 3.777548 30 H 4.372893 5.249272 5.627714 3.728687 2.779511 26 27 28 29 30 26 H 0.000000 27 H 3.085928 0.000000 28 H 3.851045 2.413763 0.000000 29 H 4.924013 5.481506 4.992114 0.000000 30 H 3.986658 3.552523 3.872914 2.344426 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): 1.7067186 0.6979867 0.6119529 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 418.5895467611 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\TS IRC.chk" B after Tr= 0.000111 -0.000280 -0.000100 Rot= 1.000000 -0.000003 -0.000019 -0.000039 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) = 0.358403314705E-01 A.U. after 12 cycles NFock= 11 Conv=0.51D-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=8.19D-03 Max=7.02D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.91D-04 Max=1.28D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.51D-04 Max=2.66D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.18D-05 Max=5.69D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.67D-06 Max=1.05D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.18D-06 Max=1.46D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 88 RMS=2.22D-07 Max=1.98D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 34 RMS=3.15D-08 Max=2.90D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.68D-09 Max=3.98D-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 0.011936792 -0.003786379 0.002990021 2 6 0.004538354 0.003032643 0.002070161 3 6 -0.000522116 0.008360125 -0.000757155 4 6 -0.004029293 0.006412883 -0.002695970 5 6 -0.000980890 -0.002485730 -0.002591591 6 6 0.006614352 -0.002581850 -0.001770036 7 1 0.001031533 -0.001011872 0.000303857 8 1 -0.000436044 0.000798903 -0.000232084 9 1 -0.000370483 -0.000456750 -0.000191226 10 1 0.000621446 -0.000593068 -0.000332550 11 6 -0.004206061 -0.001241760 -0.000934409 12 6 -0.002995975 -0.001401472 -0.001989069 13 6 0.001591216 -0.003761079 -0.000778284 14 6 0.002225955 -0.001756508 0.000884029 15 6 -0.000949799 0.002373580 0.002114563 16 6 -0.014294297 -0.000515633 0.004329776 17 1 0.000073827 0.000441108 -0.001031868 18 1 -0.000226847 0.000086100 -0.000293137 19 1 0.000302060 -0.000468688 -0.000021871 20 1 0.000440003 -0.000090556 0.000149025 21 1 0.000094980 -0.000203185 0.000011339 22 1 0.000025966 -0.000456181 -0.000085183 23 1 -0.000455702 -0.000259343 -0.000031376 24 1 0.000438727 -0.000922898 0.000342974 25 1 0.001528153 -0.000104968 0.000573782 26 1 0.000399803 0.000167588 -0.000001909 27 1 -0.000163799 -0.000502983 -0.000202386 28 1 -0.000782541 0.000496860 -0.000248350 29 1 -0.001323436 -0.000278573 0.000320699 30 1 -0.000125886 0.000709687 0.000098229 ------------------------------------------------------------------- Cartesian Forces: Max 0.014294297 RMS 0.002813813 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 = 0.000000477 at pt 33 Maximum DWI gradient std dev = 0.002029179 at pt 36 Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17517 NET REACTION COORDINATE UP TO THIS POINT = 4.20852 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.124968 -1.326420 -0.255275 2 6 0 -0.849545 -0.820461 -0.948918 3 6 0 -0.488925 0.603004 -0.573656 4 6 0 -1.295585 1.602269 0.141261 5 6 0 -2.714800 1.094565 0.426922 6 6 0 -2.714884 -0.388876 0.825778 7 1 0 -2.895557 -1.445854 -1.046708 8 1 0 -0.781295 1.826725 1.104738 9 1 0 -3.170829 1.701209 1.231477 10 1 0 -3.750008 -0.706824 1.053086 11 6 0 1.413860 -1.555997 0.490438 12 6 0 2.234130 -0.485807 1.264123 13 6 0 2.961408 0.569807 0.408397 14 6 0 2.016908 1.316063 -0.556837 15 6 0 0.836160 0.469129 -0.762838 16 6 0 0.772399 -1.055539 -0.812376 17 1 0 2.063091 -2.422446 0.272642 18 1 0 1.548591 0.039693 1.958252 19 1 0 3.460840 1.296989 1.074471 20 1 0 1.721105 2.299616 -0.139618 21 1 0 2.530710 1.533973 -1.513777 22 1 0 3.762684 0.078382 -0.174215 23 1 0 2.978792 -1.003656 1.897155 24 1 0 0.615170 -1.926876 1.161773 25 1 0 -1.971375 -2.330225 0.175568 26 1 0 -2.138903 -0.513667 1.762840 27 1 0 -3.347774 1.241291 -0.468924 28 1 0 -1.328394 2.562649 -0.410375 29 1 0 1.189282 -1.555807 -1.693846 30 1 0 -1.035729 -0.933986 -2.041656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537478 0.000000 3 C 2.549643 1.515625 0.000000 4 C 3.069583 2.693893 1.469809 0.000000 5 C 2.583499 3.006565 2.489440 1.534124 0.000000 6 C 1.547793 2.610613 2.810184 2.539219 1.536126 7 H 1.111053 2.141691 3.195853 3.641735 2.942447 8 H 3.687467 3.351082 2.097612 1.114971 2.175760 9 H 3.531402 4.062180 3.414261 2.171383 1.106024 10 H 2.176341 3.526133 3.872545 3.491064 2.169963 11 C 3.623824 2.781324 3.068252 4.175843 4.906664 12 C 4.692221 3.810328 3.460920 4.252031 5.262166 13 C 5.468762 4.277676 3.587524 4.388545 5.700443 14 C 4.922275 3.596528 2.605366 3.397332 4.837965 15 C 3.499985 2.130556 1.345199 2.577933 3.796843 16 C 2.962849 1.644570 2.097305 3.499989 4.280113 17 H 4.361170 3.541471 4.047512 5.243691 5.934763 18 H 4.501222 3.865561 3.298386 3.719198 4.651261 19 H 6.312824 5.211249 4.335732 4.856712 6.212795 20 H 5.287135 4.122874 2.819772 3.108956 4.631454 21 H 5.607229 4.157950 3.296775 4.169455 5.610238 22 H 6.053469 4.762431 4.302436 5.292244 6.584208 23 H 5.548468 4.773873 4.550970 5.305121 6.243485 24 H 3.142758 2.797242 3.260526 4.140929 4.556074 25 H 1.103105 2.191428 3.370879 3.990285 3.513552 26 H 2.175672 3.018310 3.070602 2.796049 2.168581 27 H 2.852024 3.274501 2.931109 2.171201 1.106673 28 H 3.972838 3.459011 2.138125 1.108020 2.185968 29 H 3.620270 2.291826 2.954939 4.417649 5.173392 30 H 2.128756 1.114284 2.194620 3.356374 3.609457 6 7 8 9 10 6 C 0.000000 7 H 2.157788 0.000000 8 H 2.953891 4.450684 0.000000 9 H 2.177369 3.894857 2.396182 0.000000 10 H 1.106455 2.384405 3.903177 2.483122 0.000000 11 C 4.303621 4.576683 4.079078 5.672558 5.263383 12 C 4.969334 5.707480 3.803419 5.830754 5.991936 13 C 5.771791 6.362724 4.009060 6.289823 6.862107 14 C 5.216157 5.656896 3.294169 5.500821 6.319909 15 C 3.983690 4.203980 2.819054 4.642336 5.070836 16 C 3.910131 3.696100 3.794302 5.227432 4.904459 17 H 5.222108 5.223275 5.180576 6.731851 6.111021 18 H 4.432086 5.566604 3.057832 5.055864 5.426948 19 H 6.406524 7.240605 4.275189 6.645832 7.484120 20 H 5.276171 6.013728 2.834441 5.115566 6.355651 21 H 6.056990 6.208212 4.232222 6.330241 7.145445 22 H 6.570936 6.885980 5.033902 7.258316 7.652670 23 H 5.826127 6.585579 4.772551 6.751094 6.788027 24 H 3.683421 4.175401 4.005357 5.244201 4.533775 25 H 2.178168 1.769232 4.422655 4.336600 2.563008 26 H 1.106983 3.055333 2.784534 2.500579 1.771079 27 H 2.175832 2.785513 3.066914 1.770367 2.504687 28 H 3.487396 4.350749 1.771007 2.613872 4.323816 29 H 4.790902 4.137243 4.812147 6.178692 5.715154 30 H 3.367326 2.170458 4.193573 4.713418 4.122662 11 12 13 14 15 11 C 0.000000 12 C 1.554587 0.000000 13 C 2.630718 1.541272 0.000000 14 C 3.115956 2.570956 1.542937 0.000000 15 C 2.450627 2.640983 2.428705 1.467617 0.000000 16 C 1.535987 2.602518 2.987272 2.690464 1.526804 17 H 1.104386 2.182398 3.127136 3.829702 3.307383 18 H 2.172293 1.108120 2.163129 2.859041 2.845400 19 H 3.559600 2.172359 1.105387 2.178639 3.309078 20 H 3.918817 3.161054 2.197934 1.108580 2.126550 21 H 3.848655 3.447347 2.193141 1.107796 2.137593 22 H 2.937675 2.173385 1.105883 2.173933 3.010599 23 H 2.175534 1.106083 2.166216 3.511182 3.719614 24 H 1.107316 2.169836 3.507967 3.928758 3.081201 25 H 3.486888 4.719439 5.726844 5.453277 4.074216 26 H 3.915046 4.401468 5.387171 5.098978 4.024417 27 H 5.605208 6.094586 6.405183 5.365924 4.264730 28 H 5.029380 4.978816 4.800439 3.573020 3.031889 29 H 2.195798 3.314542 3.475355 3.197716 2.256509 30 H 3.577552 4.671297 4.923541 4.072591 2.666097 16 17 18 19 20 16 C 0.000000 17 H 2.170619 0.000000 18 H 3.078699 3.027890 0.000000 19 H 4.040085 4.053496 2.453275 0.000000 20 H 3.551016 4.752345 3.088377 2.346476 0.000000 21 H 3.207677 4.366144 3.905435 2.760494 1.769176 22 H 3.261109 3.056541 3.074268 1.770686 3.017138 23 H 3.494628 2.343185 1.771380 2.490411 4.079440 24 H 2.163611 1.769921 2.317983 4.301019 4.558502 25 H 3.182633 4.036687 4.602676 6.593456 5.930361 26 H 3.924416 4.849833 3.733899 5.925322 5.141359 27 H 4.729610 6.576500 5.595481 6.981575 5.188645 28 H 4.203120 6.067937 4.500305 5.171404 3.072774 29 H 1.095924 2.319845 4.001568 4.578427 4.190793 30 H 2.189801 4.144173 4.860660 5.908183 4.655542 21 22 23 24 25 21 H 0.000000 22 H 2.330435 0.000000 23 H 4.274903 2.464928 0.000000 24 H 4.775493 3.963934 2.641937 0.000000 25 H 6.168847 6.229219 5.406274 2.797410 0.000000 26 H 6.060886 6.239506 5.142853 3.153309 2.418136 27 H 5.977789 7.210952 7.117834 5.329294 3.881439 28 H 4.143472 5.669782 6.049387 5.138572 4.969604 29 H 3.373217 3.406208 4.050001 2.936300 3.752889 30 H 4.369092 5.247570 5.624541 3.738081 2.782264 26 27 28 29 30 26 H 0.000000 27 H 3.085777 0.000000 28 H 3.852727 2.413983 0.000000 29 H 4.910351 5.468918 4.994764 0.000000 30 H 3.983447 3.542721 3.869521 2.336301 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): 1.7064113 0.6995997 0.6126060 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 418.7212842206 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\TS IRC.chk" B after Tr= 0.000120 -0.000321 -0.000093 Rot= 1.000000 0.000014 -0.000020 -0.000044 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) = 0.344383957667E-01 A.U. after 12 cycles NFock= 11 Conv=0.42D-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=8.18D-03 Max=7.04D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.91D-04 Max=1.28D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.50D-04 Max=2.63D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.16D-05 Max=5.54D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.61D-06 Max=1.01D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.15D-06 Max=1.42D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=2.17D-07 Max=1.95D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 32 RMS=3.11D-08 Max=2.86D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.58D-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 0.010451065 -0.003738994 0.003173526 2 6 0.002621904 0.003800267 0.001482857 3 6 -0.000540875 0.007600729 -0.000602141 4 6 -0.003960465 0.006115533 -0.002746685 5 6 -0.001015293 -0.002513602 -0.002571987 6 6 0.006120126 -0.002441310 -0.001262118 7 1 0.000861920 -0.001113630 0.000404643 8 1 -0.000436688 0.000814095 -0.000249315 9 1 -0.000373117 -0.000431847 -0.000214154 10 1 0.000588218 -0.000540308 -0.000210660 11 6 -0.003764084 -0.001407517 -0.000753913 12 6 -0.002957732 -0.001521834 -0.001614775 13 6 0.001396085 -0.003925670 -0.000790716 14 6 0.002147338 -0.001715026 0.000716788 15 6 -0.000891395 0.002194191 0.002061259 16 6 -0.010601868 0.000166963 0.003603987 17 1 0.000021883 0.000332393 -0.000838212 18 1 -0.000242058 0.000077313 -0.000283564 19 1 0.000290660 -0.000479342 -0.000032937 20 1 0.000440998 -0.000086278 0.000125739 21 1 0.000095494 -0.000217227 -0.000001578 22 1 0.000001144 -0.000481038 -0.000086358 23 1 -0.000447286 -0.000235347 0.000015919 24 1 0.000313896 -0.000796953 0.000229754 25 1 0.001529171 -0.000060540 0.000615460 26 1 0.000417386 0.000176902 0.000002078 27 1 -0.000151503 -0.000525286 -0.000212965 28 1 -0.000772614 0.000442685 -0.000297033 29 1 -0.001000841 -0.000158449 0.000260891 30 1 -0.000141470 0.000669126 0.000076207 ------------------------------------------------------------------- Cartesian Forces: Max 0.010601868 RMS 0.002447675 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 = 0.000000285 at pt 33 Maximum DWI gradient std dev = 0.001920233 at pt 47 Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17513 NET REACTION COORDINATE UP TO THIS POINT = 4.38365 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.114359 -1.330425 -0.251730 2 6 0 -0.847427 -0.816051 -0.947613 3 6 0 -0.489521 0.610855 -0.574219 4 6 0 -1.299846 1.608718 0.138239 5 6 0 -2.715926 1.091827 0.424141 6 6 0 -2.708522 -0.391434 0.824696 7 1 0 -2.885566 -1.460793 -1.041054 8 1 0 -0.786913 1.837336 1.101428 9 1 0 -3.175689 1.695864 1.228583 10 1 0 -3.742683 -0.713474 1.051165 11 6 0 1.410018 -1.557562 0.489682 12 6 0 2.230961 -0.487516 1.262583 13 6 0 2.962819 0.565459 0.407542 14 6 0 2.019208 1.314237 -0.556126 15 6 0 0.835234 0.471457 -0.760618 16 6 0 0.762514 -1.054999 -0.808898 17 1 0 2.063245 -2.419057 0.262933 18 1 0 1.545361 0.040638 1.954681 19 1 0 3.464565 1.290740 1.073979 20 1 0 1.726834 2.298578 -0.138115 21 1 0 2.531963 1.531079 -1.513869 22 1 0 3.762530 0.071984 -0.175356 23 1 0 2.973097 -1.006555 1.897696 24 1 0 0.618223 -1.936425 1.164262 25 1 0 -1.951649 -2.330917 0.183869 26 1 0 -2.133378 -0.511308 1.762967 27 1 0 -3.349691 1.234363 -0.471784 28 1 0 -1.338308 2.568063 -0.414580 29 1 0 1.178119 -1.557069 -1.690884 30 1 0 -1.037721 -0.925536 -2.040909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534259 0.000000 3 C 2.551993 1.517755 0.000000 4 C 3.074747 2.695044 1.469678 0.000000 5 C 2.585728 3.002166 2.486953 1.534340 0.000000 6 C 1.547070 2.604813 2.808115 2.540905 1.536413 7 H 1.111211 2.139728 3.201671 3.650636 2.948126 8 H 3.691593 3.353013 2.097734 1.114944 2.176142 9 H 3.532163 4.057875 3.412160 2.171458 1.106060 10 H 2.174765 3.519680 3.870243 3.491913 2.169447 11 C 3.608672 2.776997 3.072811 4.182369 4.903772 12 C 4.678188 3.803863 3.461399 4.257340 5.260133 13 C 5.459556 4.273522 3.589508 4.396730 5.703112 14 C 4.916632 3.592907 2.605532 3.403672 4.840649 15 C 3.493686 2.126967 1.345048 2.580674 3.794635 16 C 2.943246 1.633477 2.097078 3.499398 4.269519 17 H 4.347686 3.536533 4.049421 5.248705 5.932350 18 H 4.487940 3.857805 3.295637 3.722034 4.648238 19 H 6.304950 5.207559 4.337464 4.865833 6.217743 20 H 5.285578 4.121046 2.819720 3.116580 4.637941 21 H 5.600849 4.153305 3.295318 4.173518 5.611521 22 H 6.042384 4.757802 4.304580 5.299768 6.585580 23 H 5.532371 4.767439 4.551495 5.309744 6.240157 24 H 3.136761 2.804172 3.276896 4.159297 4.564498 25 H 1.103270 2.189607 3.371430 3.993451 3.515256 26 H 2.174929 3.015590 3.069846 2.798040 2.168377 27 H 2.855277 3.269853 2.929134 2.171205 1.106641 28 H 3.978315 3.460826 2.139296 1.107895 2.186449 29 H 3.600409 2.281314 2.954295 4.416810 5.162709 30 H 2.127028 1.115121 2.193674 3.352588 3.600361 6 7 8 9 10 6 C 0.000000 7 H 2.157752 0.000000 8 H 2.955770 4.457828 0.000000 9 H 2.176738 3.898706 2.396338 0.000000 10 H 1.106565 2.381285 3.904578 2.481505 0.000000 11 C 4.293537 4.561202 4.089752 5.670932 5.251483 12 C 4.959785 5.694985 3.812935 5.830966 5.981653 13 C 5.766608 6.356708 4.019906 6.295491 6.856652 14 C 5.212237 5.656214 3.300823 5.506159 6.316200 15 C 3.976934 4.201974 2.822092 4.641508 5.063985 16 C 3.893204 3.677914 3.796798 5.218048 4.886029 17 H 5.215035 5.206667 5.190699 6.731381 6.102386 18 H 4.422564 5.555343 3.065234 5.055225 5.417419 19 H 6.403035 7.236606 4.286559 6.654397 7.480763 20 H 5.275941 6.018505 2.840446 5.125023 6.356292 21 H 6.052076 6.206809 4.236569 6.334469 7.140630 22 H 6.564249 6.877210 5.044212 7.262707 7.645228 23 H 5.814679 6.570123 4.781154 6.749693 6.775264 24 H 3.683684 4.167275 4.027360 5.252754 4.530552 25 H 2.178326 1.769111 4.424122 4.336435 2.564396 26 H 1.107028 3.054479 2.786886 2.498717 1.771269 27 H 2.176045 2.793448 3.066986 1.770454 2.503574 28 H 3.488828 4.360982 1.770955 2.614706 4.324108 29 H 4.774183 4.116440 4.814597 6.169320 5.696032 30 H 3.359841 2.168119 4.191736 4.704490 4.113722 11 12 13 14 15 11 C 0.000000 12 C 1.554452 0.000000 13 C 2.631569 1.541256 0.000000 14 C 3.116417 2.568824 1.542636 0.000000 15 C 2.451641 2.638375 2.429002 1.467614 0.000000 16 C 1.535624 2.601808 2.991145 2.693780 1.528949 17 H 1.104669 2.181348 3.120494 3.822340 3.303141 18 H 2.172276 1.108149 2.162930 2.854950 2.839495 19 H 3.560251 2.172452 1.105405 2.178727 3.309131 20 H 3.919735 3.158864 2.197522 1.108668 2.126225 21 H 3.848725 3.445870 2.193144 1.107795 2.137540 22 H 2.938027 2.174032 1.105814 2.174247 3.011838 23 H 2.174702 1.106136 2.166078 3.509590 3.717742 24 H 1.107039 2.170236 3.511293 3.935644 3.090331 25 H 3.463005 4.696379 5.708854 5.440813 4.063505 26 H 3.907884 4.392995 5.382178 5.094584 4.018329 27 H 5.601258 6.092337 6.408465 5.370156 4.263690 28 H 5.039025 4.988900 4.815185 3.586786 3.039702 29 H 2.192863 3.312912 3.477595 3.199923 2.257849 30 H 3.576978 4.667891 4.921615 4.070133 2.664338 16 17 18 19 20 16 C 0.000000 17 H 2.168266 0.000000 18 H 3.074189 3.029904 0.000000 19 H 4.043364 4.047726 2.453923 0.000000 20 H 3.553356 4.746588 3.083994 2.346193 0.000000 21 H 3.211811 4.356639 3.902005 2.761244 1.769178 22 H 3.266735 3.047122 3.074716 1.770589 3.017146 23 H 3.494950 2.344236 1.771523 2.489501 4.076960 24 H 2.165892 1.770146 2.322311 4.303999 4.567324 25 H 3.159151 4.016639 4.581389 6.576022 5.921751 26 H 3.911046 4.847809 3.724852 5.921069 5.139145 27 H 4.718586 6.571694 5.592338 6.987607 5.197595 28 H 4.206605 6.074616 4.507419 5.187963 3.089361 29 H 1.096677 2.311682 3.997209 4.580646 4.192636 30 H 2.185282 4.141773 4.854951 5.906351 4.653848 21 22 23 24 25 21 H 0.000000 22 H 2.331281 0.000000 23 H 4.274689 2.466576 0.000000 24 H 4.781043 3.964208 2.635909 0.000000 25 H 6.156306 6.209252 5.379987 2.778675 0.000000 26 H 6.055940 6.233703 5.132203 3.156060 2.416102 27 H 5.980622 7.212675 7.114337 5.336186 3.885308 28 H 4.154849 5.683853 6.059103 5.158601 4.973363 29 H 3.376520 3.410252 4.050052 2.934153 3.729475 30 H 4.365246 5.245736 5.621907 3.746620 2.785677 26 27 28 29 30 26 H 0.000000 27 H 3.085595 0.000000 28 H 3.854397 2.414061 0.000000 29 H 4.897828 5.457047 4.997807 0.000000 30 H 3.980141 3.531646 3.865299 2.330514 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): 1.7060370 0.7011223 0.6132000 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 418.8399392104 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\TS IRC.chk" B after Tr= 0.000122 -0.000353 -0.000082 Rot= 1.000000 0.000034 -0.000021 -0.000048 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) = 0.331921005746E-01 A.U. after 12 cycles NFock= 11 Conv=0.32D-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=8.16D-03 Max=7.05D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.91D-04 Max=1.28D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.49D-04 Max=2.60D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.15D-05 Max=5.47D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.57D-06 Max=9.76D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.12D-06 Max=1.39D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=2.13D-07 Max=1.92D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 32 RMS=3.08D-08 Max=2.84D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.50D-09 Max=3.52D-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 0.009100243 -0.003639732 0.003324175 2 6 0.001317673 0.004240940 0.000928605 3 6 -0.000539230 0.006854605 -0.000433600 4 6 -0.003882212 0.005738706 -0.002806044 5 6 -0.001050274 -0.002512412 -0.002537847 6 6 0.005584099 -0.002261955 -0.000738712 7 1 0.000723454 -0.001179116 0.000489693 8 1 -0.000435670 0.000820239 -0.000267280 9 1 -0.000371994 -0.000398420 -0.000238000 10 1 0.000550720 -0.000484933 -0.000090899 11 6 -0.003326263 -0.001486163 -0.000644405 12 6 -0.002864975 -0.001616975 -0.001224910 13 6 0.001203787 -0.004058402 -0.000774028 14 6 0.002083035 -0.001637402 0.000601721 15 6 -0.000819176 0.002109989 0.002023798 16 6 -0.007694954 0.000780706 0.002823614 17 1 -0.000025360 0.000229910 -0.000661943 18 1 -0.000252432 0.000066882 -0.000269691 19 1 0.000283557 -0.000487514 -0.000044563 20 1 0.000444891 -0.000077848 0.000105656 21 1 0.000097499 -0.000228752 -0.000010566 22 1 -0.000026684 -0.000504793 -0.000088610 23 1 -0.000434482 -0.000210342 0.000063604 24 1 0.000194594 -0.000666061 0.000131668 25 1 0.001507047 -0.000011309 0.000647135 26 1 0.000428321 0.000188628 0.000009083 27 1 -0.000138362 -0.000544111 -0.000222314 28 1 -0.000757138 0.000382728 -0.000345383 29 1 -0.000735246 -0.000043804 0.000195129 30 1 -0.000164468 0.000636714 0.000054913 ------------------------------------------------------------------- Cartesian Forces: Max 0.009100243 RMS 0.002165412 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 = 0.000000144 at pt 33 Maximum DWI gradient std dev = 0.001788721 at pt 36 Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17514 NET REACTION COORDINATE UP TO THIS POINT = 4.55878 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.104132 -1.334676 -0.247659 2 6 0 -0.846334 -0.810848 -0.946782 3 6 0 -0.490166 0.618645 -0.574638 4 6 0 -1.304452 1.615344 0.134835 5 6 0 -2.717213 1.088826 0.421122 6 6 0 -2.702144 -0.394024 0.824114 7 1 0 -2.876348 -1.477912 -1.033857 8 1 0 -0.793075 1.849065 1.097549 9 1 0 -3.181016 1.690493 1.225063 10 1 0 -3.735140 -0.720041 1.050658 11 6 0 1.406267 -1.559328 0.488929 12 6 0 2.227596 -0.489500 1.261337 13 6 0 2.964157 0.560529 0.406636 14 6 0 2.021679 1.312334 -0.555446 15 6 0 0.834303 0.473974 -0.758211 16 6 0 0.754628 -1.053738 -0.805983 17 1 0 2.062730 -2.416609 0.254520 18 1 0 1.541689 0.041528 1.950972 19 1 0 3.468611 1.283753 1.073280 20 1 0 1.733220 2.297584 -0.136705 21 1 0 2.533390 1.527751 -1.514068 22 1 0 3.761965 0.064605 -0.176654 23 1 0 2.967019 -1.009426 1.898934 24 1 0 0.620047 -1.945103 1.165689 25 1 0 -1.930344 -2.331097 0.193439 26 1 0 -2.127183 -0.508529 1.763236 27 1 0 -3.351635 1.226490 -0.475070 28 1 0 -1.348991 2.573182 -0.419896 29 1 0 1.169168 -1.556929 -1.688562 30 1 0 -1.040239 -0.916675 -2.040362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531413 0.000000 3 C 2.554851 1.519473 0.000000 4 C 3.080326 2.695584 1.469633 0.000000 5 C 2.587759 2.996684 2.484421 1.534626 0.000000 6 C 1.546332 2.598817 2.806217 2.542874 1.536709 7 H 1.111279 2.138578 3.209408 3.661274 2.954730 8 H 3.696574 3.355184 2.098069 1.114876 2.176654 9 H 3.532738 4.052698 3.410052 2.171575 1.106091 10 H 2.173383 3.513292 3.868272 3.492993 2.168983 11 C 3.593874 2.774112 3.077532 4.189501 4.901062 12 C 4.664254 3.798434 3.461939 4.263184 5.258157 13 C 5.450455 4.269924 3.591465 4.405398 5.705898 14 C 4.911590 3.589783 2.605943 3.410491 4.843629 15 C 3.488019 2.123880 1.344934 2.583510 3.792378 16 C 2.926288 1.625391 2.097593 3.499849 4.260287 17 H 4.334225 3.533305 4.051857 5.254415 5.929898 18 H 4.474363 3.850477 3.292446 3.725019 4.644946 19 H 6.297342 5.204494 4.339345 4.875731 6.223160 20 H 5.284968 4.119790 2.820295 3.125162 4.645280 21 H 5.594988 4.148903 3.294070 4.177988 5.613061 22 H 6.031096 4.753518 4.306503 5.307579 6.586813 23 H 5.516359 4.762267 4.552065 5.314784 6.236753 24 H 3.129110 2.810577 3.291521 4.176498 4.571259 25 H 1.103460 2.187770 3.371207 3.996194 3.516657 26 H 2.174109 3.012668 3.068550 2.799895 2.168167 27 H 2.857893 3.263402 2.927011 2.171209 1.106617 28 H 3.983875 3.461493 2.140500 1.107775 2.186929 29 H 3.583307 2.273570 2.954207 4.416659 5.153129 30 H 2.126118 1.115668 2.192746 3.348493 3.590707 6 7 8 9 10 6 C 0.000000 7 H 2.158058 0.000000 8 H 2.958168 4.466731 0.000000 9 H 2.176072 3.903118 2.396595 0.000000 10 H 1.106658 2.378465 3.906181 2.479545 0.000000 11 C 4.283611 4.546020 4.101788 5.669779 5.239658 12 C 4.950012 5.682880 3.823633 5.831533 5.970910 13 C 5.761287 6.351516 4.031684 6.301571 6.850928 14 C 5.208584 5.657298 3.308068 5.511920 6.312772 15 C 3.970343 4.201758 2.825434 4.640698 5.057419 16 C 3.878364 3.662763 3.800668 5.210109 4.869957 17 H 5.207620 5.189948 5.202143 6.731056 6.093232 18 H 4.412440 5.544091 3.073539 5.054698 5.406984 19 H 6.399627 7.233624 4.299085 6.663784 7.477281 20 H 5.276398 6.025559 2.847230 5.135434 6.357582 21 H 6.047407 6.207244 4.241362 6.339066 7.136166 22 H 6.557178 6.868868 5.055321 7.267276 7.637313 23 H 5.802876 6.554821 4.790772 6.748482 6.761823 24 H 3.682319 4.157048 4.049354 5.260149 4.525668 25 H 2.178458 1.768927 4.425443 4.336083 2.566635 26 H 1.107087 3.053634 2.789486 2.497177 1.771449 27 H 2.176186 2.802130 3.067076 1.770553 2.502780 28 H 3.490401 4.372772 1.770883 2.615597 4.324530 29 H 4.759510 4.098912 4.818049 6.161092 5.679432 30 H 3.352658 2.167795 4.190094 4.695024 4.105553 11 12 13 14 15 11 C 0.000000 12 C 1.554262 0.000000 13 C 2.632031 1.541297 0.000000 14 C 3.117033 2.567042 1.542425 0.000000 15 C 2.452921 2.635929 2.429123 1.467591 0.000000 16 C 1.535269 2.600348 2.993045 2.695642 1.530534 17 H 1.104908 2.180507 3.114331 3.816116 3.300019 18 H 2.172245 1.108177 2.162811 2.850872 2.833210 19 H 3.560596 2.172535 1.105415 2.178802 3.309030 20 H 3.920980 3.157018 2.197222 1.108725 2.126000 21 H 3.848696 3.444660 2.193212 1.107794 2.137444 22 H 2.937597 2.174658 1.105742 2.174604 3.012805 23 H 2.174041 1.106164 2.166038 3.508307 3.716096 24 H 1.106782 2.170747 3.514143 3.941798 3.098262 25 H 3.437429 4.671227 5.688857 5.427145 4.051831 26 H 3.900424 4.383648 5.376337 5.089685 4.011659 27 H 5.597116 6.089955 6.411718 5.374601 4.262455 28 H 5.049263 4.999854 4.830856 3.601324 3.047606 29 H 2.190363 3.310827 3.477853 3.200530 2.258817 30 H 3.577108 4.665023 4.919869 4.068021 2.663029 16 17 18 19 20 16 C 0.000000 17 H 2.166383 0.000000 18 H 3.069181 3.031810 0.000000 19 H 4.044898 4.042221 2.454892 0.000000 20 H 3.554846 4.741861 3.079751 2.345953 0.000000 21 H 3.213949 4.348264 3.898568 2.761981 1.769193 22 H 3.269682 3.038048 3.075215 1.770513 3.017216 23 H 3.494740 2.345634 1.771660 2.488367 4.074604 24 H 2.167978 1.770277 2.326541 4.306781 4.575562 25 H 3.136808 3.994457 4.557772 6.556675 5.912308 26 H 3.899099 4.844829 3.714624 5.916183 5.136804 27 H 4.708538 6.566568 5.588777 6.994027 5.207444 28 H 4.210561 6.082162 4.515121 5.205909 3.107439 29 H 1.097265 2.305010 3.992498 4.580904 4.193290 30 H 2.182664 4.140615 4.849252 5.904776 4.652681 21 22 23 24 25 21 H 0.000000 22 H 2.332137 0.000000 23 H 4.274796 2.468511 0.000000 24 H 4.785675 3.963894 2.630858 0.000000 25 H 6.142574 6.186982 5.351607 2.756585 0.000000 26 H 6.050463 6.226855 5.120567 3.157227 2.413455 27 H 5.983627 7.214036 7.110598 5.340913 3.888881 28 H 4.166896 5.698596 6.069596 5.177460 4.976556 29 H 3.377395 3.411427 4.049957 2.932398 3.707861 30 H 4.361540 5.243803 5.620032 3.754061 2.789756 26 27 28 29 30 26 H 0.000000 27 H 3.085383 0.000000 28 H 3.855982 2.413960 0.000000 29 H 4.886714 5.445882 5.000845 0.000000 30 H 3.976856 3.519353 3.860096 2.327051 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): 1.7055980 0.7025243 0.6137307 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 418.9437233375 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\TS IRC.chk" B after Tr= 0.000118 -0.000373 -0.000072 Rot= 1.000000 0.000055 -0.000022 -0.000049 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) = 0.320623652328E-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=8.15D-03 Max=7.06D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.90D-04 Max=1.29D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.48D-04 Max=2.57D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.15D-05 Max=5.43D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.55D-06 Max=9.58D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.10D-06 Max=1.36D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=2.11D-07 Max=1.88D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 31 RMS=3.06D-08 Max=2.82D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.43D-09 Max=3.32D-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 0.007988759 -0.003476337 0.003436266 2 6 0.000530510 0.004374225 0.000476509 3 6 -0.000524514 0.006153390 -0.000267986 4 6 -0.003804967 0.005309995 -0.002864631 5 6 -0.001091653 -0.002482811 -0.002492183 6 6 0.005061684 -0.002058728 -0.000246227 7 1 0.000623036 -0.001201545 0.000552827 8 1 -0.000434207 0.000816881 -0.000284348 9 1 -0.000368491 -0.000360111 -0.000260587 10 1 0.000513431 -0.000433262 0.000014177 11 6 -0.002955664 -0.001469753 -0.000619184 12 6 -0.002741310 -0.001684504 -0.000865926 13 6 0.001033335 -0.004149964 -0.000730068 14 6 0.002037011 -0.001532450 0.000542378 15 6 -0.000742841 0.002103799 0.001990390 16 6 -0.005563494 0.001282805 0.002071251 17 1 -0.000067230 0.000144083 -0.000518437 18 1 -0.000256623 0.000055397 -0.000252393 19 1 0.000281056 -0.000493354 -0.000055062 20 1 0.000450568 -0.000066999 0.000090658 21 1 0.000101338 -0.000236237 -0.000014641 22 1 -0.000054643 -0.000525144 -0.000091364 23 1 -0.000419868 -0.000189768 0.000104219 24 1 0.000089787 -0.000541984 0.000051809 25 1 0.001463455 0.000037727 0.000664528 26 1 0.000431013 0.000201997 0.000018771 27 1 -0.000126109 -0.000558037 -0.000229519 28 1 -0.000737359 0.000320783 -0.000389884 29 1 -0.000529565 0.000056722 0.000130462 30 1 -0.000186446 0.000603183 0.000038194 ------------------------------------------------------------------- Cartesian Forces: Max 0.007988759 RMS 0.001955495 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 = 0.000000065 at pt 33 Maximum DWI gradient std dev = 0.001888097 at pt 72 Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17519 NET REACTION COORDINATE UP TO THIS POINT = 4.73397 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.094325 -1.339019 -0.243125 2 6 0 -0.845920 -0.805198 -0.946387 3 6 0 -0.490839 0.626209 -0.574888 4 6 0 -1.309344 1.621943 0.131077 5 6 0 -2.718667 1.085630 0.417918 6 6 0 -2.695884 -0.396557 0.824085 7 1 0 -2.867748 -1.496497 -1.025366 8 1 0 -0.799710 1.861649 1.093127 9 1 0 -3.186722 1.685284 1.220929 10 1 0 -3.727527 -0.726413 1.051565 11 6 0 1.402622 -1.561171 0.488099 12 6 0 2.224121 -0.491719 1.260413 13 6 0 2.965405 0.555101 0.405726 14 6 0 2.024305 1.310420 -0.554753 15 6 0 0.833389 0.476726 -0.755651 16 6 0 0.748427 -1.051806 -0.803746 17 1 0 2.061519 -2.415056 0.247350 18 1 0 1.537692 0.042314 1.947247 19 1 0 3.472986 1.276122 1.072386 20 1 0 1.740220 2.296691 -0.135358 21 1 0 2.535009 1.524071 -1.514310 22 1 0 3.760946 0.056337 -0.178107 23 1 0 2.960670 -1.012277 1.900816 24 1 0 0.620614 -1.952666 1.166085 25 1 0 -1.908059 -2.330699 0.204019 26 1 0 -2.120492 -0.505311 1.763705 27 1 0 -3.353581 1.217796 -0.478734 28 1 0 -1.360232 2.577802 -0.426303 29 1 0 1.162225 -1.555377 -1.687006 30 1 0 -1.043257 -0.907636 -2.039982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529071 0.000000 3 C 2.557998 1.520862 0.000000 4 C 3.086020 2.695682 1.469633 0.000000 5 C 2.589537 2.990608 2.481924 1.534960 0.000000 6 C 1.545653 2.593053 2.804531 2.545014 1.536999 7 H 1.111253 2.138204 3.218463 3.672962 2.961870 8 H 3.702145 3.357652 2.098568 1.114776 2.177271 9 H 3.533156 4.047111 3.407988 2.171714 1.106113 10 H 2.172292 3.507374 3.866663 3.494236 2.168595 11 C 3.579481 2.772217 3.082170 4.196956 4.898521 12 C 4.650540 3.793862 3.462528 4.269466 5.256327 13 C 5.441467 4.266711 3.593367 4.414415 5.708789 14 C 4.907113 3.587118 2.606627 3.417693 4.846897 15 C 3.482976 2.121271 1.344842 2.586332 3.790136 16 C 2.911706 1.619601 2.098545 3.501036 4.252274 17 H 4.320817 3.531268 4.054615 5.260570 5.927400 18 H 4.460646 3.843566 3.288927 3.728179 4.641546 19 H 6.290031 5.201951 4.341406 4.886341 6.229059 20 H 5.285238 4.119176 2.821582 3.134663 4.653435 21 H 5.589627 4.144721 3.293088 4.182813 5.614877 22 H 6.019589 4.749286 4.308117 5.315502 6.587873 23 H 5.500566 4.758107 4.552655 5.320162 6.233384 24 H 3.119829 2.816015 3.304075 4.192113 4.576220 25 H 1.103659 2.186029 3.370239 3.998395 3.517690 26 H 2.173274 3.009828 3.066777 2.801544 2.167959 27 H 2.859814 3.255697 2.924809 2.171200 1.106603 28 H 3.989227 3.461169 2.141643 1.107668 2.187380 29 H 3.568855 2.268024 2.954445 4.416949 5.144603 30 H 2.125919 1.115969 2.191882 3.344109 3.580695 6 7 8 9 10 6 C 0.000000 7 H 2.158674 0.000000 8 H 2.960971 4.476822 0.000000 9 H 2.175423 3.907852 2.396929 0.000000 10 H 1.106725 2.376108 3.907929 2.477384 0.000000 11 C 4.273987 4.531095 4.114855 5.669091 5.228073 12 C 4.940231 5.671110 3.835346 5.832506 5.959934 13 C 5.755941 6.346869 4.044215 6.307974 6.845051 14 C 5.205300 5.659721 3.315784 5.518005 6.309716 15 C 3.964083 4.202947 2.828958 4.639911 5.051289 16 C 3.865549 3.650149 3.805664 5.203496 4.856154 17 H 5.199985 5.173125 5.214612 6.730875 6.083694 18 H 4.401961 5.532835 3.082686 5.054402 5.395898 19 H 6.396441 7.231382 4.312679 6.673919 7.473819 20 H 5.277607 6.034381 2.854765 5.146659 6.359576 21 H 6.043106 6.209080 4.246532 6.343952 7.132163 22 H 6.549821 6.860665 5.067028 7.271923 7.629025 23 H 5.790947 6.539684 4.801279 6.747557 6.747958 24 H 3.679347 4.144782 4.070828 5.266260 4.519197 25 H 2.178545 1.768696 4.426594 4.335574 2.569540 26 H 1.107153 3.052828 2.792247 2.496028 1.771607 27 H 2.176244 2.811089 3.067173 1.770661 2.502318 28 H 3.492026 4.385360 1.770799 2.616492 4.325045 29 H 4.746941 4.084350 4.822281 6.153967 5.665388 30 H 3.345931 2.169094 4.188631 4.685212 4.098269 11 12 13 14 15 11 C 0.000000 12 C 1.554045 0.000000 13 C 2.632049 1.541371 0.000000 14 C 3.117702 2.565630 1.542302 0.000000 15 C 2.454377 2.633730 2.429080 1.467545 0.000000 16 C 1.535021 2.598484 2.993319 2.696289 1.531646 17 H 1.105090 2.179899 3.108685 3.811027 3.297987 18 H 2.172216 1.108204 2.162776 2.846909 2.826732 19 H 3.560622 2.172621 1.105417 2.178860 3.308811 20 H 3.922471 3.155562 2.197040 1.108750 2.125884 21 H 3.848462 3.443711 2.193326 1.107797 2.137289 22 H 2.936299 2.175210 1.105673 2.174973 3.013449 23 H 2.173607 1.106166 2.166101 3.507353 3.714738 24 H 1.106558 2.171289 3.516402 3.947070 3.104881 25 H 3.410789 4.644645 5.667378 5.412668 4.039571 26 H 3.892859 4.373688 5.369816 5.084434 4.004618 27 H 5.592754 6.087514 6.414905 5.379221 4.261054 28 H 5.059703 5.011443 4.847136 3.616331 3.055317 29 H 2.188356 3.308514 3.476363 3.199683 2.259424 30 H 3.577797 4.662762 4.918379 4.066401 2.662285 16 17 18 19 20 16 C 0.000000 17 H 2.165055 0.000000 18 H 3.063984 3.033597 0.000000 19 H 4.045039 4.037043 2.456222 0.000000 20 H 3.555676 4.738171 3.075789 2.345780 0.000000 21 H 3.214329 4.341009 3.895205 2.762657 1.769220 22 H 3.270271 3.029331 3.075742 1.770461 3.017342 23 H 3.494316 2.347384 1.771775 2.487074 4.072442 24 H 2.169820 1.770334 2.330492 4.309278 4.583046 25 H 3.115779 3.970710 4.532465 6.535967 5.902360 26 H 3.888594 4.841041 3.703497 5.910873 5.134467 27 H 4.699276 6.561106 5.584952 7.000813 5.218115 28 H 4.214613 6.090223 4.523318 5.224982 3.126736 29 H 1.097706 2.299893 3.987654 4.579437 4.192865 30 H 2.181559 4.140512 4.843728 5.903566 4.652209 21 22 23 24 25 21 H 0.000000 22 H 2.332939 0.000000 23 H 4.275200 2.470689 0.000000 24 H 4.789271 3.962907 2.626790 0.000000 25 H 6.128030 6.162920 5.321831 2.731788 0.000000 26 H 6.044622 6.219116 5.108231 3.156842 2.410351 27 H 5.986794 7.214974 7.106705 5.343358 3.891979 28 H 4.179355 5.713656 6.080654 5.194669 4.979036 29 H 3.375997 3.409948 4.049917 2.931093 3.688325 30 H 4.358155 5.241774 5.618922 3.760242 2.794375 26 27 28 29 30 26 H 0.000000 27 H 3.085148 0.000000 28 H 3.857423 2.413670 0.000000 29 H 4.877117 5.435339 5.003532 0.000000 30 H 3.973705 3.506073 3.853921 2.325578 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): 1.7051262 0.7037990 0.6142052 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 419.0339915413 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\TS IRC.chk" B after Tr= 0.000109 -0.000381 -0.000064 Rot= 1.000000 0.000073 -0.000022 -0.000048 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) = 0.310189861127E-01 A.U. after 11 cycles NFock= 10 Conv=0.82D-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=8.14D-03 Max=7.07D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.89D-04 Max=1.29D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.47D-04 Max=2.54D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.15D-05 Max=5.39D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.54D-06 Max=9.43D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.09D-06 Max=1.35D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=2.09D-07 Max=1.85D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 31 RMS=3.03D-08 Max=2.81D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.38D-09 Max=3.15D-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 0.007136552 -0.003255830 0.003514904 2 6 0.000108139 0.004279426 0.000153001 3 6 -0.000504597 0.005514955 -0.000121146 4 6 -0.003734619 0.004861207 -0.002915305 5 6 -0.001141860 -0.002430029 -0.002439014 6 6 0.004593913 -0.001847008 0.000183616 7 1 0.000556140 -0.001184404 0.000593345 8 1 -0.000432964 0.000804598 -0.000299244 9 1 -0.000363894 -0.000321144 -0.000280040 10 1 0.000479603 -0.000389037 0.000097451 11 6 -0.002677781 -0.001376133 -0.000664442 12 6 -0.002609715 -0.001726694 -0.000569848 13 6 0.000895876 -0.004197679 -0.000666111 14 6 0.002005407 -0.001412443 0.000533152 15 6 -0.000669364 0.002143846 0.001949672 16 6 -0.004064442 0.001661064 0.001405232 17 1 -0.000103141 0.000079414 -0.000411265 18 1 -0.000254594 0.000043622 -0.000232978 19 1 0.000282020 -0.000497160 -0.000063010 20 1 0.000456040 -0.000055814 0.000081746 21 1 0.000106414 -0.000238728 -0.000013807 22 1 -0.000080038 -0.000540130 -0.000093945 23 1 -0.000405259 -0.000176642 0.000133095 24 1 0.000004109 -0.000432904 -0.000010974 25 1 0.001403247 0.000081272 0.000667399 26 1 0.000425656 0.000215967 0.000030331 27 1 -0.000116085 -0.000566460 -0.000233950 28 1 -0.000714671 0.000260659 -0.000427710 29 1 -0.000377292 0.000138068 0.000072311 30 1 -0.000202799 0.000564142 0.000027533 ------------------------------------------------------------------- Cartesian Forces: Max 0.007136552 RMS 0.001798901 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 = 0.000000033 at pt 27 Maximum DWI gradient std dev = 0.002233948 at pt 17 Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17525 NET REACTION COORDINATE UP TO THIS POINT = 4.90922 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.084874 -1.343314 -0.238191 2 6 0 -0.845893 -0.799399 -0.946329 3 6 0 -0.491528 0.633448 -0.574972 4 6 0 -1.314476 1.628368 0.127001 5 6 0 -2.720293 1.082303 0.414575 6 6 0 -2.689798 -0.398967 0.824598 7 1 0 -2.859536 -1.515818 -1.015875 8 1 0 -0.806759 1.874828 1.088213 9 1 0 -3.192736 1.680351 1.216232 10 1 0 -3.719922 -0.732559 1.053717 11 6 0 1.399053 -1.562978 0.487117 12 6 0 2.220588 -0.494133 1.259785 13 6 0 2.966570 0.549268 0.404852 14 6 0 2.027071 1.308547 -0.553998 15 6 0 0.832508 0.479734 -0.752984 16 6 0 0.743551 -1.049301 -0.802203 17 1 0 2.059642 -2.414243 0.241202 18 1 0 1.533498 0.042964 1.943602 19 1 0 3.477695 1.267936 1.071333 20 1 0 1.747765 2.295927 -0.134011 21 1 0 2.536827 1.520146 -1.514523 22 1 0 3.759484 0.047307 -0.179703 23 1 0 2.954133 -1.015173 1.903202 24 1 0 0.620019 -1.959070 1.165551 25 1 0 -1.885325 -2.329725 0.215314 26 1 0 -2.113484 -0.501649 1.764418 27 1 0 -3.355530 1.208421 -0.482713 28 1 0 -1.371850 2.581803 -0.433716 29 1 0 1.156958 -1.552550 -1.686233 30 1 0 -1.046689 -0.898672 -2.039703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527213 0.000000 3 C 2.561203 1.522015 0.000000 4 C 3.091565 2.695489 1.469652 0.000000 5 C 2.591038 2.984332 2.479530 1.535320 0.000000 6 C 1.545071 2.587763 2.803047 2.547203 1.537273 7 H 1.111149 2.138423 3.228189 3.685008 2.969142 8 H 3.708013 3.360414 2.099186 1.114651 2.177957 9 H 3.533448 4.041472 3.406016 2.171862 1.106127 10 H 2.171504 3.502099 3.865376 3.495561 2.168290 11 C 3.565399 2.770849 3.086522 4.204475 4.896099 12 C 4.637029 3.789912 3.463140 4.276083 5.254696 13 C 5.432537 4.263739 3.595216 4.423688 5.711798 14 C 4.903080 3.584868 2.607592 3.425198 4.850441 15 C 3.478453 2.119102 1.344763 2.589069 3.787965 16 C 2.899058 1.615411 2.099689 3.502685 4.245291 17 H 4.307402 3.529884 4.057465 5.266917 5.924835 18 H 4.446864 3.837027 3.285212 3.731555 4.638199 19 H 6.282965 5.199831 4.343688 4.897609 6.235451 20 H 5.286213 4.119218 2.823600 3.145009 4.662335 21 H 5.584671 4.140764 3.292403 4.187941 5.616977 22 H 6.007809 4.744905 4.309397 5.323429 6.588770 23 H 5.484964 4.754638 4.553227 5.325807 6.230130 24 H 3.109034 2.820243 3.314529 4.206016 4.579476 25 H 1.103854 2.184430 3.368623 4.000022 3.518354 26 H 2.172478 3.007257 3.064626 2.802948 2.167762 27 H 2.861068 3.247239 2.922605 2.171177 1.106597 28 H 3.994143 3.460047 2.142664 1.107580 2.187784 29 H 3.556695 2.264090 2.954824 4.417470 5.137014 30 H 2.126260 1.116083 2.191126 3.339499 3.570531 6 7 8 9 10 6 C 0.000000 7 H 2.159516 0.000000 8 H 2.964030 4.487489 0.000000 9 H 2.174830 3.912648 2.397310 0.000000 10 H 1.106767 2.374230 3.909754 2.475171 0.000000 11 C 4.264683 4.516281 4.128611 5.668802 5.216756 12 C 4.930552 5.659517 3.847888 5.833897 5.948863 13 C 5.750638 6.342441 4.057352 6.314644 6.839100 14 C 5.202402 5.662976 3.323871 5.524340 6.307043 15 C 3.958223 4.205060 2.832577 4.639168 5.045636 16 C 3.854517 3.639441 3.811517 5.198021 4.844311 17 H 5.192193 5.156135 5.227792 6.730813 6.073845 18 H 4.391322 5.521509 3.092607 5.054443 5.384400 19 H 6.393545 7.229538 4.327256 6.684738 7.470474 20 H 5.279522 6.044362 2.862996 5.158550 6.362234 21 H 6.039213 6.211800 4.252011 6.349061 7.128635 22 H 6.542249 6.852297 5.079175 7.276595 7.620435 23 H 5.779019 6.524600 4.812547 6.746982 6.733833 24 H 3.674924 4.130666 4.091509 5.271153 4.511311 25 H 2.178585 1.768435 4.427587 4.334959 2.572859 26 H 1.107223 3.052075 2.795071 2.495278 1.771739 27 H 2.176226 2.819885 3.067270 1.770772 2.502159 28 H 3.493613 4.398024 1.770709 2.617359 4.325609 29 H 4.736302 4.072217 4.827075 6.147827 5.653642 30 H 3.339721 2.171522 4.187330 4.675253 4.091823 11 12 13 14 15 11 C 0.000000 12 C 1.553822 0.000000 13 C 2.631627 1.541456 0.000000 14 C 3.118330 2.564548 1.542256 0.000000 15 C 2.455910 2.631809 2.428917 1.467483 0.000000 16 C 1.534893 2.596468 2.992360 2.696011 1.532411 17 H 1.105217 2.179504 3.103498 3.806911 3.296872 18 H 2.172204 1.108229 2.162820 2.843117 2.820236 19 H 3.560355 2.172721 1.105409 2.178912 3.308536 20 H 3.924098 3.154467 2.196970 1.108747 2.125883 21 H 3.847953 3.442979 2.193463 1.107806 2.137077 22 H 2.934161 2.175657 1.105614 2.175334 3.013774 23 H 2.173398 1.106145 2.166260 3.506700 3.713672 24 H 1.106370 2.171806 3.518057 3.951450 3.110256 25 H 3.383625 4.617233 5.644946 5.397750 4.027068 26 H 3.885336 4.363358 5.362816 5.078982 3.997411 27 H 5.588138 6.085070 6.418038 5.384004 4.259542 28 H 5.070014 5.023438 4.863772 3.631571 3.062649 29 H 2.186818 3.306142 3.473467 3.197644 2.259734 30 H 3.578796 4.661049 4.917177 4.065359 2.662148 16 17 18 19 20 16 C 0.000000 17 H 2.164222 0.000000 18 H 3.058840 3.035269 0.000000 19 H 4.044164 4.032175 2.457907 0.000000 20 H 3.556047 4.735373 3.072170 2.345694 0.000000 21 H 3.213299 4.334708 3.891961 2.763239 1.769256 22 H 3.268931 3.020903 3.076273 1.770433 3.017515 23 H 3.493860 2.349417 1.771860 2.485700 4.070496 24 H 2.171404 1.770343 2.334084 4.311467 4.589735 25 H 3.096097 3.945957 4.506105 6.514439 5.892201 26 H 3.879448 4.836650 3.691774 5.905343 5.132222 27 H 4.690612 6.555290 5.581030 7.007965 5.229520 28 H 4.218485 6.098452 4.531930 5.244950 3.146989 29 H 1.098032 2.296162 3.982857 4.576585 4.191565 30 H 2.181526 4.141108 4.838468 5.902778 4.652537 21 22 23 24 25 21 H 0.000000 22 H 2.333643 0.000000 23 H 4.275842 2.473044 0.000000 24 H 4.791856 3.961249 2.623577 0.000000 25 H 6.113041 6.137604 5.291254 2.705011 0.000000 26 H 6.038584 6.210694 5.095460 3.155117 2.406999 27 H 5.990132 7.215499 7.102732 5.343666 3.894512 28 H 4.192018 5.728768 6.092088 5.210060 4.980763 29 H 3.372681 3.406217 4.050020 2.930227 3.670881 30 H 4.355237 5.239635 5.618421 3.765105 2.799344 26 27 28 29 30 26 H 0.000000 27 H 3.084901 0.000000 28 H 3.858690 2.413207 0.000000 29 H 4.869001 5.425308 5.005650 0.000000 30 H 3.970770 3.492107 3.846899 2.325630 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): 1.7046676 0.7049576 0.6146357 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 419.1139020891 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\TS IRC.chk" B after Tr= 0.000098 -0.000381 -0.000061 Rot= 1.000000 0.000089 -0.000022 -0.000045 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) = 0.300415973050E-01 A.U. after 11 cycles NFock= 10 Conv=0.77D-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=8.13D-03 Max=7.08D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.88D-04 Max=1.29D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.46D-04 Max=2.52D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.15D-05 Max=5.37D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.53D-06 Max=9.32D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.09D-06 Max=1.34D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=2.08D-07 Max=1.82D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 32 RMS=3.02D-08 Max=2.80D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.33D-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 0.006503047 -0.002998126 0.003567731 2 6 -0.000086315 0.004048921 -0.000052077 3 6 -0.000484313 0.004946553 -0.000003202 4 6 -0.003671927 0.004418779 -0.002954602 5 6 -0.001198900 -0.002361377 -0.002381960 6 6 0.004197584 -0.001638265 0.000539623 7 1 0.000513059 -0.001137862 0.000614644 8 1 -0.000431970 0.000784751 -0.000311321 9 1 -0.000358887 -0.000284734 -0.000295345 10 1 0.000450509 -0.000352858 0.000158481 11 6 -0.002484757 -0.001236463 -0.000752766 12 6 -0.002484107 -0.001748611 -0.000347378 13 6 0.000792613 -0.004204541 -0.000591483 14 6 0.001980139 -0.001288509 0.000562883 15 6 -0.000601586 0.002199635 0.001895184 16 6 -0.003022531 0.001927783 0.000849221 17 1 -0.000132677 0.000034473 -0.000335445 18 1 -0.000247439 0.000032202 -0.000212871 19 1 0.000284552 -0.000499087 -0.000067765 20 1 0.000459229 -0.000045977 0.000078962 21 1 0.000111669 -0.000235880 -0.000008820 22 1 -0.000101197 -0.000548680 -0.000095883 23 1 -0.000391302 -0.000170947 0.000149460 24 1 -0.000062349 -0.000342115 -0.000059584 25 1 0.001332682 0.000116246 0.000658529 26 1 0.000413993 0.000229599 0.000042685 27 1 -0.000108812 -0.000569624 -0.000235444 28 1 -0.000690268 0.000205152 -0.000457405 29 1 -0.000267280 0.000199673 0.000023403 30 1 -0.000212459 0.000519891 0.000022544 ------------------------------------------------------------------- Cartesian Forces: Max 0.006503047 RMS 0.001678837 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 = 0.000000024 at pt 26 Maximum DWI gradient std dev = 0.002582762 at pt 72 Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17530 NET REACTION COORDINATE UP TO THIS POINT = 5.08452 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.075682 -1.347461 -0.232910 2 6 0 -0.846043 -0.793655 -0.946499 3 6 0 -0.492224 0.640319 -0.574913 4 6 0 -1.319816 1.634528 0.122643 5 6 0 -2.722098 1.078893 0.411125 6 6 0 -2.683892 -0.401217 0.825609 7 1 0 -2.851512 -1.535284 -1.005644 8 1 0 -0.814178 1.888373 1.082863 9 1 0 -3.199005 1.675739 1.211039 10 1 0 -3.712354 -0.738495 1.056887 11 6 0 1.395512 -1.564672 0.485936 12 6 0 2.217029 -0.496707 1.259394 13 6 0 2.967673 0.543117 0.404039 14 6 0 2.029958 1.306745 -0.553134 15 6 0 0.831670 0.482994 -0.750255 16 6 0 0.739679 -1.046330 -0.801303 17 1 0 2.057166 -2.413989 0.235815 18 1 0 1.529219 0.043460 1.940097 19 1 0 3.482726 1.259271 1.070173 20 1 0 1.755764 2.295284 -0.132581 21 1 0 2.538839 1.516091 -1.514635 22 1 0 3.757622 0.037659 -0.181425 23 1 0 2.947462 -1.018189 1.905917 24 1 0 0.618418 -1.964402 1.164211 25 1 0 -1.862541 -2.328224 0.227064 26 1 0 -2.106306 -0.497549 1.765400 27 1 0 -3.357502 1.198495 -0.486940 28 1 0 -1.383705 2.585141 -0.442013 29 1 0 1.153020 -1.548646 -1.686190 30 1 0 -1.050431 -0.889992 -2.039453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525753 0.000000 3 C 2.564289 1.523006 0.000000 4 C 3.096774 2.695106 1.469675 0.000000 5 C 2.592263 2.978113 2.477288 1.535691 0.000000 6 C 1.544590 2.583034 2.801727 2.549338 1.537524 7 H 1.110994 2.139023 3.238058 3.696868 2.976223 8 H 3.713929 3.363420 2.099884 1.114509 2.178680 9 H 3.533636 4.036001 3.404171 2.172016 1.106132 10 H 2.170970 3.497476 3.864342 3.496897 2.168067 11 C 3.551494 2.769641 3.090459 4.211873 4.893745 12 C 4.623647 3.786364 3.463749 4.282947 5.253288 13 C 5.423598 4.260909 3.597038 4.433162 5.714945 14 C 4.899350 3.582987 2.608831 3.432944 4.854250 15 C 3.474321 2.117325 1.344689 2.591693 3.785916 16 C 2.887907 1.612279 2.100863 3.504597 4.239157 17 H 4.293904 3.528735 4.060230 5.273263 5.922188 18 H 4.433050 3.830806 3.281425 3.735190 4.635037 19 H 6.276063 5.198049 4.346220 4.909485 6.242332 20 H 5.287687 4.119879 2.826307 3.156094 4.671881 21 H 5.580014 4.137044 3.292020 4.193319 5.619355 22 H 5.995719 4.740269 4.310362 5.331306 6.589541 23 H 5.469458 4.751566 4.553747 5.331664 6.227043 24 H 3.096891 2.823188 3.323049 4.218283 4.581247 25 H 1.104038 2.182985 3.366480 4.001107 3.518687 26 H 2.171757 3.005052 3.062201 2.804099 2.167586 27 H 2.861728 3.238407 2.920465 2.171147 1.106600 28 H 3.998489 3.458301 2.143533 1.107512 2.188132 29 H 3.546408 2.261284 2.955221 4.418076 5.130226 30 H 2.126973 1.116066 2.190508 3.334730 3.560380 6 7 8 9 10 6 C 0.000000 7 H 2.160484 0.000000 8 H 2.967192 4.498224 0.000000 9 H 2.174315 3.917283 2.397715 0.000000 10 H 1.106788 2.372753 3.911589 2.473018 0.000000 11 C 4.255649 4.501432 4.142773 5.668829 5.205656 12 C 4.921007 5.647933 3.861085 5.835690 5.937764 13 C 5.745405 6.337970 4.070984 6.321550 6.833117 14 C 5.199851 5.666625 3.332250 5.530869 6.304706 15 C 3.952765 4.207671 2.836234 4.638496 5.040431 16 C 3.844978 3.630081 3.817989 5.193497 4.834070 17 H 5.184278 5.138916 5.241414 6.730844 6.063728 18 H 4.380654 5.510048 3.103234 5.054895 5.372671 19 H 6.390947 7.227802 4.342731 6.696178 7.467289 20 H 5.282026 6.054955 2.871844 5.170965 6.365450 21 H 6.035705 6.214970 4.257736 6.354340 7.125538 22 H 6.534511 6.843547 5.091652 7.281272 7.611594 23 H 5.767137 6.509430 4.824465 6.746789 6.719541 24 H 3.669257 4.114951 4.111304 5.274992 4.502216 25 H 2.178584 1.768159 4.428447 4.334289 2.576364 26 H 1.107291 3.051379 2.797869 2.494892 1.771845 27 H 2.176146 2.828185 3.067361 1.770880 2.502249 28 H 3.495095 4.410220 1.770620 2.618187 4.326183 29 H 4.727327 4.061969 4.832248 6.142533 5.643817 30 H 3.334018 2.174639 4.186165 4.665302 4.086087 11 12 13 14 15 11 C 0.000000 12 C 1.553601 0.000000 13 C 2.630811 1.541535 0.000000 14 C 3.118850 2.563726 1.542277 0.000000 15 C 2.457443 2.630156 2.428687 1.467418 0.000000 16 C 1.534855 2.594440 2.990510 2.695064 1.532939 17 H 1.105299 2.179276 3.098677 3.803556 3.296466 18 H 2.172222 1.108250 2.162933 2.839513 2.813852 19 H 3.559838 2.172844 1.105391 2.178971 3.308271 20 H 3.925761 3.153660 2.196992 1.108718 2.125997 21 H 3.847152 3.442405 2.193602 1.107822 2.136819 22 H 2.931279 2.175991 1.105566 2.175677 3.013816 23 H 2.173370 1.106106 2.166500 3.506290 3.712867 24 H 1.106217 2.172267 3.519163 3.955012 3.114547 25 H 3.356328 4.589450 5.622000 5.382681 4.014582 26 H 3.877952 4.352846 5.355516 5.073437 3.990199 27 H 5.583254 6.082662 6.421152 5.388954 4.257985 28 H 5.079969 5.035658 4.880590 3.646881 3.069515 29 H 2.185679 3.303810 3.469510 3.194698 2.259824 30 H 3.579863 4.659759 4.916260 4.064922 2.662597 16 17 18 19 20 16 C 0.000000 17 H 2.163764 0.000000 18 H 3.053898 3.036834 0.000000 19 H 4.042589 4.027557 2.459909 0.000000 20 H 3.556122 4.733266 3.068881 2.345706 0.000000 21 H 3.211203 4.329159 3.888850 2.763713 1.769299 22 H 3.266077 3.012676 3.076795 1.770424 3.017729 23 H 3.493442 2.351622 1.771915 2.484311 4.068750 24 H 2.172741 1.770323 2.337321 4.313371 4.595666 25 H 3.077717 3.920655 4.479219 6.492521 5.882032 26 H 3.871532 4.831860 3.679708 5.899749 5.130091 27 H 4.682409 6.549125 5.577155 7.015483 5.241565 28 H 4.222018 6.106582 4.540894 5.265623 3.167970 29 H 1.098270 2.293556 3.978227 4.572687 4.189606 30 H 2.182190 4.142048 4.833502 5.902424 4.653694 21 22 23 24 25 21 H 0.000000 22 H 2.334233 0.000000 23 H 4.276649 2.475515 0.000000 24 H 4.793544 3.958988 2.621048 0.000000 25 H 6.097903 6.111505 5.260311 2.676895 0.000000 26 H 6.032475 6.201793 5.082459 3.152334 2.403595 27 H 5.993652 7.215668 7.098734 5.342111 3.896467 28 H 4.204728 5.743764 6.103751 5.223676 4.981777 29 H 3.367869 3.400682 4.050265 2.929750 3.655392 30 H 4.352876 5.237383 5.618321 3.768670 2.804485 26 27 28 29 30 26 H 0.000000 27 H 3.084654 0.000000 28 H 3.859767 2.412608 0.000000 29 H 4.862251 5.415698 5.007110 0.000000 30 H 3.968096 3.477736 3.839197 2.326760 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): 1.7042655 0.7060183 0.6150345 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 419.1868315582 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\TS IRC.chk" B after Tr= 0.000086 -0.000378 -0.000061 Rot= 1.000000 0.000100 -0.000021 -0.000042 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) = 0.291171634789E-01 A.U. after 11 cycles NFock= 10 Conv=0.72D-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=8.13D-03 Max=7.09D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.87D-04 Max=1.29D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.45D-04 Max=2.49D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.15D-05 Max=5.34D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.52D-06 Max=9.22D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.09D-06 Max=1.34D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=2.08D-07 Max=1.79D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 32 RMS=3.00D-08 Max=2.80D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.29D-09 Max=2.98D-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 0.006028579 -0.002725145 0.003599746 2 6 -0.000150143 0.003756431 -0.000165742 3 6 -0.000465179 0.004448900 0.000082372 4 6 -0.003614344 0.004000281 -0.002981815 5 6 -0.001257904 -0.002283820 -0.002323549 6 6 0.003870599 -0.001439389 0.000825116 7 1 0.000484608 -0.001073510 0.000621644 8 1 -0.000430869 0.000759112 -0.000320474 9 1 -0.000353602 -0.000252510 -0.000306348 10 1 0.000426004 -0.000323436 0.000200999 11 6 -0.002353345 -0.001080845 -0.000857846 12 6 -0.002368829 -0.001755997 -0.000193062 13 6 0.000717972 -0.004176510 -0.000514440 14 6 0.001953243 -0.001167953 0.000619313 15 6 -0.000539742 0.002250378 0.001825927 16 6 -0.002290813 0.002104818 0.000402278 17 1 -0.000155856 0.000004814 -0.000283075 18 1 -0.000236746 0.000021505 -0.000193311 19 1 0.000286848 -0.000499112 -0.000069436 20 1 0.000458669 -0.000038388 0.000081657 21 1 0.000116126 -0.000227869 -0.000000758 22 1 -0.000117587 -0.000550651 -0.000097017 23 1 -0.000377873 -0.000170803 0.000155265 24 1 -0.000112058 -0.000269212 -0.000096885 25 1 0.001257577 0.000142273 0.000641676 26 1 0.000398447 0.000242215 0.000054732 27 1 -0.000104059 -0.000568309 -0.000234238 28 1 -0.000665067 0.000155802 -0.000478801 29 1 -0.000188316 0.000243880 -0.000015818 30 1 -0.000216341 0.000473050 0.000021889 ------------------------------------------------------------------- Cartesian Forces: Max 0.006028579 RMS 0.001583424 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 = 0.000000022 at pt 17 Maximum DWI gradient std dev = 0.002864791 at pt 72 Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17533 NET REACTION COORDINATE UP TO THIS POINT = 5.25984 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.066667 -1.351396 -0.227326 2 6 0 -0.846241 -0.788084 -0.946802 3 6 0 -0.492924 0.646824 -0.574745 4 6 0 -1.325342 1.640380 0.118030 5 6 0 -2.724082 1.075433 0.407591 6 6 0 -2.678143 -0.403285 0.827062 7 1 0 -2.843536 -1.554485 -0.994875 8 1 0 -0.821935 1.902104 1.077128 9 1 0 -3.205491 1.671448 1.205421 10 1 0 -3.704823 -0.744245 1.060866 11 6 0 1.391962 -1.566217 0.484533 12 6 0 2.213458 -0.499415 1.259177 13 6 0 2.968733 0.536719 0.403303 14 6 0 2.032944 1.305033 -0.552127 15 6 0 0.830877 0.486487 -0.747504 16 6 0 0.736570 -1.042993 -0.800968 17 1 0 2.054174 -2.414137 0.230962 18 1 0 1.524938 0.043793 1.936762 19 1 0 3.488048 1.250195 1.068956 20 1 0 1.764116 2.294735 -0.130983 21 1 0 2.541024 1.512022 -1.514588 22 1 0 3.755418 0.027535 -0.183256 23 1 0 2.940700 -1.021391 1.908804 24 1 0 0.615976 -1.968806 1.162186 25 1 0 -1.839971 -2.326260 0.239071 26 1 0 -2.099059 -0.493024 1.766657 27 1 0 -3.359517 1.188126 -0.491355 28 1 0 -1.395703 2.587826 -0.451065 29 1 0 1.150116 -1.543873 -1.686787 30 1 0 -1.054391 -0.881731 -2.039170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524600 0.000000 3 C 2.567148 1.523884 0.000000 4 C 3.101541 2.694595 1.469697 0.000000 5 C 2.593224 2.972098 2.475228 1.536061 0.000000 6 C 1.544199 2.578862 2.800531 2.551346 1.537749 7 H 1.110812 2.139829 3.247714 3.708184 2.982892 8 H 3.719707 3.366600 2.100634 1.114355 2.179410 9 H 3.533732 4.030810 3.402480 2.172176 1.106129 10 H 2.170627 3.493443 3.863495 3.498186 2.167914 11 C 3.537656 2.768350 3.093932 4.219043 4.891426 12 C 4.610318 3.783045 3.464338 4.289993 5.252109 13 C 5.414603 4.258158 3.598856 4.442806 5.718249 14 C 4.895807 3.581426 2.610318 3.440880 4.858299 15 C 3.470469 2.115886 1.344619 2.594204 3.784023 16 C 2.877901 1.609824 2.101978 3.506640 4.233728 17 H 4.280277 3.527546 4.062801 5.279487 5.919461 18 H 4.419215 3.824847 3.277665 3.739114 4.632151 19 H 6.269249 5.196530 4.349017 4.921913 6.249680 20 H 5.289466 4.121080 2.829623 3.167797 4.681952 21 H 5.575574 4.133574 3.291916 4.198893 5.621985 22 H 5.983316 4.735346 4.311055 5.339116 6.590228 23 H 5.453960 4.748667 4.554199 5.337697 6.224152 24 H 3.083588 2.824891 3.329881 4.229090 4.581789 25 H 1.104209 2.181692 3.363936 4.001716 3.518745 26 H 2.171132 3.003244 3.059590 2.805000 2.167434 27 H 2.861878 3.229458 2.918445 2.171118 1.106608 28 H 4.002214 3.456072 2.144247 1.107463 2.188427 29 H 3.537622 2.259255 2.955566 4.418679 5.124118 30 H 2.127926 1.115959 2.190038 3.329860 3.550352 6 7 8 9 10 6 C 0.000000 7 H 2.161497 0.000000 8 H 2.970330 4.508667 0.000000 9 H 2.173883 3.921601 2.398125 0.000000 10 H 1.106792 2.371577 3.913371 2.470992 0.000000 11 C 4.246822 4.486450 4.157133 5.669103 5.194710 12 C 4.911592 5.636232 3.874796 5.837854 5.926662 13 C 5.740243 6.333285 4.085031 6.328668 6.827122 14 C 5.197582 5.670355 3.340853 5.537549 6.302639 15 C 3.947679 4.210471 2.839901 4.637921 5.035620 16 C 3.836662 3.621654 3.824889 5.189762 4.825105 17 H 5.176262 5.121449 5.255277 6.730947 6.053372 18 H 4.370036 5.498414 3.114499 5.055797 5.360839 19 H 6.388617 7.225966 4.359014 6.708170 7.464265 20 H 5.284963 6.065745 2.881206 5.183769 6.369081 21 H 6.032531 6.218284 4.263642 6.359741 7.122802 22 H 6.526643 6.834304 5.104384 7.285954 7.602544 23 H 5.755313 6.494068 4.836934 6.746984 6.705131 24 H 3.662565 4.097901 4.130226 5.277966 4.492117 25 H 2.178555 1.767881 4.429199 4.333606 2.579881 26 H 1.107353 3.050738 2.800560 2.494817 1.771928 27 H 2.176025 2.835787 3.067447 1.770981 2.502536 28 H 3.496427 4.421616 1.770536 2.618974 4.326738 29 H 4.719740 4.053160 4.837661 6.137953 5.635551 30 H 3.328779 2.178116 4.185103 4.655462 4.080921 11 12 13 14 15 11 C 0.000000 12 C 1.553382 0.000000 13 C 2.629666 1.541601 0.000000 14 C 3.119230 2.563091 1.542352 0.000000 15 C 2.458927 2.628745 2.428437 1.467363 0.000000 16 C 1.534867 2.592465 2.988028 2.693646 1.533317 17 H 1.105347 2.179165 3.094135 3.800776 3.296585 18 H 2.172276 1.108267 2.163103 2.836083 2.807665 19 H 3.559115 2.172992 1.105364 2.179047 3.308071 20 H 3.927379 3.153050 2.197085 1.108667 2.126216 21 H 3.846087 3.441940 2.193731 1.107845 2.136526 22 H 2.927783 2.176218 1.105529 2.176002 3.013628 23 H 2.173470 1.106054 2.166802 3.506059 3.712280 24 H 1.106095 2.172664 3.519805 3.957864 3.117942 25 H 3.329161 4.561609 5.598862 5.367659 4.002288 26 H 3.870764 4.342279 5.348048 5.067862 3.983086 27 H 5.578111 6.080314 6.424289 5.394071 4.256444 28 H 5.089449 5.047973 4.897477 3.662158 3.075900 29 H 2.184861 3.301559 3.464780 3.191097 2.259763 30 H 3.580815 4.658765 4.915607 4.065079 2.663580 16 17 18 19 20 16 C 0.000000 17 H 2.163561 0.000000 18 H 3.049229 3.038299 0.000000 19 H 4.040539 4.023128 2.462173 0.000000 20 H 3.556003 4.731661 3.065863 2.345818 0.000000 21 H 3.208335 4.324199 3.885865 2.764074 1.769347 22 H 3.262061 3.004592 3.077301 1.770429 3.017982 23 H 3.493068 2.353895 1.771942 2.482950 4.067158 24 H 2.173856 1.770286 2.340243 4.315027 4.600902 25 H 3.060559 3.895145 4.452182 6.470513 5.871966 26 H 3.864706 4.826839 3.667488 5.894181 5.128037 27 H 4.674578 6.542637 5.573434 7.023360 5.254148 28 H 4.225147 6.114446 4.550162 5.286847 3.189485 29 H 1.098443 2.291820 3.973825 4.568026 4.187175 30 H 2.183275 4.143059 4.828827 5.902483 4.655652 21 22 23 24 25 21 H 0.000000 22 H 2.334717 0.000000 23 H 4.277562 2.478049 0.000000 24 H 4.794486 3.956222 2.619041 0.000000 25 H 6.082833 6.084990 5.229294 2.647941 0.000000 26 H 6.026372 6.192580 5.069374 3.148767 2.400291 27 H 5.997358 7.215553 7.094750 5.339005 3.897878 28 H 4.217376 5.758547 6.115539 5.235678 4.982159 29 H 3.361960 3.393748 4.050611 2.929594 3.641659 30 H 4.351121 5.235021 5.618430 3.771013 2.809659 26 27 28 29 30 26 H 0.000000 27 H 3.084419 0.000000 28 H 3.860652 2.411918 0.000000 29 H 4.856717 5.406447 5.007908 0.000000 30 H 3.965696 3.463185 3.830979 2.328617 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): 1.7039500 0.7069990 0.6154107 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 419.2554991966 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\TS IRC.chk" B after Tr= 0.000075 -0.000373 -0.000062 Rot= 1.000000 0.000107 -0.000021 -0.000039 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) = 0.282372162833E-01 A.U. after 11 cycles NFock= 10 Conv=0.67D-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=8.12D-03 Max=7.10D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.86D-04 Max=1.29D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.45D-04 Max=2.47D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.15D-05 Max=5.31D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.51D-06 Max=9.13D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.08D-06 Max=1.33D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=2.07D-07 Max=1.75D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 31 RMS=2.99D-08 Max=2.80D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.26D-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 0.005660023 -0.002454093 0.003613169 2 6 -0.000145264 0.003449474 -0.000216609 3 6 -0.000447037 0.004018380 0.000136964 4 6 -0.003558133 0.003615219 -0.002997626 5 6 -0.001313370 -0.002202688 -0.002265225 6 6 0.003601933 -0.001253831 0.001049713 7 1 0.000464263 -0.001001021 0.000618939 8 1 -0.000429212 0.000729530 -0.000326921 9 1 -0.000347899 -0.000224853 -0.000313459 10 1 0.000405379 -0.000298979 0.000229909 11 6 -0.002259307 -0.000930894 -0.000961238 12 6 -0.002262432 -0.001753934 -0.000093868 13 6 0.000663914 -0.004120193 -0.000440734 14 6 0.001919067 -0.001054216 0.000691832 15 6 -0.000483303 0.002285168 0.001744631 16 6 -0.001765140 0.002213494 0.000052036 17 1 -0.000173147 -0.000014325 -0.000246895 18 1 -0.000224021 0.000011632 -0.000175156 19 1 0.000287677 -0.000497159 -0.000068583 20 1 0.000453727 -0.000033237 0.000088808 21 1 0.000119162 -0.000215263 0.000009328 22 1 -0.000129499 -0.000546583 -0.000097439 23 1 -0.000364597 -0.000173895 0.000153445 24 1 -0.000148156 -0.000211926 -0.000125183 25 1 0.001182346 0.000160659 0.000620188 26 1 0.000381245 0.000253411 0.000065544 27 1 -0.000101165 -0.000563472 -0.000230814 28 1 -0.000639725 0.000113098 -0.000492600 29 1 -0.000131349 0.000274054 -0.000046204 30 1 -0.000215980 0.000426443 0.000024046 ------------------------------------------------------------------- Cartesian Forces: Max 0.005660023 RMS 0.001504757 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 = 0.000000020 at pt 17 Maximum DWI gradient std dev = 0.003046859 at pt 71 Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17534 NET REACTION COORDINATE UP TO THIS POINT = 5.43518 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.057773 -1.355085 -0.221477 2 6 0 -0.846411 -0.782744 -0.947167 3 6 0 -0.493625 0.652984 -0.574505 4 6 0 -1.331032 1.645910 0.113187 5 6 0 -2.726240 1.071946 0.403987 6 6 0 -2.672523 -0.405161 0.828901 7 1 0 -2.835529 -1.573169 -0.983716 8 1 0 -0.829996 1.915887 1.071053 9 1 0 -3.212163 1.667451 1.199444 10 1 0 -3.697317 -0.749833 1.065489 11 6 0 1.388382 -1.567606 0.482908 12 6 0 2.209890 -0.502240 1.259074 13 6 0 2.969765 0.530136 0.402646 14 6 0 2.036005 1.303418 -0.550950 15 6 0 0.830132 0.490181 -0.744763 16 6 0 0.734046 -1.039369 -0.801113 17 1 0 2.050750 -2.414574 0.226473 18 1 0 1.520715 0.043958 1.933604 19 1 0 3.493621 1.240766 1.067727 20 1 0 1.772715 2.294248 -0.129137 21 1 0 2.543353 1.508046 -1.514334 22 1 0 3.752932 0.017065 -0.185181 23 1 0 2.933883 -1.024816 1.911739 24 1 0 0.612848 -1.972438 1.159587 25 1 0 -1.817771 -2.323900 0.251197 26 1 0 -2.091802 -0.488093 1.768175 27 1 0 -3.361594 1.177400 -0.495909 28 1 0 -1.407777 2.589896 -0.460747 29 1 0 1.148016 -1.538413 -1.687926 30 1 0 -1.058497 -0.873964 -2.038812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523679 0.000000 3 C 2.569732 1.524680 0.000000 4 C 3.105821 2.693987 1.469718 0.000000 5 C 2.593941 2.966353 2.473367 1.536427 0.000000 6 C 1.543881 2.575203 2.799431 2.553182 1.537947 7 H 1.110618 2.140724 3.256950 3.718760 2.989029 8 H 3.725228 3.369880 2.101411 1.114195 2.180127 9 H 3.533746 4.025938 3.400954 2.172343 1.106119 10 H 2.170418 3.489918 3.862785 3.499395 2.167821 11 C 3.523820 2.766844 3.096949 4.225942 4.889129 12 C 4.596990 3.779835 3.464902 4.297177 5.251153 13 C 5.405527 4.255449 3.600692 4.452594 5.721716 14 C 4.892362 3.580137 2.612020 3.448959 4.862558 15 C 3.466818 2.114735 1.344554 2.596616 3.782309 16 C 2.868781 1.607803 2.102994 3.508734 4.228888 17 H 4.266513 3.526165 4.065135 5.285528 5.916668 18 H 4.405368 3.819105 3.274001 3.743344 4.629591 19 H 6.262464 5.195215 4.352074 4.934831 6.257453 20 H 5.291388 4.122726 2.833442 3.179985 4.692423 21 H 5.571297 4.130363 3.292058 4.204603 5.624834 22 H 5.970629 4.730145 4.311522 5.346854 6.590870 23 H 5.438411 4.745794 4.554584 5.343881 6.221473 24 H 3.069313 2.825459 3.335295 4.238639 4.581344 25 H 1.104366 2.180545 3.361098 4.001918 3.518583 26 H 2.170610 3.001816 3.056856 2.805659 2.167312 27 H 2.861598 3.220551 2.916580 2.171102 1.106620 28 H 4.005324 3.453468 2.144818 1.107430 2.188672 29 H 3.530037 2.257764 2.955827 4.419230 5.118587 30 H 2.129022 1.115791 2.189713 3.324926 3.540508 6 7 8 9 10 6 C 0.000000 7 H 2.162497 0.000000 8 H 2.973350 4.518600 0.000000 9 H 2.173531 3.925514 2.398525 0.000000 10 H 1.106785 2.370612 3.915050 2.469125 0.000000 11 C 4.238153 4.471291 4.171552 5.669571 5.183868 12 C 4.902288 5.624344 3.888907 5.840357 5.915561 13 C 5.735145 6.328296 4.099422 6.335977 6.821118 14 C 5.195524 5.673966 3.349624 5.544337 6.300769 15 C 3.942924 4.213263 2.843563 4.637462 5.031147 16 C 3.829344 3.613883 3.832072 5.186682 4.817157 17 H 5.168168 5.103747 5.269242 6.731110 6.042812 18 H 4.359510 5.486594 3.126333 5.057158 5.348979 19 H 6.386505 7.223904 4.376010 6.720636 7.461372 20 H 5.288174 6.076440 2.890971 5.196826 6.372974 21 H 6.029633 6.221560 4.269666 6.365215 7.120355 22 H 6.518675 6.824538 5.117312 7.290645 7.593320 23 H 5.743544 6.478461 4.849874 6.747559 6.690632 24 H 3.655048 4.079763 4.148338 5.280255 4.481198 25 H 2.178509 1.767607 4.429860 4.332942 2.583302 26 H 1.107407 3.050151 2.803079 2.495002 1.771991 27 H 2.175877 2.842593 3.067527 1.771074 2.502978 28 H 3.497592 4.432052 1.770460 2.619723 4.327260 29 H 4.713300 4.045460 4.843210 6.133973 5.628534 30 H 3.323949 2.181733 4.184105 4.645791 4.076207 11 12 13 14 15 11 C 0.000000 12 C 1.553162 0.000000 13 C 2.628257 1.541648 0.000000 14 C 3.119464 2.562581 1.542471 0.000000 15 C 2.460347 2.627545 2.428203 1.467327 0.000000 16 C 1.534895 2.590559 2.985100 2.691901 1.533601 17 H 1.105371 2.179131 3.089812 3.798429 3.297091 18 H 2.172364 1.108280 2.163318 2.832802 2.801726 19 H 3.558229 2.173165 1.105329 2.179147 3.307970 20 H 3.928896 3.152553 2.197229 1.108599 2.126526 21 H 3.844810 3.441546 2.193843 1.107873 2.136215 22 H 2.923802 2.176357 1.105501 2.176311 3.013259 23 H 2.173649 1.105995 2.167147 3.505951 3.711871 24 H 1.106000 2.172998 3.520069 3.960119 3.120617 25 H 3.302285 4.533907 5.575747 5.352800 3.990286 26 H 3.863799 4.331736 5.340498 5.062276 3.976126 27 H 5.572739 6.078042 6.427477 5.399351 4.254970 28 H 5.098413 5.060296 4.914360 3.677336 3.081835 29 H 2.184296 3.299400 3.459502 3.187043 2.259602 30 H 3.581540 4.657959 4.915191 4.065792 2.665028 16 17 18 19 20 16 C 0.000000 17 H 2.163523 0.000000 18 H 3.044852 3.039673 0.000000 19 H 4.038172 4.018842 2.464640 0.000000 20 H 3.555754 4.730408 3.063038 2.346023 0.000000 21 H 3.204934 4.319724 3.882990 2.764323 1.769398 22 H 3.257162 2.996623 3.077786 1.770442 3.018272 23 H 3.492716 2.356156 1.771948 2.481638 4.065670 24 H 2.174776 1.770239 2.342899 4.316476 4.605508 25 H 3.044527 3.869662 4.425238 6.448600 5.862041 26 H 3.858829 4.821712 3.655232 5.888678 5.125983 27 H 4.667064 6.535869 5.569934 7.031568 5.267162 28 H 4.227862 6.121960 4.559691 5.308491 3.211370 29 H 1.098568 2.290745 3.969670 4.562820 4.184419 30 H 2.184597 4.143961 4.824417 5.902918 4.658345 21 22 23 24 25 21 H 0.000000 22 H 2.335113 0.000000 23 H 4.278537 2.480611 0.000000 24 H 4.794837 3.953055 2.617426 0.000000 25 H 6.067974 6.058323 5.198388 2.618513 0.000000 26 H 6.020307 6.183179 5.056302 3.144645 2.397186 27 H 6.001243 7.215221 7.090808 5.334636 3.898803 28 H 4.229879 5.773068 6.127385 5.246265 4.982003 29 H 3.355296 3.385756 4.051012 2.929695 3.629473 30 H 4.349985 5.232564 5.618604 3.772240 2.814774 26 27 28 29 30 26 H 0.000000 27 H 3.084204 0.000000 28 H 3.861347 2.411179 0.000000 29 H 4.852239 5.397511 5.008092 0.000000 30 H 3.963554 3.448609 3.822383 2.330946 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): 1.7037363 0.7079149 0.6157702 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 419.3217657077 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\TS IRC.chk" B after Tr= 0.000064 -0.000367 -0.000064 Rot= 1.000000 0.000112 -0.000020 -0.000035 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) = 0.273960467072E-01 A.U. after 11 cycles NFock= 10 Conv=0.64D-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=8.12D-03 Max=7.10D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.85D-04 Max=1.29D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.44D-04 Max=2.44D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.15D-05 Max=5.28D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.50D-06 Max=9.05D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.08D-06 Max=1.33D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=2.07D-07 Max=1.71D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 30 RMS=2.98D-08 Max=2.80D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.23D-09 Max=3.09D-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 0.005358717 -0.002195828 0.003609041 2 6 -0.000108782 0.003154149 -0.000228079 3 6 -0.000429466 0.003648478 0.000164649 4 6 -0.003499806 0.003267284 -0.003003175 5 6 -0.001360676 -0.002121436 -0.002207689 6 6 0.003378916 -0.001082829 0.001223998 7 1 0.000448056 -0.000927101 0.000610085 8 1 -0.000426614 0.000697670 -0.000331043 9 1 -0.000341611 -0.000201456 -0.000317326 10 1 0.000387850 -0.000277920 0.000249512 11 6 -0.002183779 -0.000798806 -0.001052660 12 6 -0.002161484 -0.001746277 -0.000035572 13 6 0.000622837 -0.004041630 -0.000373584 14 6 0.001874513 -0.000948152 0.000772430 15 6 -0.000431895 0.002299957 0.001655658 16 6 -0.001377414 0.002271039 -0.000216938 17 1 -0.000185272 -0.000026730 -0.000221491 18 1 -0.000210398 0.000002498 -0.000158819 19 1 0.000286450 -0.000493218 -0.000065920 20 1 0.000444439 -0.000030264 0.000099288 21 1 0.000120509 -0.000198880 0.000020552 22 1 -0.000137630 -0.000537374 -0.000097362 23 1 -0.000351126 -0.000178311 0.000146736 24 1 -0.000173492 -0.000167487 -0.000146267 25 1 0.001109835 0.000173248 0.000596488 26 1 0.000364000 0.000262991 0.000074512 27 1 -0.000099356 -0.000556000 -0.000225724 28 1 -0.000614667 0.000076829 -0.000499945 29 1 -0.000089854 0.000293434 -0.000069088 30 1 -0.000212801 0.000382121 0.000027733 ------------------------------------------------------------------- Cartesian Forces: Max 0.005358717 RMS 0.001437518 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 = 0.000000019 at pt 25 Maximum DWI gradient std dev = 0.003149528 at pt 71 Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17536 NET REACTION COORDINATE UP TO THIS POINT = 5.61054 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.048964 -1.358516 -0.215398 2 6 0 -0.846517 -0.777650 -0.947546 3 6 0 -0.494326 0.658832 -0.574227 4 6 0 -1.336867 1.651125 0.108133 5 6 0 -2.728561 1.068443 0.400323 6 6 0 -2.667005 -0.406845 0.831076 7 1 0 -2.827455 -1.591210 -0.972267 8 1 0 -0.838333 1.929626 1.064674 9 1 0 -3.218991 1.663718 1.193161 10 1 0 -3.689820 -0.755269 1.070639 11 6 0 1.384768 -1.568853 0.481073 12 6 0 2.206334 -0.505171 1.259039 13 6 0 2.970779 0.523414 0.402067 14 6 0 2.039114 1.301905 -0.549583 15 6 0 0.829436 0.494043 -0.742057 16 6 0 0.731980 -1.035526 -0.801659 17 1 0 2.046973 -2.415224 0.222225 18 1 0 1.516586 0.043952 1.930614 19 1 0 3.499395 1.231037 1.066519 20 1 0 1.781457 2.293787 -0.126974 21 1 0 2.545792 1.504256 -1.513838 22 1 0 3.750216 0.006362 -0.187190 23 1 0 2.927045 -1.028479 1.914637 24 1 0 0.609174 -1.975441 1.156508 25 1 0 -1.796018 -2.321197 0.263355 26 1 0 -2.084560 -0.482775 1.769929 27 1 0 -3.363740 1.166382 -0.500561 28 1 0 -1.419880 2.591405 -0.470951 29 1 0 1.146540 -1.532418 -1.689515 30 1 0 -1.062698 -0.866714 -2.038354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522933 0.000000 3 C 2.572032 1.525414 0.000000 4 C 3.109613 2.693297 1.469740 0.000000 5 C 2.594436 2.960896 2.471708 1.536785 0.000000 6 C 1.543619 2.571997 2.798406 2.554829 1.538120 7 H 1.110425 2.141636 3.265672 3.728518 2.994585 8 H 3.730427 3.373194 2.102202 1.114033 2.180816 9 H 3.533681 4.021385 3.399596 2.172518 1.106103 10 H 2.170301 3.486824 3.862181 3.500505 2.167779 11 C 3.509961 2.765066 3.099554 4.232568 4.886853 12 C 4.583637 3.776661 3.465449 4.304471 5.250414 13 C 5.396364 4.252761 3.602560 4.462504 5.725342 14 C 4.888957 3.579077 2.613899 3.457136 4.866986 15 C 3.463312 2.113823 1.344496 2.598948 3.780783 16 C 2.860363 1.606063 2.103901 3.510831 4.224547 17 H 4.252628 3.524528 4.067229 5.291368 5.913830 18 H 4.391519 3.813541 3.270485 3.747884 4.627380 19 H 6.255668 5.194058 4.355373 4.948172 6.265596 20 H 5.293323 4.124720 2.837658 3.192528 4.703167 21 H 5.567153 4.127414 3.292404 4.210392 5.627855 22 H 5.957699 4.724698 4.311804 5.354519 6.591491 23 H 5.422789 4.742866 4.554914 5.350204 6.219013 24 H 3.054246 2.825029 3.339544 4.247134 4.580123 25 H 1.104510 2.179535 3.358053 4.001781 3.518247 26 H 2.170188 3.000729 3.054043 2.806089 2.167218 27 H 2.860955 3.211771 2.914888 2.171106 1.106634 28 H 4.007858 3.450568 2.145263 1.107409 2.188876 29 H 3.523423 2.256650 2.955992 4.419705 5.113543 30 H 2.130201 1.115584 2.189522 3.319953 3.530876 6 7 8 9 10 6 C 0.000000 7 H 2.163449 0.000000 8 H 2.976189 4.527915 0.000000 9 H 2.173252 3.928986 2.398905 0.000000 10 H 1.106770 2.369796 3.916589 2.467426 0.000000 11 C 4.229613 4.455953 4.185943 5.670201 5.173098 12 C 4.893082 5.612240 3.903334 5.843164 5.904462 13 C 5.730099 6.322969 4.114099 6.343451 6.815100 14 C 5.193611 5.677346 3.358506 5.551192 6.299029 15 C 3.938457 4.215937 2.847214 4.637130 5.026959 16 C 3.822847 3.606587 3.839427 5.184148 4.810027 17 H 5.160026 5.085848 5.283221 6.731334 6.032084 18 H 4.349096 5.474593 3.138672 5.058969 5.337131 19 H 6.384557 7.221548 4.393622 6.733495 7.458568 20 H 5.291511 6.086853 2.901024 5.210012 6.376981 21 H 6.026954 6.224708 4.275741 6.370714 7.118134 22 H 6.510632 6.814274 5.130389 7.295344 7.583954 23 H 5.731835 6.462596 4.863219 6.748497 6.676068 24 H 3.646882 4.060755 4.165724 5.282014 4.469624 25 H 2.178456 1.767344 4.430437 4.332314 2.586566 26 H 1.107453 3.049616 2.805377 2.495401 1.772038 27 H 2.175717 2.848582 3.067602 1.771156 2.503546 28 H 3.498584 4.441491 1.770393 2.620433 4.327742 29 H 4.707804 4.038630 4.848817 6.130495 5.622525 30 H 3.319474 2.185360 4.183137 4.636311 4.071857 11 12 13 14 15 11 C 0.000000 12 C 1.552940 0.000000 13 C 2.626644 1.541676 0.000000 14 C 3.119563 2.562148 1.542623 0.000000 15 C 2.461702 2.626530 2.428009 1.467313 0.000000 16 C 1.534917 2.588720 2.981857 2.689930 1.533828 17 H 1.105378 2.179147 3.085669 3.796419 3.297888 18 H 2.172484 1.108288 2.163566 2.829640 2.796056 19 H 3.557215 2.173359 1.105288 2.179273 3.307988 20 H 3.930276 3.152097 2.197405 1.108519 2.126911 21 H 3.843390 3.441202 2.193936 1.107906 2.135896 22 H 2.919456 2.176423 1.105482 2.176610 3.012750 23 H 2.173874 1.105931 2.167523 3.505923 3.711611 24 H 1.105926 2.173276 3.520034 3.961878 3.122726 25 H 3.275793 4.506458 5.552784 5.338162 3.978623 26 H 3.857065 4.321259 5.332908 5.056669 3.969335 27 H 5.567176 6.075855 6.430729 5.404776 4.253598 28 H 5.106872 5.072581 4.931190 3.692375 3.087370 29 H 2.183926 3.297329 3.453840 3.182691 2.259375 30 H 3.581983 4.657262 4.914982 4.067012 2.666874 16 17 18 19 20 16 C 0.000000 17 H 2.163587 0.000000 18 H 3.040756 3.040962 0.000000 19 H 4.035589 4.014670 2.467258 0.000000 20 H 3.555407 4.729399 3.060324 2.346311 0.000000 21 H 3.201188 4.315675 3.880206 2.764462 1.769451 22 H 3.251592 2.988768 3.078249 1.770459 3.018600 23 H 3.492366 2.358356 1.771937 2.480383 4.064234 24 H 2.175532 1.770186 2.345333 4.317751 4.609543 25 H 3.029518 3.844361 4.398526 6.426884 5.852244 26 H 3.853764 4.816566 3.643009 5.883238 5.123829 27 H 4.659827 6.528870 5.566691 7.040068 5.280499 28 H 4.230188 6.129102 4.569449 5.330449 3.233490 29 H 1.098659 2.290170 3.965756 4.557229 4.181447 30 H 2.186043 4.144653 4.820242 5.903684 4.661691 21 22 23 24 25 21 H 0.000000 22 H 2.335447 0.000000 23 H 4.279549 2.483180 0.000000 24 H 4.794740 3.949585 2.616109 0.000000 25 H 6.053414 6.031686 5.167705 2.588864 0.000000 26 H 6.014281 6.173669 5.043305 3.140150 2.394331 27 H 6.005286 7.214723 7.086931 5.329257 3.899299 28 H 4.242177 5.787302 6.139247 5.255641 4.981400 29 H 3.348157 3.376974 4.051428 2.929997 3.618635 30 H 4.349462 5.230030 5.618750 3.772476 2.819777 26 27 28 29 30 26 H 0.000000 27 H 3.084015 0.000000 28 H 3.861854 2.410427 0.000000 29 H 4.848661 5.388856 5.007727 0.000000 30 H 3.961645 3.434106 3.813518 2.333578 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): 1.7036273 0.7087779 0.6161164 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 419.3867714435 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\TS IRC.chk" B after Tr= 0.000053 -0.000361 -0.000065 Rot= 1.000000 0.000115 -0.000019 -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) = 0.265896822526E-01 A.U. after 11 cycles NFock= 10 Conv=0.51D-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=8.11D-03 Max=7.10D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.83D-04 Max=1.29D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.44D-04 Max=2.42D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.15D-05 Max=5.26D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.49D-06 Max=8.98D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.08D-06 Max=1.33D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=2.06D-07 Max=1.70D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 30 RMS=2.97D-08 Max=2.80D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.21D-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 0.005099379 -0.001955928 0.003588360 2 6 -0.000061811 0.002882374 -0.000216944 3 6 -0.000412388 0.003331171 0.000170548 4 6 -0.003436780 0.002956455 -0.002999677 5 6 -0.001396694 -0.002041921 -0.002151194 6 6 0.003190594 -0.000926285 0.001357283 7 1 0.000433813 -0.000855751 0.000597550 8 1 -0.000422827 0.000664887 -0.000333261 9 1 -0.000334622 -0.000181739 -0.000318623 10 1 0.000372742 -0.000259107 0.000262938 11 6 -0.002114371 -0.000689475 -0.001127824 12 6 -0.002062757 -0.001735633 -0.000005859 13 6 0.000588864 -0.003945834 -0.000314329 14 6 0.001818462 -0.000849350 0.000855628 15 6 -0.000385483 0.002294617 0.001563493 16 6 -0.001084516 0.002290388 -0.000419386 17 1 -0.000193004 -0.000034969 -0.000203232 18 1 -0.000196584 -0.000006045 -0.000144352 19 1 0.000283063 -0.000487365 -0.000062094 20 1 0.000431258 -0.000029022 0.000112019 21 1 0.000120139 -0.000179640 0.000032256 22 1 -0.000142798 -0.000524024 -0.000097022 23 1 -0.000337226 -0.000182802 0.000137210 24 1 -0.000190362 -0.000133330 -0.000161555 25 1 0.001041577 0.000181737 0.000572104 26 1 0.000347655 0.000270910 0.000081352 27 1 -0.000097949 -0.000546603 -0.000219472 28 1 -0.000590130 0.000046391 -0.000502097 29 1 -0.000059361 0.000304692 -0.000085844 30 1 -0.000207886 0.000341203 0.000032022 ------------------------------------------------------------------- Cartesian Forces: Max 0.005099379 RMS 0.001378062 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 = 0.000000018 at pt 25 Maximum DWI gradient std dev = 0.003201864 at pt 71 Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17537 NET REACTION COORDINATE UP TO THIS POINT = 5.78591 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.040222 -1.361690 -0.209119 2 6 0 -0.846547 -0.772798 -0.947911 3 6 0 -0.495024 0.664405 -0.573944 4 6 0 -1.342829 1.656041 0.102883 5 6 0 -2.731030 1.064934 0.396607 6 6 0 -2.661563 -0.408337 0.833543 7 1 0 -2.819302 -1.608558 -0.960598 8 1 0 -0.846914 1.943256 1.058019 9 1 0 -3.225948 1.660214 1.186617 10 1 0 -3.682315 -0.760559 1.076237 11 6 0 1.381126 -1.569982 0.479046 12 6 0 2.202804 -0.508204 1.259038 13 6 0 2.971778 0.516595 0.401561 14 6 0 2.042242 1.300497 -0.548016 15 6 0 0.828788 0.498038 -0.739400 16 6 0 0.730280 -1.031516 -0.802532 17 1 0 2.042914 -2.416038 0.218131 18 1 0 1.512575 0.043771 1.927783 19 1 0 3.505323 1.221053 1.065356 20 1 0 1.790252 2.293322 -0.124441 21 1 0 2.548306 1.500731 -1.513074 22 1 0 3.747312 -0.004476 -0.189281 23 1 0 2.920220 -1.032381 1.917438 24 1 0 0.605072 -1.977945 1.153031 25 1 0 -1.774738 -2.318195 0.275493 26 1 0 -2.077337 -0.477089 1.771888 27 1 0 -3.365955 1.155121 -0.505282 28 1 0 -1.431984 2.592407 -0.481586 29 1 0 1.145554 -1.526011 -1.691473 30 1 0 -1.066961 -0.859979 -2.037783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522324 0.000000 3 C 2.574062 1.526097 0.000000 4 C 3.112941 2.692531 1.469764 0.000000 5 C 2.594730 2.955717 2.470245 1.537135 0.000000 6 C 1.543402 2.569182 2.797443 2.556283 1.538268 7 H 1.110238 2.142526 3.273855 3.737455 2.999560 8 H 3.735276 3.376492 2.102995 1.113870 2.181469 9 H 3.533543 4.017127 3.398405 2.172703 1.106082 10 H 2.170246 3.484094 3.861663 3.501510 2.167780 11 C 3.496080 2.763011 3.101808 4.238944 4.884609 12 C 4.570251 3.773483 3.465994 4.311863 5.249883 13 C 5.387117 4.250083 3.604466 4.472513 5.729111 14 C 4.885551 3.578208 2.615914 3.465370 4.871543 15 C 3.459914 2.113113 1.344445 2.601217 3.779442 16 C 2.852514 1.604510 2.104702 3.512907 4.220628 17 H 4.238655 3.522623 4.069108 5.297014 5.910969 18 H 4.377675 3.808130 3.267151 3.752733 4.625522 19 H 6.248834 5.193020 4.358893 4.961869 6.274050 20 H 5.295169 4.126972 2.842166 3.205307 4.714065 21 H 5.563124 4.124726 3.292912 4.216203 5.631002 22 H 5.944575 4.719044 4.311935 5.362108 6.592102 23 H 5.407095 4.739846 4.555213 5.356661 6.216775 24 H 3.038553 2.823745 3.342854 4.254760 4.578304 25 H 1.104641 2.178648 3.354864 4.001361 3.517773 26 H 2.169858 2.999932 3.051172 2.806301 2.167152 27 H 2.860003 3.203156 2.913376 2.171135 1.106647 28 H 4.009872 3.447434 2.145603 1.107400 2.189045 29 H 3.517605 2.255810 2.956060 4.420092 5.108911 30 H 2.131423 1.115349 2.189448 3.314953 3.521459 6 7 8 9 10 6 C 0.000000 7 H 2.164337 0.000000 8 H 2.978813 4.536574 0.000000 9 H 2.173038 3.932018 2.399261 0.000000 10 H 1.106750 2.369091 3.917964 2.465886 0.000000 11 C 4.221187 4.440456 4.200263 5.670974 5.162387 12 C 4.883962 5.599920 3.918015 5.846250 5.893363 13 C 5.725088 6.317306 4.129008 6.351062 6.809057 14 C 5.191782 5.680443 3.367449 5.558074 6.297358 15 C 3.934236 4.218439 2.850850 4.636926 5.023012 16 C 3.817026 3.599652 3.846876 5.182071 4.803560 17 H 5.151864 5.067797 5.297165 6.731620 6.021230 18 H 4.338800 5.462425 3.151463 5.061207 5.325313 19 H 6.382722 7.218869 4.411757 6.746672 7.455807 20 H 5.294842 6.096869 2.911254 5.223214 6.380972 21 H 6.024441 6.227690 4.281807 6.376189 7.116081 22 H 6.502534 6.803559 5.143572 7.300044 7.574467 23 H 5.720189 6.446486 4.876917 6.749782 6.661455 24 H 3.638220 4.041065 4.182476 5.283374 4.457534 25 H 2.178402 1.767093 4.430932 4.331731 2.589647 26 H 1.107491 3.049133 2.807422 2.495979 1.772072 27 H 2.175551 2.853781 3.067676 1.771227 2.504220 28 H 3.499413 4.449968 1.770335 2.621106 4.328185 29 H 4.703088 4.032502 4.854425 6.127435 5.617335 30 H 3.315306 2.188926 4.182168 4.627025 4.067811 11 12 13 14 15 11 C 0.000000 12 C 1.552712 0.000000 13 C 2.624877 1.541687 0.000000 14 C 3.119548 2.561762 1.542801 0.000000 15 C 2.463005 2.625680 2.427868 1.467325 0.000000 16 C 1.534922 2.586938 2.978388 2.687807 1.534022 17 H 1.105374 2.179193 3.081682 3.794682 3.298910 18 H 2.172629 1.108293 2.163837 2.826568 2.790661 19 H 3.556101 2.173568 1.105241 2.179424 3.308133 20 H 3.931501 3.151628 2.197599 1.108430 2.127354 21 H 3.841891 3.440901 2.194010 1.107940 2.135582 22 H 2.914842 2.176435 1.105469 2.176903 3.012131 23 H 2.174120 1.105866 2.167918 3.505942 3.711477 24 H 1.105871 2.173506 3.519764 3.963232 3.124394 25 H 3.249728 4.479316 5.530039 5.323762 3.967306 26 H 3.850561 4.310869 5.325295 5.051010 3.962701 27 H 5.561462 6.073760 6.434046 5.410320 4.252345 28 H 5.114868 5.084805 4.947935 3.707249 3.092561 29 H 2.183707 3.295333 3.447915 3.178158 2.259105 30 H 3.582130 4.656623 4.914953 4.068686 2.669058 16 17 18 19 20 16 C 0.000000 17 H 2.163715 0.000000 18 H 3.036914 3.042175 0.000000 19 H 4.032857 4.010594 2.469984 0.000000 20 H 3.554982 4.728558 3.057647 2.346668 0.000000 21 H 3.197243 4.312026 3.877495 2.764491 1.769506 22 H 3.245515 2.981037 3.078690 1.770479 3.018968 23 H 3.492001 2.360469 1.771913 2.479185 4.062807 24 H 2.176151 1.770129 2.347582 4.318882 4.613059 25 H 3.015426 3.819336 4.372113 6.405405 5.842532 26 H 3.849381 4.811461 3.630850 5.877838 5.121473 27 H 4.652836 6.521685 5.563718 7.048810 5.294055 28 H 4.232163 6.135881 4.579414 5.352630 3.255734 29 H 1.098724 2.289976 3.962061 4.551371 4.178340 30 H 2.187543 4.145092 4.816273 5.904740 4.665603 21 22 23 24 25 21 H 0.000000 22 H 2.335743 0.000000 23 H 4.280584 2.485746 0.000000 24 H 4.794316 3.945891 2.615018 0.000000 25 H 6.039195 6.005193 5.137308 2.559167 0.000000 26 H 6.008271 6.164096 5.030419 3.135422 2.391743 27 H 6.009457 7.214090 7.083131 5.323078 3.899424 28 H 4.254225 5.801237 6.151105 5.263999 4.980427 29 H 3.340764 3.367609 4.051832 2.930456 3.608963 30 H 4.349531 5.227434 5.618817 3.771848 2.824640 26 27 28 29 30 26 H 0.000000 27 H 3.083853 0.000000 28 H 3.862180 2.409688 0.000000 29 H 4.845836 5.380449 5.006884 0.000000 30 H 3.959932 3.419731 3.804466 2.336397 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): 1.7036178 0.7095976 0.6164513 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 419.4511599699 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\TS IRC.chk" B after Tr= 0.000044 -0.000355 -0.000065 Rot= 1.000000 0.000116 -0.000018 -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) = 0.258153059474E-01 A.U. after 11 cycles NFock= 10 Conv=0.49D-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=8.11D-03 Max=7.10D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.82D-04 Max=1.29D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.44D-04 Max=2.40D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.15D-05 Max=5.23D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.48D-06 Max=8.90D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.08D-06 Max=1.33D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=2.06D-07 Max=1.71D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 29 RMS=2.96D-08 Max=2.80D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.20D-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 0.004866497 -0.001736411 0.003552471 2 6 -0.000015617 0.002637755 -0.000194282 3 6 -0.000396075 0.003058105 0.000159798 4 6 -0.003367528 0.002680610 -0.002988283 5 6 -0.001419797 -0.001964839 -0.002095761 6 6 0.003028544 -0.000783339 0.001457121 7 1 0.000420426 -0.000788989 0.000582944 8 1 -0.000417737 0.000632180 -0.000333978 9 1 -0.000326898 -0.000165081 -0.000317930 10 1 0.000359503 -0.000241763 0.000272226 11 6 -0.002043974 -0.000603190 -0.001186087 12 6 -0.001964010 -0.001723549 0.000004754 13 6 0.000557991 -0.003836778 -0.000263089 14 6 0.001751112 -0.000757004 0.000937938 15 6 -0.000344239 0.002270919 0.001471936 16 6 -0.000859110 0.002281052 -0.000568115 17 1 -0.000197047 -0.000040619 -0.000189809 18 1 -0.000182967 -0.000014163 -0.000131560 19 1 0.000277699 -0.000479764 -0.000057637 20 1 0.000414815 -0.000029044 0.000126080 21 1 0.000118164 -0.000158447 0.000043977 22 1 -0.000145750 -0.000507469 -0.000096609 23 1 -0.000322768 -0.000186695 0.000126236 24 1 -0.000200554 -0.000107331 -0.000172197 25 1 0.000978161 0.000187443 0.000547891 26 1 0.000332629 0.000277210 0.000086039 27 1 -0.000096437 -0.000535796 -0.000212463 28 1 -0.000566209 0.000021017 -0.000500230 29 1 -0.000036849 0.000309890 -0.000097696 30 1 -0.000201977 0.000304088 0.000036316 ------------------------------------------------------------------- Cartesian Forces: Max 0.004866497 RMS 0.001323884 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 = 0.000000016 at pt 25 Maximum DWI gradient std dev = 0.003229105 at pt 71 Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17537 NET REACTION COORDINATE UP TO THIS POINT = 5.96128 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.031537 -1.364613 -0.202666 2 6 0 -0.846500 -0.768172 -0.948244 3 6 0 -0.495721 0.669739 -0.573681 4 6 0 -1.348899 1.660682 0.097449 5 6 0 -2.733627 1.061423 0.392841 6 6 0 -2.656178 -0.409642 0.836265 7 1 0 -2.811071 -1.625218 -0.948753 8 1 0 -0.855711 1.956740 1.051108 9 1 0 -3.233012 1.656907 1.179845 10 1 0 -3.674787 -0.765703 1.082232 11 6 0 1.377469 -1.571018 0.476845 12 6 0 2.199313 -0.511336 1.259043 13 6 0 2.972761 0.509708 0.401121 14 6 0 2.045364 1.299196 -0.546238 15 6 0 0.828182 0.502137 -0.736800 16 6 0 0.728874 -1.027382 -0.803670 17 1 0 2.038637 -2.416985 0.214125 18 1 0 1.508697 0.043408 1.925096 19 1 0 3.511362 1.210857 1.064254 20 1 0 1.799014 2.292831 -0.121492 21 1 0 2.550859 1.497539 -1.512026 22 1 0 3.744250 -0.015370 -0.191450 23 1 0 2.913440 -1.036515 1.920105 24 1 0 0.600645 -1.980059 1.149225 25 1 0 -1.753925 -2.314922 0.287584 26 1 0 -2.070126 -0.471055 1.774016 27 1 0 -3.368232 1.143653 -0.510050 28 1 0 -1.444068 2.592956 -0.492583 29 1 0 1.144951 -1.519286 -1.693728 30 1 0 -1.071261 -0.853736 -2.037097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521823 0.000000 3 C 2.575845 1.526739 0.000000 4 C 3.115843 2.691693 1.469794 0.000000 5 C 2.594843 2.950792 2.468968 1.537478 0.000000 6 C 1.543219 2.566701 2.796531 2.557551 1.538394 7 H 1.110061 2.143378 3.281517 3.745615 3.003983 8 H 3.739774 3.379739 2.103782 1.113710 2.182081 9 H 3.533336 4.013130 3.397369 2.172896 1.106057 10 H 2.170236 3.481673 3.861217 3.502413 2.167817 11 C 3.482192 2.760703 3.103778 4.245105 4.882408 12 C 4.556838 3.770286 3.466558 4.319348 5.249549 13 C 5.377792 4.247413 3.606413 4.482600 5.733003 14 C 4.882115 3.577498 2.618030 3.473619 4.876183 15 C 3.456596 2.112570 1.344403 2.603436 3.778276 16 C 2.845137 1.603089 2.105410 3.514946 4.217067 17 H 4.224632 3.520468 4.070807 5.302488 5.908110 18 H 4.363846 3.802854 3.264026 3.757889 4.624010 19 H 6.241944 5.192076 4.362608 4.975861 6.282755 20 H 5.296849 4.129406 2.846877 3.218215 4.725012 21 H 5.559199 4.122298 3.293538 4.221983 5.634226 22 H 5.931299 4.713219 4.311941 5.369617 6.592706 23 H 5.391345 4.736727 4.555507 5.363253 6.214760 24 H 3.022378 2.821750 3.345423 4.261684 4.576035 25 H 1.104763 2.177873 3.351576 4.000704 3.517186 26 H 2.169610 2.999374 3.048253 2.806306 2.167111 27 H 2.858782 3.194717 2.912037 2.171193 1.106660 28 H 4.011425 3.444110 2.145857 1.107398 2.189185 29 H 3.512445 2.255170 2.956035 4.420385 5.104625 30 H 2.132666 1.115096 2.189477 3.309935 3.512248 6 7 8 9 10 6 C 0.000000 7 H 2.165158 0.000000 8 H 2.981208 4.544591 0.000000 9 H 2.172880 3.934629 2.399591 0.000000 10 H 1.106726 2.368474 3.919165 2.464494 0.000000 11 C 4.212871 4.424832 4.214493 5.671882 5.151729 12 C 4.874923 5.587401 3.932913 5.849590 5.882262 13 C 5.720097 6.311322 4.144102 6.358781 6.802976 14 C 5.189984 5.683237 3.376405 5.564942 6.295701 15 C 3.930221 4.220750 2.854467 4.636844 5.019265 16 C 3.811767 3.593003 3.854360 5.180375 4.797638 17 H 5.143712 5.049639 5.311051 6.731975 6.010287 18 H 4.328624 5.450112 3.164668 5.063851 5.313528 19 H 6.380951 7.215863 4.430332 6.760096 7.453042 20 H 5.298056 6.106419 2.921560 5.236332 6.384832 21 H 6.022047 6.230504 4.287801 6.381594 7.114148 22 H 6.494392 6.792449 5.156822 7.304735 7.564878 23 H 5.708618 6.430159 4.890933 6.751398 6.646811 24 H 3.629194 4.020850 4.198689 5.284448 4.445049 25 H 2.178349 1.766856 4.431349 4.331195 2.592538 26 H 1.107522 3.048699 2.809198 2.496711 1.772094 27 H 2.175387 2.858240 3.067749 1.771287 2.504990 28 H 3.500092 4.457553 1.770287 2.621741 4.328595 29 H 4.699016 4.026949 4.859993 6.124719 5.612816 30 H 3.311403 2.192399 4.181177 4.617923 4.064026 11 12 13 14 15 11 C 0.000000 12 C 1.552478 0.000000 13 C 2.622997 1.541682 0.000000 14 C 3.119441 2.561399 1.542999 0.000000 15 C 2.464270 2.624980 2.427785 1.467361 0.000000 16 C 1.534905 2.585203 2.974760 2.685587 1.534197 17 H 1.105362 2.179259 3.077838 3.793177 3.300111 18 H 2.172791 1.108295 2.164121 2.823563 2.785539 19 H 3.554909 2.173790 1.105190 2.179596 3.308403 20 H 3.932561 3.151105 2.197801 1.108335 2.127840 21 H 3.840377 3.440637 2.194070 1.107976 2.135279 22 H 2.910037 2.176406 1.105461 2.177194 3.011424 23 H 2.174373 1.105800 2.168326 3.505988 3.711455 24 H 1.105832 2.173694 3.519309 3.964256 3.125726 25 H 3.224103 4.452499 5.507540 5.309587 3.956320 26 H 3.844279 4.300573 5.317655 5.045259 3.956197 27 H 5.555635 6.071757 6.437415 5.415951 4.251217 28 H 5.122455 5.096965 4.964575 3.721939 3.097465 29 H 2.183604 3.293402 3.441817 3.173534 2.258806 30 H 3.581994 4.656011 4.915080 4.070765 2.671526 16 17 18 19 20 16 C 0.000000 17 H 2.163880 0.000000 18 H 3.033295 3.043319 0.000000 19 H 4.030023 4.006604 2.472783 0.000000 20 H 3.554487 4.727834 3.054949 2.347082 0.000000 21 H 3.193215 4.308765 3.874843 2.764411 1.769561 22 H 3.239054 2.973442 3.079111 1.770498 3.019375 23 H 3.491613 2.362488 1.771880 2.478038 4.061355 24 H 2.176656 1.770067 2.349671 4.319889 4.616102 25 H 3.002147 3.794646 4.346018 6.384166 5.832847 26 H 3.845565 4.806437 3.618767 5.872444 5.118815 27 H 4.646061 6.514353 5.561017 7.057744 5.307732 28 H 4.233828 6.142327 4.589574 5.374963 3.278013 29 H 1.098769 2.290074 3.958562 4.545332 4.175160 30 H 2.189060 4.145264 4.812487 5.906044 4.670001 21 22 23 24 25 21 H 0.000000 22 H 2.336021 0.000000 23 H 4.281637 2.488303 0.000000 24 H 4.793671 3.942038 2.614106 0.000000 25 H 6.025332 5.978909 5.107225 2.529537 0.000000 26 H 6.002245 6.154485 5.017670 3.130571 2.389416 27 H 6.013720 7.213338 7.079419 5.316272 3.899224 28 H 4.265987 5.814868 6.162954 5.271514 4.979151 29 H 3.333291 3.357820 4.052211 2.931034 3.600294 30 H 4.350167 5.224789 5.618781 3.770480 2.829353 26 27 28 29 30 26 H 0.000000 27 H 3.083718 0.000000 28 H 3.862330 2.408981 0.000000 29 H 4.843631 5.372258 5.005627 0.000000 30 H 3.958379 3.405511 3.795286 2.339328 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): 1.7036978 0.7103820 0.6167758 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 419.5152721387 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\TS IRC.chk" B after Tr= 0.000036 -0.000349 -0.000065 Rot= 1.000000 0.000116 -0.000018 -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) = 0.250708941170E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-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=8.10D-03 Max=7.09D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.81D-04 Max=1.29D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.44D-04 Max=2.38D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.15D-05 Max=5.21D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.47D-06 Max=8.83D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.08D-06 Max=1.34D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=2.06D-07 Max=1.71D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 29 RMS=2.96D-08 Max=2.81D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.19D-09 Max=3.41D-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 0.004650865 -0.001537221 0.003503048 2 6 0.000024419 0.002419537 -0.000166950 3 6 -0.000380960 0.002821399 0.000136999 4 6 -0.003291440 0.002436612 -0.002970033 5 6 -0.001429595 -0.001890157 -0.002041269 6 6 0.002886584 -0.000652723 0.001529480 7 1 0.000407376 -0.000727555 0.000567249 8 1 -0.000411340 0.000600231 -0.000333537 9 1 -0.000318456 -0.000150915 -0.000315706 10 1 0.000347700 -0.000225383 0.000278615 11 6 -0.001969120 -0.000537820 -0.001228709 12 6 -0.001864038 -0.001710839 0.000003083 13 6 0.000527782 -0.003717542 -0.000219328 14 6 0.001673415 -0.000670341 0.001017285 15 6 -0.000308348 0.002231368 0.001383828 16 6 -0.000683439 0.002250046 -0.000673852 17 1 -0.000198011 -0.000044590 -0.000179777 18 1 -0.000169710 -0.000021989 -0.000120144 19 1 0.000270663 -0.000470615 -0.000052934 20 1 0.000395780 -0.000029923 0.000140733 21 1 0.000114760 -0.000136104 0.000055413 22 1 -0.000147093 -0.000488514 -0.000096253 23 1 -0.000307710 -0.000189714 0.000114642 24 1 -0.000205463 -0.000087806 -0.000179140 25 1 0.000919601 0.000191269 0.000524274 26 1 0.000318990 0.000281993 0.000088726 27 1 -0.000094501 -0.000523930 -0.000204987 28 1 -0.000542919 -0.000000073 -0.000495356 29 1 -0.000020253 0.000310579 -0.000105672 30 1 -0.000195537 0.000270719 0.000040271 ------------------------------------------------------------------- Cartesian Forces: Max 0.004650865 RMS 0.001273285 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 = 0.000000015 at pt 25 Maximum DWI gradient std dev = 0.003248564 at pt 71 Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17538 NET REACTION COORDINATE UP TO THIS POINT = 6.13666 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.022905 -1.367298 -0.196062 2 6 0 -0.846384 -0.763752 -0.948538 3 6 0 -0.496417 0.674865 -0.573459 4 6 0 -1.355061 1.665074 0.091839 5 6 0 -2.736333 1.057912 0.389027 6 6 0 -2.650832 -0.410763 0.839210 7 1 0 -2.802771 -1.641218 -0.936763 8 1 0 -0.864695 1.970061 1.043953 9 1 0 -3.240161 1.653769 1.172871 10 1 0 -3.667219 -0.770695 1.088585 11 6 0 1.373814 -1.571990 0.474490 12 6 0 2.195873 -0.514568 1.259038 13 6 0 2.973725 0.502781 0.400740 14 6 0 2.048454 1.298002 -0.544244 15 6 0 0.827615 0.506312 -0.734259 16 6 0 0.727709 -1.023158 -0.805019 17 1 0 2.034197 -2.418044 0.210157 18 1 0 1.504962 0.042853 1.922545 19 1 0 3.517472 1.200482 1.063220 20 1 0 1.807674 2.292293 -0.118095 21 1 0 2.553420 1.494729 -1.510680 22 1 0 3.741054 -0.026254 -0.193703 23 1 0 2.906734 -1.040868 1.922614 24 1 0 0.595982 -1.981878 1.145145 25 1 0 -1.733556 -2.311402 0.299614 26 1 0 -2.062913 -0.464690 1.776282 27 1 0 -3.370557 1.132006 -0.514849 28 1 0 -1.456120 2.593100 -0.503889 29 1 0 1.144647 -1.512321 -1.696222 30 1 0 -1.075587 -0.847957 -2.036298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521411 0.000000 3 C 2.577407 1.527344 0.000000 4 C 3.118362 2.690786 1.469831 0.000000 5 C 2.594793 2.946090 2.467859 1.537815 0.000000 6 C 1.543061 2.564503 2.795662 2.558648 1.538500 7 H 1.109892 2.144187 3.288693 3.753059 3.007896 8 H 3.743935 3.382911 2.104562 1.113552 2.182652 9 H 3.533063 4.009358 3.396476 2.173099 1.106029 10 H 2.170258 3.479516 3.860832 3.503219 2.167887 11 C 3.468319 2.758176 3.105530 4.251089 4.880265 12 C 4.543408 3.767070 3.467164 4.326931 5.249406 13 C 5.368397 4.244749 3.608402 4.492743 5.736991 14 C 4.878629 3.576922 2.620214 3.481847 4.880862 15 C 3.453337 2.112167 1.344369 2.605618 3.777269 16 C 2.838157 1.601766 2.106036 3.516941 4.213808 17 H 4.210601 3.518096 4.072364 5.307817 5.905270 18 H 4.350042 3.797704 3.261133 3.763351 4.622834 19 H 6.234987 5.191206 4.366497 4.990091 6.291656 20 H 5.298304 4.131957 2.851712 3.231156 4.735912 21 H 5.555373 4.120122 3.294247 4.227684 5.637480 22 H 5.917908 4.707257 4.311838 5.377036 6.593294 23 H 5.375564 4.733519 4.555827 5.369987 6.212968 24 H 3.005846 2.819176 3.347420 4.268053 4.573440 25 H 1.104876 2.177195 3.348218 3.999848 3.516508 26 H 2.169434 2.999004 3.045288 2.806117 2.167091 27 H 2.857326 3.186445 2.910858 2.171280 1.106672 28 H 4.012575 3.440632 2.146041 1.107401 2.189303 29 H 3.507834 2.254682 2.955921 4.420581 5.100624 30 H 2.133915 1.114830 2.189594 3.304905 3.503229 6 7 8 9 10 6 C 0.000000 7 H 2.165914 0.000000 8 H 2.983375 4.552001 0.000000 9 H 2.172770 3.936852 2.399896 0.000000 10 H 1.106699 2.367935 3.920188 2.463232 0.000000 11 C 4.204669 4.409114 4.228632 5.672920 5.141128 12 C 4.865962 5.574705 3.948002 5.853168 5.871159 13 C 5.715108 6.305042 4.159339 6.366580 6.796839 14 C 5.188170 5.685725 3.385331 5.571759 6.294010 15 C 3.926375 4.222866 2.858061 4.636875 5.015680 16 C 3.806974 3.586592 3.861840 5.178994 4.792167 17 H 5.135599 5.031416 5.324871 6.732409 5.999295 18 H 4.318565 5.437674 3.178258 5.066878 5.301774 19 H 6.379205 7.212535 4.449271 6.773706 7.450233 20 H 5.301058 6.115466 2.931850 5.249280 6.388461 21 H 6.019727 6.233163 4.293670 6.386886 7.112291 22 H 6.486213 6.780995 5.170105 7.309403 7.555195 23 H 5.697134 6.413650 4.905243 6.753333 6.632153 24 H 3.619916 4.000239 4.214455 5.285328 4.432273 25 H 2.178299 1.766634 4.431690 4.330706 2.595247 26 H 1.107547 3.048314 2.810701 2.497576 1.772107 27 H 2.175228 2.862021 3.067825 1.771338 2.505849 28 H 3.500635 4.464337 1.770248 2.622340 4.328978 29 H 4.695477 4.021878 4.865490 6.122284 5.608852 30 H 3.307730 2.195770 4.180149 4.608989 4.060470 11 12 13 14 15 11 C 0.000000 12 C 1.552237 0.000000 13 C 2.621037 1.541664 0.000000 14 C 3.119265 2.561049 1.543211 0.000000 15 C 2.465511 2.624416 2.427761 1.467422 0.000000 16 C 1.534865 2.583506 2.971017 2.683311 1.534362 17 H 1.105344 2.179338 3.074127 3.791876 3.301457 18 H 2.172966 1.108295 2.164414 2.820608 2.780683 19 H 3.553657 2.174020 1.105136 2.179786 3.308797 20 H 3.933456 3.150502 2.198003 1.108238 2.128357 21 H 3.838898 3.440415 2.194116 1.108012 2.134994 22 H 2.905101 2.176348 1.105457 2.177483 3.010640 23 H 2.174626 1.105734 2.168742 3.506044 3.711533 24 H 1.105806 2.173850 3.518712 3.965012 3.126803 25 H 3.198915 4.426005 5.485285 5.295611 3.945631 26 H 3.838211 4.290372 5.309976 5.039371 3.949786 27 H 5.549724 6.069846 6.440819 5.421632 4.250210 28 H 5.129690 5.109067 4.981096 3.736434 3.102129 29 H 2.183590 3.291527 3.435609 3.168885 2.258486 30 H 3.581597 4.655410 4.915341 4.073205 2.674234 16 17 18 19 20 16 C 0.000000 17 H 2.164070 0.000000 18 H 3.029869 3.044401 0.000000 19 H 4.027117 4.002693 2.475629 0.000000 20 H 3.553928 4.727191 3.052183 2.347545 0.000000 21 H 3.189190 4.305887 3.872239 2.764225 1.769615 22 H 3.232302 2.965994 3.079511 1.770516 3.019824 23 H 3.491196 2.364412 1.771840 2.476936 4.059851 24 H 2.177070 1.770002 2.351623 4.320791 4.618713 25 H 2.989584 3.770323 4.320234 6.363153 5.823126 26 H 3.842209 4.801526 3.606761 5.867023 5.115766 27 H 4.639473 6.506908 5.558581 7.066820 5.321443 28 H 4.235223 6.148474 4.599929 5.397391 3.300253 29 H 1.098799 2.290396 3.955232 4.539176 4.171950 30 H 2.190574 4.145176 4.808867 5.907563 4.674812 21 22 23 24 25 21 H 0.000000 22 H 2.336299 0.000000 23 H 4.282708 2.490849 0.000000 24 H 4.792887 3.938078 2.613338 0.000000 25 H 6.011818 5.952867 5.077467 2.500051 0.000000 26 H 5.996163 6.144844 5.005076 3.125686 2.387335 27 H 6.018036 7.212470 7.075803 5.308981 3.898741 28 H 4.277436 5.828194 6.174798 5.278338 4.977623 29 H 3.325870 3.347728 4.052553 2.931703 3.592485 30 H 4.351338 5.222105 5.618636 3.768486 2.833916 26 27 28 29 30 26 H 0.000000 27 H 3.083610 0.000000 28 H 3.862312 2.408316 0.000000 29 H 4.841927 5.364250 5.004011 0.000000 30 H 3.956952 3.391452 3.786022 2.342322 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): 1.7038554 0.7111377 0.6170906 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 419.5792797476 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\TS IRC.chk" B after Tr= 0.000028 -0.000344 -0.000063 Rot= 1.000000 0.000115 -0.000017 -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) = 0.243549689744E-01 A.U. after 11 cycles NFock= 10 Conv=0.47D-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=8.10D-03 Max=7.08D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.80D-04 Max=1.29D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.44D-04 Max=2.36D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.15D-05 Max=5.18D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.46D-06 Max=8.76D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.07D-06 Max=1.34D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=2.06D-07 Max=1.71D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 29 RMS=2.95D-08 Max=2.81D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.18D-09 Max=3.57D-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 0.004447106 -0.001357227 0.003441931 2 6 0.000056281 0.002224965 -0.000138921 3 6 -0.000367470 0.002614099 0.000106018 4 6 -0.003208597 0.002220967 -0.002945865 5 6 -0.001426599 -0.001817453 -0.001987516 6 6 0.002760183 -0.000533038 0.001579087 7 1 0.000394438 -0.000671467 0.000551045 8 1 -0.000403707 0.000569460 -0.000332217 9 1 -0.000309346 -0.000138757 -0.000312289 10 1 0.000336989 -0.000209650 0.000282831 11 6 -0.001888585 -0.000490274 -0.001257747 12 6 -0.001762407 -0.001697861 -0.000006179 13 6 0.000496952 -0.003590514 -0.000182204 14 6 0.001586724 -0.000588737 0.001092503 15 6 -0.000277892 0.002178599 0.001301038 16 6 -0.000545462 0.002202623 -0.000745429 17 1 -0.000196412 -0.000047392 -0.000172213 18 1 -0.000156861 -0.000029622 -0.000109790 19 1 0.000262288 -0.000460123 -0.000048245 20 1 0.000374775 -0.000031344 0.000155419 21 1 0.000110124 -0.000113276 0.000066376 22 1 -0.000147284 -0.000467808 -0.000096019 23 1 -0.000292074 -0.000191820 0.000102893 24 1 -0.000206197 -0.000073439 -0.000183169 25 1 0.000865590 0.000193802 0.000501433 26 1 0.000306618 0.000285381 0.000089650 27 1 -0.000091989 -0.000511233 -0.000197236 28 1 -0.000520226 -0.000017592 -0.000488281 29 1 -0.000008113 0.000307924 -0.000110615 30 1 -0.000188848 0.000240809 0.000043713 ------------------------------------------------------------------- Cartesian Forces: Max 0.004447106 RMS 0.001225143 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 = 0.000000014 at pt 25 Maximum DWI gradient std dev = 0.003271317 at pt 71 Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17538 NET REACTION COORDINATE UP TO THIS POINT = 6.31204 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.014324 -1.369755 -0.189327 2 6 0 -0.846210 -0.759519 -0.948790 3 6 0 -0.497115 0.679810 -0.573295 4 6 0 -1.361300 1.669240 0.086059 5 6 0 -2.739128 1.054404 0.385167 6 6 0 -2.645509 -0.411704 0.842349 7 1 0 -2.794410 -1.656600 -0.924645 8 1 0 -0.873841 1.983212 1.036563 9 1 0 -3.247375 1.650778 1.165714 10 1 0 -3.659600 -0.775528 1.095271 11 6 0 1.370177 -1.572922 0.471995 12 6 0 2.192499 -0.517903 1.259011 13 6 0 2.974666 0.495834 0.400412 14 6 0 2.051487 1.296918 -0.542027 15 6 0 0.827080 0.510538 -0.731774 16 6 0 0.726738 -1.018873 -0.806536 17 1 0 2.029643 -2.419200 0.206187 18 1 0 1.501379 0.042097 1.920121 19 1 0 3.523622 1.189959 1.062260 20 1 0 1.816169 2.291695 -0.114223 21 1 0 2.555958 1.492343 -1.509026 22 1 0 3.737740 -0.037074 -0.196044 23 1 0 2.900132 -1.045432 1.924946 24 1 0 0.591157 -1.983482 1.140836 25 1 0 -1.713599 -2.307648 0.311579 26 1 0 -2.055682 -0.458007 1.778652 27 1 0 -3.372917 1.120201 -0.519669 28 1 0 -1.468129 2.592881 -0.515465 29 1 0 1.144577 -1.505173 -1.698906 30 1 0 -1.079928 -0.842614 -2.035390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521072 0.000000 3 C 2.578773 1.527918 0.000000 4 C 3.120540 2.689814 1.469875 0.000000 5 C 2.594597 2.941581 2.466899 1.538148 0.000000 6 C 1.542924 2.562544 2.794825 2.559589 1.538588 7 H 1.109733 2.144952 3.295425 3.759859 3.011347 8 H 3.747786 3.385996 2.105332 1.113398 2.183185 9 H 3.532729 4.005777 3.395712 2.173310 1.105997 10 H 2.170307 3.477585 3.860496 3.503938 2.167987 11 C 3.454485 2.755472 3.107124 4.256938 4.878193 12 C 4.529977 3.763843 3.467836 4.334616 5.249447 13 C 5.358940 4.242093 3.610432 4.502921 5.741051 14 C 4.875075 3.576456 2.622437 3.490019 4.885539 15 C 3.450120 2.111881 1.344345 2.607767 3.776399 16 C 2.831516 1.600521 2.106595 3.518888 4.210803 17 H 4.196598 3.515543 4.073815 5.313028 5.902469 18 H 4.336273 3.792679 3.258494 3.769125 4.621985 19 H 6.227957 5.190397 4.370540 5.004512 6.300703 20 H 5.299484 4.134571 2.856607 3.244052 4.746684 21 H 5.551638 4.118191 3.295005 4.233261 5.640717 22 H 5.904432 4.701186 4.311640 5.384356 6.593856 23 H 5.359778 4.730242 4.556201 5.376872 6.211400 24 H 2.989068 2.816140 3.348987 4.273994 4.570622 25 H 1.104982 2.176602 3.344809 3.998826 3.515753 26 H 2.169317 2.998778 3.042271 2.805747 2.167091 27 H 2.855659 3.178324 2.909821 2.171394 1.106683 28 H 4.013375 3.437025 2.146171 1.107410 2.189403 29 H 3.503687 2.254309 2.955724 4.420680 5.096858 30 H 2.135163 1.114554 2.189787 3.299867 3.494384 6 7 8 9 10 6 C 0.000000 7 H 2.166612 0.000000 8 H 2.985323 4.558855 0.000000 9 H 2.172703 3.938721 2.400178 0.000000 10 H 1.106669 2.367467 3.921039 2.462083 0.000000 11 C 4.196585 4.393335 4.242693 5.674087 5.130591 12 C 4.857078 5.561857 3.963268 5.856971 5.860055 13 C 5.710105 6.298491 4.174683 6.374431 6.790631 14 C 5.186295 5.687916 3.394185 5.578489 6.292240 15 C 3.922661 4.224794 2.861628 4.637002 5.012221 16 C 3.802568 3.580382 3.869287 5.177874 4.787071 17 H 5.127552 5.013166 5.338631 6.732929 5.988290 18 H 4.308620 5.425133 3.192220 5.070270 5.290046 19 H 6.377449 7.208899 4.468510 6.787448 7.447342 20 H 5.303769 6.123991 2.942044 5.261985 6.391774 21 H 6.017443 6.235686 4.299360 6.392027 7.110468 22 H 6.477999 6.769247 5.183392 7.314031 7.545425 23 H 5.685751 6.396993 4.919836 6.755577 6.617499 24 H 3.610484 3.979338 4.229865 5.286094 4.419295 25 H 2.178251 1.766428 4.431961 4.330260 2.597784 26 H 1.107566 3.047976 2.811938 2.498559 1.772112 27 H 2.175074 2.865188 3.067903 1.771380 2.506792 28 H 3.501058 4.470407 1.770216 2.622906 4.329340 29 H 4.692377 4.017217 4.870897 6.120075 5.605348 30 H 3.304257 2.199041 4.179074 4.600206 4.057123 11 12 13 14 15 11 C 0.000000 12 C 1.551990 0.000000 13 C 2.619019 1.541635 0.000000 14 C 3.119039 2.560702 1.543433 0.000000 15 C 2.466742 2.623982 2.427794 1.467505 0.000000 16 C 1.534805 2.581842 2.967194 2.681009 1.534521 17 H 1.105322 2.179425 3.070540 3.790756 3.302922 18 H 2.173147 1.108294 2.164710 2.817688 2.776087 19 H 3.552358 2.174256 1.105081 2.179990 3.309306 20 H 3.934187 3.149799 2.198199 1.108140 2.128894 21 H 3.837495 3.440235 2.194151 1.108048 2.134732 22 H 2.900079 2.176269 1.105456 2.177771 3.009788 23 H 2.174874 1.105668 2.169162 3.506103 3.711704 24 H 1.105793 2.173979 3.518004 3.965554 3.127693 25 H 3.174150 4.399820 5.463262 5.281800 3.935201 26 H 3.832349 4.280264 5.302241 5.033304 3.943429 27 H 5.543758 6.068026 6.444237 5.427328 4.249312 28 H 5.136630 5.121126 4.997486 3.750723 3.106594 29 H 2.183644 3.289698 3.429343 3.164264 2.258149 30 H 3.580970 4.654814 4.915720 4.075965 2.677147 16 17 18 19 20 16 C 0.000000 17 H 2.164275 0.000000 18 H 3.026612 3.045426 0.000000 19 H 4.024164 3.998858 2.478504 0.000000 20 H 3.553311 4.726602 3.049318 2.348048 0.000000 21 H 3.185238 4.303386 3.869677 2.763932 1.769669 22 H 3.225331 2.958700 3.079892 1.770532 3.020314 23 H 3.490751 2.366247 1.771795 2.475872 4.058277 24 H 2.177409 1.769933 2.353457 4.321603 4.620928 25 H 2.977645 3.746387 4.294740 6.342338 5.813306 26 H 3.839222 4.796750 3.594829 5.861539 5.112247 27 H 4.633045 6.499376 5.556406 7.075988 5.335110 28 H 4.236381 6.154360 4.610483 5.419869 3.322397 29 H 1.098819 2.290888 3.952052 4.532949 4.168748 30 H 2.192075 4.144843 4.805406 5.909269 4.679974 21 22 23 24 25 21 H 0.000000 22 H 2.336589 0.000000 23 H 4.283798 2.493385 0.000000 24 H 4.792032 3.934048 2.612687 0.000000 25 H 5.998637 5.927080 5.048035 2.470759 0.000000 26 H 5.989984 6.135173 4.992651 3.120840 2.385476 27 H 6.022365 7.211481 7.072288 5.301322 3.898007 28 H 4.288546 5.841212 6.186650 5.284609 4.975886 29 H 3.318606 3.337424 4.052856 2.932437 3.585413 30 H 4.353015 5.219388 5.618388 3.765969 2.838333 26 27 28 29 30 26 H 0.000000 27 H 3.083525 0.000000 28 H 3.862137 2.407700 0.000000 29 H 4.840622 5.356393 5.002080 0.000000 30 H 3.955621 3.377552 3.776704 2.345342 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): 1.7040782 0.7118703 0.6173962 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 419.6432656475 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\TS IRC.chk" B after Tr= 0.000023 -0.000338 -0.000061 Rot= 1.000000 0.000114 -0.000017 -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) = 0.236664212752E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-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=8.10D-03 Max=7.08D-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=1.44D-04 Max=2.34D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.14D-05 Max=5.16D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.44D-06 Max=8.70D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.07D-06 Max=1.34D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=2.06D-07 Max=1.72D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 30 RMS=2.95D-08 Max=2.81D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.18D-09 Max=3.73D-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 0.004252079 -0.001194841 0.003370977 2 6 0.000079780 0.002050636 -0.000112327 3 6 -0.000355919 0.002430326 0.000069951 4 6 -0.003119534 0.002030205 -0.002916608 5 6 -0.001411903 -0.001746138 -0.001934261 6 6 0.002645948 -0.000422910 0.001609727 7 1 0.000381523 -0.000620384 0.000534663 8 1 -0.000394952 0.000540092 -0.000330235 9 1 -0.000299635 -0.000128205 -0.000307917 10 1 0.000327093 -0.000194364 0.000285299 11 6 -0.001802399 -0.000457336 -0.001275456 12 6 -0.001659195 -0.001684723 -0.000019900 13 6 0.000464971 -0.003457552 -0.000150787 14 6 0.001492569 -0.000511733 0.001162981 15 6 -0.000252788 0.002115096 0.001224623 16 6 -0.000436605 0.002142772 -0.000790075 17 1 -0.000192692 -0.000049319 -0.000166501 18 1 -0.000144421 -0.000037123 -0.000100222 19 1 0.000252878 -0.000448482 -0.000043727 20 1 0.000352345 -0.000033073 0.000169733 21 1 0.000104459 -0.000090481 0.000076762 22 1 -0.000146643 -0.000445867 -0.000095921 23 1 -0.000275922 -0.000193089 0.000091233 24 1 -0.000203648 -0.000063183 -0.000184924 25 1 0.000815679 0.000195407 0.000479424 26 1 0.000295313 0.000287511 0.000089077 27 1 -0.000088867 -0.000497846 -0.000189328 28 1 -0.000498081 -0.000032164 -0.000479634 29 1 0.000000635 0.000302799 -0.000113208 30 1 -0.000182067 0.000213969 0.000046578 ------------------------------------------------------------------- Cartesian Forces: Max 0.004252079 RMS 0.001178738 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 = 0.000000013 at pt 25 Maximum DWI gradient std dev = 0.003303655 at pt 71 Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17538 NET REACTION COORDINATE UP TO THIS POINT = 6.48742 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.005792 -1.371998 -0.182478 2 6 0 -0.845991 -0.755457 -0.949000 3 6 0 -0.497819 0.684596 -0.573203 4 6 0 -1.367600 1.673204 0.080112 5 6 0 -2.741993 1.050902 0.381262 6 6 0 -2.640197 -0.412467 0.845659 7 1 0 -2.785999 -1.671410 -0.912410 8 1 0 -0.883124 1.996199 1.028940 9 1 0 -3.254636 1.647913 1.158390 10 1 0 -3.651916 -0.780192 1.102269 11 6 0 1.366576 -1.573837 0.469375 12 6 0 2.189202 -0.521344 1.258951 13 6 0 2.975577 0.488886 0.400130 14 6 0 2.054443 1.295943 -0.539582 15 6 0 0.826570 0.514794 -0.729338 16 6 0 0.725928 -1.014548 -0.808182 17 1 0 2.025021 -2.420442 0.202179 18 1 0 1.497954 0.041127 1.917823 19 1 0 3.529783 1.179314 1.061373 20 1 0 1.824446 2.291028 -0.109855 21 1 0 2.558444 1.490412 -1.507058 22 1 0 3.734317 -0.047785 -0.198479 23 1 0 2.893664 -1.050199 1.927087 24 1 0 0.586237 -1.984943 1.136335 25 1 0 -1.694019 -2.303672 0.323480 26 1 0 -2.048418 -0.451018 1.781099 27 1 0 -3.375296 1.108258 -0.524500 28 1 0 -1.480090 2.592332 -0.527286 29 1 0 1.144686 -1.497889 -1.701743 30 1 0 -1.084279 -0.837677 -2.034383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520795 0.000000 3 C 2.579967 1.528464 0.000000 4 C 3.122419 2.688781 1.469927 0.000000 5 C 2.594271 2.937236 2.466070 1.538476 0.000000 6 C 1.542801 2.560785 2.794012 2.560389 1.538661 7 H 1.109582 2.145679 3.301756 3.766086 3.014384 8 H 3.751356 3.388987 2.106092 1.113246 2.183682 9 H 3.532337 4.002356 3.395060 2.173529 1.105962 10 H 2.170376 3.475850 3.860199 3.504577 2.168114 11 C 3.440715 2.752632 3.108610 4.262690 4.876204 12 C 4.516559 3.760619 3.468597 4.342413 5.249665 13 C 5.349426 4.239448 3.612500 4.513115 5.745157 14 C 4.871441 3.576084 2.624674 3.498103 4.890173 15 C 3.446929 2.111694 1.344328 2.609887 3.775644 16 C 2.825167 1.599339 2.107099 3.520787 4.208009 17 H 4.182660 3.512847 4.075193 5.318150 5.899722 18 H 4.322548 3.787783 3.256129 3.775217 4.621453 19 H 6.220849 5.189638 4.374719 5.019081 6.309851 20 H 5.300354 4.137205 2.861508 3.256832 4.757255 21 H 5.547987 4.116496 3.295781 4.238673 5.643896 22 H 5.890896 4.695030 4.311355 5.391566 6.594377 23 H 5.344014 4.726919 4.556657 5.383922 6.210059 24 H 2.972134 2.812744 3.350244 4.279618 4.567669 25 H 1.105085 2.176081 3.341360 3.997665 3.514933 26 H 2.169252 2.998658 3.039196 2.805208 2.167108 27 H 2.853803 3.170334 2.908906 2.171535 1.106692 28 H 4.013871 3.433309 2.146257 1.107421 2.189489 29 H 3.499932 2.254023 2.955447 4.420681 5.093281 30 H 2.136408 1.114270 2.190046 3.294827 3.485698 6 7 8 9 10 6 C 0.000000 7 H 2.167257 0.000000 8 H 2.987067 4.565209 0.000000 9 H 2.172672 3.940272 2.400443 0.000000 10 H 1.106637 2.367069 3.921726 2.461031 0.000000 11 C 4.188627 4.377525 4.256691 5.675387 5.120127 12 C 4.848274 5.548882 3.978708 5.860986 5.848950 13 C 5.705072 6.291693 4.190104 6.382308 6.784337 14 C 5.184323 5.689821 3.402928 5.585097 6.290353 15 C 3.919044 4.226543 2.865163 4.637210 5.008854 16 C 3.798485 3.574347 3.876682 5.176968 4.782287 17 H 5.119598 4.994924 5.352341 6.733545 5.977307 18 H 4.298788 5.412510 3.206549 5.074014 5.278339 19 H 6.375653 7.204968 4.487996 6.801275 7.444337 20 H 5.306122 6.131983 2.952070 5.274383 6.394699 21 H 6.015156 6.238093 4.304823 6.396977 7.108643 22 H 6.469749 6.757246 5.196653 7.318603 7.535570 23 H 5.674487 6.380221 4.934708 6.758128 6.602867 24 H 3.600978 3.958236 4.245003 5.286816 4.406192 25 H 2.178205 1.766239 4.432168 4.329853 2.600166 26 H 1.107581 3.047684 2.812921 2.499648 1.772110 27 H 2.174928 2.867804 3.067986 1.771414 2.507815 28 H 3.501377 4.475848 1.770192 2.623441 4.329687 29 H 4.689641 4.012909 4.876196 6.118044 5.602228 30 H 3.300959 2.202223 4.177950 4.591559 4.053967 11 12 13 14 15 11 C 0.000000 12 C 1.551736 0.000000 13 C 2.616965 1.541597 0.000000 14 C 3.118780 2.560354 1.543661 0.000000 15 C 2.467975 2.623670 2.427880 1.467607 0.000000 16 C 1.534726 2.580206 2.963318 2.678706 1.534677 17 H 1.105298 2.179517 3.067072 3.789801 3.304484 18 H 2.173332 1.108291 2.165005 2.814798 2.771747 19 H 3.551024 2.174496 1.105024 2.180204 3.309924 20 H 3.934759 3.148986 2.198386 1.108042 2.129441 21 H 3.836203 3.440103 2.194179 1.108082 2.134494 22 H 2.895006 2.176176 1.105458 2.178058 3.008870 23 H 2.175114 1.105604 2.169583 3.506157 3.711964 24 H 1.105791 2.174087 3.517211 3.965922 3.128447 25 H 3.149792 4.373924 5.441451 5.268119 3.924991 26 H 3.826686 4.270247 5.294432 5.027017 3.937086 27 H 5.537759 6.066296 6.447647 5.433003 4.248511 28 H 5.143326 5.133159 5.013736 3.764797 3.110895 29 H 2.183747 3.287911 3.423055 3.159710 2.257800 30 H 3.580143 4.654223 4.916203 4.079012 2.680236 16 17 18 19 20 16 C 0.000000 17 H 2.164488 0.000000 18 H 3.023504 3.046400 0.000000 19 H 4.021179 3.995093 2.481392 0.000000 20 H 3.552638 4.726049 3.046331 2.348587 0.000000 21 H 3.181410 4.301257 3.867154 2.763534 1.769722 22 H 3.218194 2.951562 3.080253 1.770547 3.020846 23 H 3.490279 2.367998 1.771746 2.474841 4.056619 24 H 2.177688 1.769861 2.355188 4.322339 4.622778 25 H 2.966251 3.722850 4.269509 6.321692 5.803331 26 H 3.836526 4.792131 3.582967 5.855964 5.108189 27 H 4.626750 6.491780 5.554483 7.085208 5.348663 28 H 4.237334 6.160018 4.621250 5.442361 3.344397 29 H 1.098830 2.291509 3.949003 4.526689 4.165581 30 H 2.193559 4.144285 4.802099 5.911136 4.685433 21 22 23 24 25 21 H 0.000000 22 H 2.336901 0.000000 23 H 4.284907 2.495910 0.000000 24 H 4.791161 3.929977 2.612136 0.000000 25 H 5.985766 5.901551 5.018923 2.441698 0.000000 26 H 5.983670 6.125467 4.980412 3.116095 2.383816 27 H 6.026669 7.210363 7.068881 5.293393 3.897053 28 H 4.299296 5.853920 6.198524 5.290442 4.973974 29 H 3.311579 3.326980 4.053117 2.933219 3.578975 30 H 4.355170 5.216641 5.618046 3.763016 2.842612 26 27 28 29 30 26 H 0.000000 27 H 3.083461 0.000000 28 H 3.861815 2.407133 0.000000 29 H 4.839632 5.348657 4.999870 0.000000 30 H 3.954361 3.363803 3.767356 2.348363 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): 1.7043539 0.7125849 0.6176930 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 419.7072655315 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\TS IRC.chk" B after Tr= 0.000018 -0.000333 -0.000059 Rot= 1.000000 0.000112 -0.000017 -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) = 0.230043819326E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-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=8.09D-03 Max=7.07D-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=1.45D-04 Max=2.32D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.14D-05 Max=5.13D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.43D-06 Max=8.63D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.07D-06 Max=1.34D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=2.06D-07 Max=1.72D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 30 RMS=2.94D-08 Max=2.82D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.17D-09 Max=3.80D-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 0.004063919 -0.001048352 0.003291975 2 6 0.000095627 0.001893184 -0.000088166 3 6 -0.000346461 0.002265274 0.000031192 4 6 -0.003025053 0.001861067 -0.002882984 5 6 -0.001386942 -0.001675614 -0.001881247 6 6 0.002541257 -0.000321090 0.001624477 7 1 0.000368611 -0.000573819 0.000518284 8 1 -0.000385217 0.000512221 -0.000327756 9 1 -0.000289396 -0.000118925 -0.000302751 10 1 0.000317787 -0.000179413 0.000286281 11 6 -0.001711231 -0.000436061 -0.001283952 12 6 -0.001554761 -0.001671414 -0.000036050 13 6 0.000431779 -0.003320132 -0.000124161 14 6 0.001392515 -0.000438984 0.001228431 15 6 -0.000232793 0.002043082 0.001154993 16 6 -0.000350489 0.002073582 -0.000813678 17 1 -0.000187236 -0.000050558 -0.000162202 18 1 -0.000132373 -0.000044521 -0.000091229 19 1 0.000242693 -0.000435868 -0.000039463 20 1 0.000328955 -0.000034945 0.000183391 21 1 0.000097956 -0.000068111 0.000086521 22 1 -0.000145385 -0.000423083 -0.000095940 23 1 -0.000259347 -0.000193642 0.000079793 24 1 -0.000198547 -0.000056204 -0.000184929 25 1 0.000769388 0.000196309 0.000458243 26 1 0.000284852 0.000288518 0.000087270 27 1 -0.000085185 -0.000483858 -0.000181326 28 1 -0.000476437 -0.000044313 -0.000469885 29 1 0.000006792 0.000295869 -0.000113999 30 1 -0.000175278 0.000189801 0.000048869 ------------------------------------------------------------------- Cartesian Forces: Max 0.004063919 RMS 0.001133632 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 = 0.000000012 at pt 25 Maximum DWI gradient std dev = 0.003348897 at pt 71 Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17538 NET REACTION COORDINATE UP TO THIS POINT = 6.66280 # 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 -1.997311 -1.374038 -0.175527 2 6 0 -0.845737 -0.751551 -0.949170 3 6 0 -0.498533 0.689241 -0.573190 4 6 0 -1.373950 1.676990 0.073999 5 6 0 -2.744911 1.047409 0.377311 6 6 0 -2.634884 -0.413054 0.849120 7 1 0 -2.777546 -1.685693 -0.900065 8 1 0 -0.892524 2.009031 1.021082 9 1 0 -3.261927 1.645161 1.150913 10 1 0 -3.644160 -0.784675 1.109561 11 6 0 1.363028 -1.574753 0.466638 12 6 0 2.185996 -0.524896 1.258854 13 6 0 2.976453 0.481952 0.399890 14 6 0 2.057299 1.295080 -0.536905 15 6 0 0.826078 0.519063 -0.726946 16 6 0 0.725248 -1.010204 -0.809927 17 1 0 2.020369 -2.421758 0.198104 18 1 0 1.494697 0.039928 1.915651 19 1 0 3.535934 1.168572 1.060561 20 1 0 1.832458 2.290284 -0.104975 21 1 0 2.560854 1.488963 -1.504768 22 1 0 3.730795 -0.058348 -0.201016 23 1 0 2.887355 -1.055162 1.929026 24 1 0 0.581275 -1.986319 1.131670 25 1 0 -1.674785 -2.299480 0.335321 26 1 0 -2.041107 -0.443732 1.783598 27 1 0 -3.377680 1.096191 -0.529336 28 1 0 -1.491997 2.591482 -0.539334 29 1 0 1.144930 -1.490504 -1.704699 30 1 0 -1.088636 -0.833124 -2.033282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520571 0.000000 3 C 2.581005 1.528984 0.000000 4 C 3.124037 2.687693 1.469986 0.000000 5 C 2.593828 2.933031 2.465351 1.538799 0.000000 6 C 1.542690 2.559194 2.793209 2.561063 1.538721 7 H 1.109437 2.146373 3.307726 3.771805 3.017052 8 H 3.754675 3.391887 2.106842 1.113099 2.184147 9 H 3.531891 3.999068 3.394505 2.173755 1.105926 10 H 2.170464 3.474283 3.859929 3.505144 2.168264 11 C 3.427031 2.749694 3.110035 4.268378 4.874309 12 C 4.503170 3.757412 3.469468 4.350333 5.250058 13 C 5.339862 4.236818 3.614606 4.523309 5.749283 14 C 4.867715 3.575791 2.626906 3.506071 4.894728 15 C 3.443750 2.111589 1.344319 2.611978 3.774983 16 C 2.819072 1.598213 2.107557 3.522637 4.205391 17 H 4.168821 3.510042 4.076527 5.323208 5.897045 18 H 4.308879 3.783023 3.254060 3.781638 4.621232 19 H 6.213660 5.188923 4.379021 5.033761 6.319061 20 H 5.300883 4.139825 2.866371 3.269437 4.767562 21 H 5.544414 4.115028 3.296550 4.243884 5.646976 22 H 5.877320 4.688807 4.310988 5.398654 6.594842 23 H 5.328301 4.723576 4.557222 5.391151 6.208950 24 H 2.955123 2.809076 3.351291 4.285021 4.564656 25 H 1.105184 2.175620 3.337876 3.996386 3.514058 26 H 2.169230 2.998614 3.036053 2.804512 2.167138 27 H 2.851776 3.162459 2.908096 2.171699 1.106700 28 H 4.014106 3.429502 2.146309 1.107434 2.189565 29 H 3.496514 2.253804 2.955092 4.420582 5.089857 30 H 2.137646 1.113981 2.190362 3.289789 3.477156 6 7 8 9 10 6 C 0.000000 7 H 2.167859 0.000000 8 H 2.988625 4.571116 0.000000 9 H 2.172673 3.941538 2.400693 0.000000 10 H 1.106603 2.366738 3.922260 2.460063 0.000000 11 C 4.180806 4.361712 4.270648 5.676820 5.109747 12 C 4.839553 5.535804 3.994322 5.865207 5.837850 13 C 5.699995 6.284669 4.205572 6.390185 6.777942 14 C 5.182216 5.691451 3.411526 5.591552 6.288312 15 C 3.915492 4.228122 2.868658 4.637481 5.005548 16 C 3.794669 3.568470 3.884014 5.176236 4.777764 17 H 5.111760 4.976721 5.366017 6.734265 5.966379 18 H 4.289069 5.399822 3.221249 5.078097 5.266650 19 H 6.373793 7.200757 4.507679 6.815146 7.441191 20 H 5.308057 6.139437 2.961864 5.286416 6.397172 21 H 6.012832 6.240402 4.310014 6.401705 7.106782 22 H 6.461461 6.745029 5.209863 7.323102 7.525632 23 H 5.663358 6.363366 4.949862 6.760982 6.588276 24 H 3.591472 3.937003 4.259946 5.287553 4.393033 25 H 2.178161 1.766068 4.432321 4.329480 2.602407 26 H 1.107593 3.047434 2.813667 2.500833 1.772103 27 H 2.174789 2.869926 3.068074 1.771441 2.508914 28 H 3.501604 4.480735 1.770174 2.623950 4.330023 29 H 4.687205 4.008909 4.881378 6.116151 5.599432 30 H 3.297815 2.205327 4.176775 4.583032 4.050989 11 12 13 14 15 11 C 0.000000 12 C 1.551478 0.000000 13 C 2.614887 1.541553 0.000000 14 C 3.118502 2.560005 1.543892 0.000000 15 C 2.469215 2.623476 2.428013 1.467728 0.000000 16 C 1.534632 2.578596 2.959410 2.676422 1.534832 17 H 1.105271 2.179613 3.063715 3.788996 3.306127 18 H 2.173516 1.108288 2.165299 2.811932 2.767660 19 H 3.549662 2.174738 1.104967 2.180427 3.310643 20 H 3.935177 3.148055 2.198562 1.107947 2.129993 21 H 3.835047 3.440022 2.194200 1.108114 2.134283 22 H 2.889908 2.176073 1.105462 2.178343 3.007888 23 H 2.175346 1.105540 2.170004 3.506202 3.712309 24 H 1.105800 2.174181 3.516354 3.966153 3.129108 25 H 3.125825 4.348297 5.419829 5.254531 3.914960 26 H 3.821221 4.260322 5.286535 5.020472 3.930719 27 H 5.531747 6.064655 6.451028 5.438623 4.247789 28 H 5.149822 5.145184 5.029841 3.778646 3.115059 29 H 2.183888 3.286162 3.416775 3.155256 2.257438 30 H 3.579144 4.653641 4.916777 4.082316 2.683478 16 17 18 19 20 16 C 0.000000 17 H 2.164705 0.000000 18 H 3.020530 3.047326 0.000000 19 H 4.018176 3.991396 2.484284 0.000000 20 H 3.551913 4.725517 3.043208 2.349157 0.000000 21 H 3.177749 4.299493 3.864668 2.763031 1.769773 22 H 3.210937 2.944582 3.080596 1.770559 3.021420 23 H 3.489784 2.369672 1.771694 2.473839 4.054871 24 H 2.177918 1.769786 2.356829 4.323009 4.624293 25 H 2.955332 3.699722 4.244512 6.301186 5.793146 26 H 3.834056 4.787689 3.571173 5.850273 5.103534 27 H 4.620569 6.484140 5.552811 7.094439 5.362041 28 H 4.238106 6.165477 4.632248 5.464835 3.366213 29 H 1.098835 2.292223 3.946073 4.520425 4.162471 30 H 2.195024 4.143519 4.798948 5.913146 4.691144 21 22 23 24 25 21 H 0.000000 22 H 2.337243 0.000000 23 H 4.286037 2.498421 0.000000 24 H 4.790316 3.925889 2.611674 0.000000 25 H 5.973179 5.876277 4.990125 2.412891 0.000000 26 H 5.977183 6.115723 4.968374 3.111506 2.382330 27 H 6.030915 7.209104 7.065588 5.285275 3.895904 28 H 4.309665 5.866312 6.210439 5.295939 4.971916 29 H 3.304850 3.316449 4.053335 2.934030 3.573083 30 H 4.357774 5.213866 5.617624 3.759705 2.846761 26 27 28 29 30 26 H 0.000000 27 H 3.083416 0.000000 28 H 3.861355 2.406616 0.000000 29 H 4.838883 5.341018 4.997406 0.000000 30 H 3.953151 3.350199 3.757993 2.351368 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): 1.7046716 0.7132856 0.6179811 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 419.7712871693 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\TS IRC.chk" B after Tr= 0.000014 -0.000327 -0.000056 Rot= 1.000000 0.000111 -0.000017 -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) = 0.223681297093E-01 A.U. after 11 cycles NFock= 10 Conv=0.43D-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=8.09D-03 Max=7.06D-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=1.45D-04 Max=2.30D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.14D-05 Max=5.11D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.42D-06 Max=8.57D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.07D-06 Max=1.34D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=2.05D-07 Max=1.72D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 29 RMS=2.94D-08 Max=2.82D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.16D-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 0.003881508 -0.000916112 0.003206567 2 6 0.000104942 0.001749619 -0.000066769 3 6 -0.000339098 0.002115094 -0.000008470 4 6 -0.002926086 0.001710599 -0.002845623 5 6 -0.001353306 -0.001605355 -0.001828227 6 6 0.002444006 -0.000226496 0.001625883 7 1 0.000355707 -0.000531259 0.000502018 8 1 -0.000374647 0.000485848 -0.000324899 9 1 -0.000278703 -0.000110649 -0.000296902 10 1 0.000308888 -0.000164732 0.000285948 11 6 -0.001616025 -0.000423936 -0.001285125 12 6 -0.001449621 -0.001657878 -0.000053338 13 6 0.000397585 -0.003179451 -0.000101490 14 6 0.001288098 -0.000370230 0.001288736 15 6 -0.000217523 0.001964500 0.001092111 16 6 -0.000282203 0.001997472 -0.000821015 17 1 -0.000180379 -0.000051240 -0.000158987 18 1 -0.000120704 -0.000051828 -0.000082664 19 1 0.000231944 -0.000422432 -0.000035484 20 1 0.000304990 -0.000036851 0.000196199 21 1 0.000090798 -0.000046444 0.000095640 22 1 -0.000143644 -0.000399763 -0.000096031 23 1 -0.000242457 -0.000193601 0.000068635 24 1 -0.000191498 -0.000051821 -0.000183606 25 1 0.000726262 0.000196642 0.000437875 26 1 0.000275023 0.000288521 0.000084465 27 1 -0.000081044 -0.000469327 -0.000173262 28 1 -0.000455256 -0.000054467 -0.000459385 29 1 0.000010973 0.000287648 -0.000113423 30 1 -0.000168534 0.000167929 0.000050624 ------------------------------------------------------------------- Cartesian Forces: Max 0.003881508 RMS 0.001089579 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 = 0.000000011 at pt 25 Maximum DWI gradient std dev = 0.003408596 at pt 71 Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17538 NET REACTION COORDINATE UP TO THIS POINT = 6.83819 # 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 -1.988881 -1.375885 -0.168486 2 6 0 -0.845459 -0.747789 -0.949303 3 6 0 -0.499261 0.693756 -0.573265 4 6 0 -1.380338 1.680615 0.067723 5 6 0 -2.747866 1.043930 0.373315 6 6 0 -2.629561 -0.413463 0.852713 7 1 0 -2.769059 -1.699488 -0.887613 8 1 0 -0.902021 2.021721 1.012988 9 1 0 -3.269233 1.642508 1.143293 10 1 0 -3.636324 -0.788964 1.117131 11 6 0 1.359549 -1.575689 0.463792 12 6 0 2.182891 -0.528563 1.258714 13 6 0 2.977287 0.475048 0.399686 14 6 0 2.060037 1.294330 -0.533990 15 6 0 0.825594 0.523328 -0.724587 16 6 0 0.724677 -1.005855 -0.811745 17 1 0 2.015722 -2.423143 0.193935 18 1 0 1.491613 0.038485 1.913608 19 1 0 3.542052 1.157754 1.059821 20 1 0 1.840164 2.289457 -0.099569 21 1 0 2.563164 1.488015 -1.502150 22 1 0 3.727180 -0.068728 -0.203660 23 1 0 2.881234 -1.060319 1.930751 24 1 0 0.576319 -1.987664 1.126861 25 1 0 -1.655866 -2.295077 0.347108 26 1 0 -2.033740 -0.436158 1.786128 27 1 0 -3.380056 1.084017 -0.534170 28 1 0 -1.503844 2.590356 -0.551600 29 1 0 1.145276 -1.483046 -1.707751 30 1 0 -1.092997 -0.828935 -2.032095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520391 0.000000 3 C 2.581903 1.529480 0.000000 4 C 3.125430 2.686556 1.470052 0.000000 5 C 2.593282 2.928946 2.464723 1.539119 0.000000 6 C 1.542587 2.557743 2.792404 2.561626 1.538769 7 H 1.109298 2.147038 3.313369 3.777077 3.019393 8 H 3.757774 3.394697 2.107583 1.112954 2.184583 9 H 3.531397 3.995892 3.394031 2.173988 1.105887 10 H 2.170566 3.472862 3.859671 3.505646 2.168437 11 C 3.413455 2.746692 3.111438 4.274035 4.872520 12 C 4.489825 3.754238 3.470469 4.358386 5.250622 13 C 5.330253 4.234205 3.616747 4.533486 5.753408 14 C 4.863885 3.575563 2.629114 3.513895 4.899167 15 C 3.440570 2.111553 1.344317 2.614041 3.774392 16 C 2.813200 1.597137 2.107979 3.524440 4.202920 17 H 4.155110 3.507158 4.077842 5.328225 5.894450 18 H 4.295275 3.778411 3.252307 3.788402 4.621321 19 H 6.206390 5.188249 4.383432 5.048521 6.328295 20 H 5.301043 4.142401 2.871160 3.281815 4.777550 21 H 5.540910 4.113779 3.297290 4.248860 5.649923 22 H 5.863723 4.682535 4.310545 5.405608 6.595236 23 H 5.312663 4.720236 4.557919 5.398573 6.208078 24 H 2.938103 2.805209 3.352210 4.290286 4.561644 25 H 1.105283 2.175210 3.334358 3.995010 3.513135 26 H 2.169243 2.998617 3.032832 2.803673 2.167182 27 H 2.849598 3.154684 2.907372 2.171883 1.106707 28 H 4.014112 3.425617 2.146333 1.107448 2.189633 29 H 3.493388 2.253636 2.954662 4.420384 5.086552 30 H 2.138877 1.113687 2.190729 3.284759 3.468748 6 7 8 9 10 6 C 0.000000 7 H 2.168422 0.000000 8 H 2.990017 4.576627 0.000000 9 H 2.172702 3.942549 2.400932 0.000000 10 H 1.106567 2.366474 3.922653 2.459166 0.000000 11 C 4.173131 4.345921 4.284585 5.678392 5.099464 12 C 4.830919 5.522644 4.010113 5.869627 5.826759 13 C 5.694860 6.277440 4.221063 6.398041 6.771433 14 C 5.179945 5.692818 3.419945 5.597823 6.286084 15 C 3.911975 4.229542 2.872108 4.637796 5.002275 16 C 3.791076 3.562734 3.891274 5.175646 4.773461 17 H 5.104063 4.958584 5.379673 6.735098 5.955540 18 H 4.279466 5.387088 3.236329 5.082512 5.254977 19 H 6.371846 7.196281 4.527518 6.829023 7.437881 20 H 5.309525 6.146352 2.971371 5.298036 6.399137 21 H 6.010440 6.242631 4.314889 6.406176 7.104852 22 H 6.453133 6.732629 5.222998 7.327510 7.515612 23 H 5.652384 6.346458 4.965307 6.764141 6.573748 24 H 3.582029 3.915700 4.274766 5.288354 4.379879 25 H 2.178116 1.765916 4.432429 4.329139 2.604520 26 H 1.107602 3.047226 2.814197 2.502106 1.772090 27 H 2.174656 2.871609 3.068166 1.771462 2.510084 28 H 3.501751 4.485135 1.770162 2.624438 4.330350 29 H 4.685017 4.005184 4.886434 6.114363 5.596911 30 H 3.294808 2.208367 4.175553 4.574617 4.048176 11 12 13 14 15 11 C 0.000000 12 C 1.551215 0.000000 13 C 2.612798 1.541502 0.000000 14 C 3.118215 2.559652 1.544125 0.000000 15 C 2.470470 2.623397 2.428189 1.467863 0.000000 16 C 1.534526 2.577013 2.955486 2.674171 1.534986 17 H 1.105244 2.179709 3.060466 3.788330 3.307835 18 H 2.173698 1.108284 2.165589 2.809090 2.763824 19 H 3.548279 2.174981 1.104909 2.180654 3.311457 20 H 3.935445 3.147004 2.198724 1.107855 2.130543 21 H 3.834045 3.439995 2.194215 1.108145 2.134098 22 H 2.884806 2.175963 1.105467 2.178626 3.006841 23 H 2.175569 1.105478 2.170424 3.506235 3.712736 24 H 1.105818 2.174266 3.515449 3.966274 3.129709 25 H 3.102235 4.322922 5.398377 5.241004 3.905071 26 H 3.815955 4.250492 5.278534 5.013637 3.924296 27 H 5.525741 6.063104 6.454359 5.444157 4.247132 28 H 5.156159 5.157219 5.045792 3.792261 3.119105 29 H 2.184055 3.284448 3.410526 3.150924 2.257066 30 H 3.577999 4.653073 4.917433 4.085854 2.686855 16 17 18 19 20 16 C 0.000000 17 H 2.164924 0.000000 18 H 3.017679 3.048209 0.000000 19 H 4.015167 3.987764 2.487170 0.000000 20 H 3.551139 4.724993 3.039942 2.349757 0.000000 21 H 3.174285 4.298087 3.862222 2.762424 1.769823 22 H 3.203592 2.937761 3.080922 1.770569 3.022036 23 H 3.489268 2.371272 1.771640 2.472863 4.053027 24 H 2.178108 1.769711 2.358392 4.323624 4.625495 25 H 2.944829 3.677013 4.219723 6.280793 5.782707 26 H 3.831757 4.783443 3.559446 5.844445 5.098232 27 H 4.614482 6.476475 5.551388 7.103649 5.375190 28 H 4.238716 6.170765 4.643497 5.487266 3.387811 29 H 1.098837 2.293004 3.943253 4.514179 4.159435 30 H 2.196473 4.142564 4.795956 5.915282 4.697070 21 22 23 24 25 21 H 0.000000 22 H 2.337617 0.000000 23 H 4.287188 2.500918 0.000000 24 H 4.789530 3.921802 2.611291 0.000000 25 H 5.960852 5.851253 4.961636 2.384359 0.000000 26 H 5.970489 6.105937 4.956557 3.107122 2.380997 27 H 6.035070 7.207695 7.062419 5.277040 3.894580 28 H 4.319636 5.878384 6.222411 5.301186 4.969733 29 H 3.298467 3.305875 4.053510 2.934856 3.567666 30 H 4.360805 5.211065 5.617134 3.756098 2.850789 26 27 28 29 30 26 H 0.000000 27 H 3.083388 0.000000 28 H 3.860771 2.406145 0.000000 29 H 4.838317 5.333455 4.994710 0.000000 30 H 3.951974 3.336735 3.748628 2.354343 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): 1.7050207 0.7139760 0.6182610 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 419.8353169163 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\TS IRC.chk" B after Tr= 0.000012 -0.000322 -0.000054 Rot= 1.000000 0.000108 -0.000017 -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) = 0.217570257743E-01 A.U. after 11 cycles NFock= 10 Conv=0.42D-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=8.09D-03 Max=7.05D-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=1.45D-04 Max=2.29D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.14D-05 Max=5.09D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.41D-06 Max=8.50D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.08D-06 Max=1.34D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 88 RMS=2.05D-07 Max=1.73D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 28 RMS=2.93D-08 Max=2.82D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.16D-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 0.003704165 -0.000796595 0.003116257 2 6 0.000108922 0.001617418 -0.000048103 3 6 -0.000333709 0.001976770 -0.000047727 4 6 -0.002823599 0.001576178 -0.002805059 5 6 -0.001312590 -0.001534955 -0.001774980 6 6 0.002352478 -0.000138243 0.001616072 7 1 0.000342832 -0.000492230 0.000485924 8 1 -0.000363385 0.000460924 -0.000321750 9 1 -0.000267632 -0.000103155 -0.000290447 10 1 0.000300249 -0.000150298 0.000284427 11 6 -0.001517797 -0.000418889 -0.001280564 12 6 -0.001344344 -0.001644052 -0.000070981 13 6 0.000362736 -0.003036507 -0.000082021 14 6 0.001180772 -0.000305260 0.001343872 15 6 -0.000206498 0.001881020 0.001035622 16 6 -0.000227882 0.001916375 -0.000815947 17 1 -0.000172418 -0.000051472 -0.000156594 18 1 -0.000109413 -0.000059034 -0.000074433 19 1 0.000220803 -0.000408308 -0.000031786 20 1 0.000280774 -0.000038716 0.000208030 21 1 0.000083153 -0.000025680 0.000104124 22 1 -0.000141502 -0.000376143 -0.000096142 23 1 -0.000225370 -0.000193079 0.000057795 24 1 -0.000182994 -0.000049478 -0.000181291 25 1 0.000685894 0.000196498 0.000418297 26 1 0.000265636 0.000287637 0.000080876 27 1 -0.000076569 -0.000454295 -0.000165151 28 1 -0.000434513 -0.000062982 -0.000448386 29 1 0.000013656 0.000278524 -0.000111831 30 1 -0.000161855 0.000148028 0.000051900 ------------------------------------------------------------------- Cartesian Forces: Max 0.003704165 RMS 0.001046463 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 = 0.000000010 at pt 25 Maximum DWI gradient std dev = 0.003483332 at pt 71 Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17539 NET REACTION COORDINATE UP TO THIS POINT = 7.01357 # 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 -1.980503 -1.377548 -0.161365 2 6 0 -0.845167 -0.744165 -0.949401 3 6 0 -0.500010 0.698151 -0.573433 4 6 0 -1.386754 1.684098 0.061280 5 6 0 -2.750844 1.040469 0.369275 6 6 0 -2.624221 -0.413693 0.856421 7 1 0 -2.760548 -1.712834 -0.875056 8 1 0 -0.911595 2.034281 1.004651 9 1 0 -3.276537 1.639948 1.135542 10 1 0 -3.628404 -0.793046 1.124964 11 6 0 1.356153 -1.576660 0.460844 12 6 0 2.179900 -0.532351 1.258528 13 6 0 2.978076 0.468186 0.399516 14 6 0 2.062639 1.293695 -0.530831 15 6 0 0.825113 0.527574 -0.722253 16 6 0 0.724193 -1.001516 -0.813617 17 1 0 2.011113 -2.424587 0.189648 18 1 0 1.488711 0.036782 1.911698 19 1 0 3.548120 1.146882 1.059152 20 1 0 1.847526 2.288545 -0.093626 21 1 0 2.565352 1.487585 -1.499198 22 1 0 3.723476 -0.078892 -0.206419 23 1 0 2.875324 -1.065668 1.932251 24 1 0 0.571410 -1.989022 1.121926 25 1 0 -1.637238 -2.290467 0.358847 26 1 0 -2.026310 -0.428302 1.788668 27 1 0 -3.382413 1.071752 -0.538995 28 1 0 -1.515627 2.588970 -0.564079 29 1 0 1.145696 -1.475538 -1.710879 30 1 0 -1.097360 -0.825095 -2.030828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520251 0.000000 3 C 2.582671 1.529955 0.000000 4 C 3.126626 2.685378 1.470125 0.000000 5 C 2.592645 2.924967 2.464170 1.539435 0.000000 6 C 1.542491 2.556412 2.791587 2.562089 1.538808 7 H 1.109163 2.147680 3.318713 3.781955 3.021445 8 H 3.760683 3.397425 2.108316 1.112813 2.184994 9 H 3.530858 3.992812 3.393624 2.174228 1.105845 10 H 2.170682 3.471568 3.859413 3.506089 2.168629 11 C 3.400009 2.743656 3.112849 4.279688 4.870849 12 C 4.476539 3.751112 3.471618 4.366585 5.251358 13 C 5.320604 4.231615 3.618922 4.543631 5.757512 14 C 4.859943 3.575390 2.631284 3.521551 4.903461 15 C 3.437378 2.111576 1.344319 2.616071 3.773852 16 C 2.807528 1.596107 2.108371 3.526197 4.200574 17 H 4.141558 3.504224 4.079157 5.333224 5.891954 18 H 4.281748 3.773957 3.250891 3.795523 4.621718 19 H 6.199039 5.187612 4.387943 5.063332 6.337523 20 H 5.300815 4.144910 2.875847 3.293922 4.787168 21 H 5.537471 4.112740 3.297983 4.253569 5.652702 22 H 5.850121 4.676229 4.310027 5.412417 6.595545 23 H 5.297127 4.716920 4.558771 5.406205 6.207453 24 H 2.921129 2.801206 3.353071 4.295485 4.558691 25 H 1.105383 2.174842 3.330806 3.993552 3.512173 26 H 2.169285 2.998648 3.029523 2.802701 2.167236 27 H 2.847284 3.146999 2.906718 2.172085 1.106712 28 H 4.013920 3.421664 2.146337 1.107464 2.189696 29 H 3.490518 2.253506 2.954159 4.420085 5.083341 30 H 2.140103 1.113389 2.191143 3.279744 3.460468 6 7 8 9 10 6 C 0.000000 7 H 2.168955 0.000000 8 H 2.991260 4.581790 0.000000 9 H 2.172755 3.943336 2.401162 0.000000 10 H 1.106528 2.366276 3.922920 2.458329 0.000000 11 C 4.165616 4.330173 4.298523 5.680106 5.089294 12 C 4.822380 5.509423 4.026090 5.874241 5.815684 13 C 5.689658 6.270023 4.236554 6.405853 6.764802 14 C 5.177481 5.693931 3.428155 5.603882 6.283639 15 C 3.908466 4.230809 2.875504 4.638137 4.999005 16 C 3.787670 3.557130 3.898457 5.175172 4.769345 17 H 5.096529 4.940541 5.393326 6.736053 5.944821 18 H 4.269982 5.374324 3.251801 5.087254 5.243322 19 H 6.369795 7.191553 4.547473 6.842872 7.434389 20 H 5.310481 6.152725 2.980540 5.309196 6.400545 21 H 6.007951 6.244794 4.319410 6.410362 7.102824 22 H 6.444765 6.720076 5.236037 7.331812 7.505514 23 H 5.641585 6.329523 4.981053 6.767607 6.559307 24 H 3.572704 3.894376 4.289526 5.289264 4.366784 25 H 2.178072 1.765787 4.432501 4.328824 2.606520 26 H 1.107608 3.047057 2.814531 2.503458 1.772074 27 H 2.174531 2.872903 3.068264 1.771477 2.511322 28 H 3.501827 4.489104 1.770155 2.624912 4.330672 29 H 4.683036 4.001706 4.891358 6.112652 5.594625 30 H 3.291925 2.211353 4.174288 4.566307 4.045520 11 12 13 14 15 11 C 0.000000 12 C 1.550948 0.000000 13 C 2.610707 1.541448 0.000000 14 C 3.117929 2.559297 1.544357 0.000000 15 C 2.471744 2.623429 2.428404 1.468011 0.000000 16 C 1.534409 2.575457 2.951560 2.671966 1.535138 17 H 1.105216 2.179805 3.057319 3.787792 3.309595 18 H 2.173877 1.108280 2.165874 2.806274 2.760242 19 H 3.546882 2.175224 1.104852 2.180884 3.312358 20 H 3.935568 3.145830 2.198872 1.107767 2.131084 21 H 3.833213 3.440024 2.194227 1.108173 2.133939 22 H 2.879716 2.175850 1.105475 2.178904 3.005728 23 H 2.175783 1.105417 2.170839 3.506256 3.713244 24 H 1.105846 2.174348 3.514511 3.966309 3.130275 25 H 3.079012 4.297783 5.377076 5.227508 3.895292 26 H 3.810892 4.240763 5.270419 5.006482 3.917785 27 H 5.519761 6.061646 6.457624 5.449580 4.246526 28 H 5.162369 5.169280 5.061582 3.805631 3.123049 29 H 2.184239 3.282767 3.404328 3.146737 2.256682 30 H 3.576731 4.652525 4.918164 4.089604 2.690350 16 17 18 19 20 16 C 0.000000 17 H 2.165141 0.000000 18 H 3.014944 3.049049 0.000000 19 H 4.012161 3.984196 2.490044 0.000000 20 H 3.550319 4.724471 3.036529 2.350385 0.000000 21 H 3.171043 4.297031 3.859818 2.761715 1.769871 22 H 3.196189 2.931099 3.081230 1.770577 3.022693 23 H 3.488735 2.372802 1.771586 2.471909 4.051086 24 H 2.178265 1.769635 2.359886 4.324192 4.626405 25 H 2.934693 3.654734 4.195115 6.260489 5.771972 26 H 3.829586 4.779415 3.547790 5.838464 5.092239 27 H 4.608478 6.468804 5.550216 7.112805 5.388061 28 H 4.239181 6.175902 4.655017 5.509630 3.409161 29 H 1.098836 2.293828 3.940537 4.507971 4.156489 30 H 2.197905 4.141436 4.793131 5.917530 4.703176 21 22 23 24 25 21 H 0.000000 22 H 2.338029 0.000000 23 H 4.288360 2.503398 0.000000 24 H 4.788830 3.917732 2.610983 0.000000 25 H 5.948762 5.826478 4.933452 2.356116 0.000000 26 H 5.963560 6.096106 4.944984 3.102989 2.379795 27 H 6.039107 7.206126 7.059383 5.268748 3.893105 28 H 4.329190 5.890129 6.234460 5.306256 4.967443 29 H 3.292466 3.295296 4.053642 2.935687 3.562667 30 H 4.364239 5.208239 5.616591 3.752250 2.854703 26 27 28 29 30 26 H 0.000000 27 H 3.083373 0.000000 28 H 3.860071 2.405716 0.000000 29 H 4.837888 5.325952 4.991795 0.000000 30 H 3.950816 3.323411 3.739271 2.357274 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): 1.7053922 0.7146591 0.6185326 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 419.8993205435 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\TS IRC.chk" B after Tr= 0.000010 -0.000316 -0.000051 Rot= 1.000000 0.000106 -0.000017 -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) = 0.211704682495E-01 A.U. after 11 cycles NFock= 10 Conv=0.47D-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=8.08D-03 Max=7.04D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.74D-04 Max=1.28D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.45D-04 Max=2.27D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.14D-05 Max=5.07D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.40D-06 Max=8.44D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.08D-06 Max=1.34D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 88 RMS=2.05D-07 Max=1.73D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 28 RMS=2.93D-08 Max=2.83D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.16D-09 Max=3.05D-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 0.003531482 -0.000688442 0.003022408 2 6 0.000108722 0.001494562 -0.000031948 3 6 -0.000330076 0.001847977 -0.000085658 4 6 -0.002718524 0.001455508 -0.002761748 5 6 -0.001266337 -0.001464133 -0.001721317 6 6 0.002265254 -0.000055626 0.001596833 7 1 0.000330007 -0.000456313 0.000470036 8 1 -0.000351567 0.000437366 -0.000318373 9 1 -0.000256253 -0.000096264 -0.000283440 10 1 0.000291751 -0.000136117 0.000281820 11 6 -0.001417545 -0.000419247 -0.001271586 12 6 -0.001239514 -0.001629869 -0.000088516 13 6 0.000327633 -0.002892159 -0.000065103 14 6 0.001071891 -0.000243916 0.001393852 15 6 -0.000199178 0.001794078 0.000984989 16 6 -0.000184463 0.001831846 -0.000801589 17 1 -0.000163609 -0.000051341 -0.000154819 18 1 -0.000098507 -0.000066125 -0.000066489 19 1 0.000209404 -0.000393612 -0.000028346 20 1 0.000256574 -0.000040495 0.000218804 21 1 0.000075172 -0.000005952 0.000111996 22 1 -0.000139006 -0.000352416 -0.000096214 23 1 -0.000208205 -0.000192169 0.000047296 24 1 -0.000173442 -0.000048718 -0.000178254 25 1 0.000647940 0.000195940 0.000399487 26 1 0.000256531 0.000285967 0.000076691 27 1 -0.000071894 -0.000438812 -0.000157003 28 1 -0.000414198 -0.000070143 -0.000437071 29 1 0.000015211 0.000268803 -0.000109497 30 1 -0.000155256 0.000129819 0.000052759 ------------------------------------------------------------------- Cartesian Forces: Max 0.003531482 RMS 0.001004249 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 = 0.000000009 at pt 24 Maximum DWI gradient std dev = 0.003573076 at pt 71 Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17539 NET REACTION COORDINATE UP TO THIS POINT = 7.18896 # 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 -1.972181 -1.379037 -0.154170 2 6 0 -0.844868 -0.740674 -0.949468 3 6 0 -0.500783 0.702432 -0.573697 4 6 0 -1.393187 1.687453 0.054672 5 6 0 -2.753831 1.037033 0.365194 6 6 0 -2.618861 -0.413741 0.860231 7 1 0 -2.752021 -1.725760 -0.862395 8 1 0 -0.921230 2.046727 0.996065 9 1 0 -3.283825 1.637476 1.127672 10 1 0 -3.620397 -0.796905 1.133044 11 6 0 1.352855 -1.577677 0.457796 12 6 0 2.177033 -0.536265 1.258292 13 6 0 2.978814 0.461380 0.399378 14 6 0 2.065088 1.293177 -0.527425 15 6 0 0.824625 0.531789 -0.719936 16 6 0 0.723784 -0.997199 -0.815524 17 1 0 2.006571 -2.426087 0.185223 18 1 0 1.485998 0.034802 1.909926 19 1 0 3.554120 1.135976 1.058556 20 1 0 1.854512 2.287545 -0.087136 21 1 0 2.567399 1.487689 -1.495905 22 1 0 3.719691 -0.088811 -0.209296 23 1 0 2.869652 -1.071211 1.933515 24 1 0 0.566583 -1.990433 1.116876 25 1 0 -1.618880 -2.285651 0.370546 26 1 0 -2.018813 -0.420167 1.791203 27 1 0 -3.384742 1.059413 -0.543802 28 1 0 -1.527338 2.587341 -0.576768 29 1 0 1.146166 -1.467996 -1.714068 30 1 0 -1.101722 -0.821593 -2.029488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520145 0.000000 3 C 2.583317 1.530409 0.000000 4 C 3.127652 2.684167 1.470204 0.000000 5 C 2.591931 2.921082 2.463676 1.539747 0.000000 6 C 1.542401 2.555181 2.790743 2.562463 1.538839 7 H 1.109031 2.148304 3.323783 3.786484 3.023244 8 H 3.763428 3.400078 2.109042 1.112674 2.185384 9 H 3.530280 3.989815 3.393271 2.174474 1.105802 10 H 2.170810 3.470386 3.859141 3.506478 2.168839 11 C 3.386713 2.740612 3.114298 4.285363 4.869307 12 C 4.463327 3.748049 3.472931 4.374939 5.252267 13 C 5.310922 4.229049 3.621128 4.553731 5.761576 14 C 4.855881 3.575264 2.633403 3.529016 4.907581 15 C 3.434162 2.111647 1.344325 2.618066 3.773344 16 C 2.802037 1.595122 2.108741 3.527912 4.198333 17 H 4.128192 3.501263 4.080492 5.338222 5.889569 18 H 4.268306 3.769673 3.249833 3.803016 4.622425 19 H 6.191607 5.187009 4.392544 5.078165 6.346714 20 H 5.300178 4.147333 2.880405 3.305717 4.796374 21 H 5.534089 4.111904 3.298610 4.257985 5.655286 22 H 5.836533 4.669901 4.309437 5.419069 6.595759 23 H 5.281717 4.713651 4.559797 5.414063 6.207083 24 H 2.904253 2.797118 3.353927 4.300677 4.555845 25 H 1.105486 2.174508 3.327217 3.992025 3.511178 26 H 2.169351 2.998691 3.026119 2.801609 2.167299 27 H 2.844851 3.139401 2.906123 2.172302 1.106717 28 H 4.013555 3.417653 2.146324 1.107480 2.189755 29 H 3.487877 2.253403 2.953582 4.419685 5.080204 30 H 2.141321 1.113088 2.191599 3.274750 3.452311 6 7 8 9 10 6 C 0.000000 7 H 2.169462 0.000000 8 H 2.992374 4.586646 0.000000 9 H 2.172831 3.943925 2.401387 0.000000 10 H 1.106488 2.366142 3.923073 2.457543 0.000000 11 C 4.158272 4.314492 4.312482 5.681967 5.079252 12 C 4.813944 5.496160 4.042258 5.879045 5.804637 13 C 5.684380 6.262437 4.252023 6.413599 6.758042 14 C 5.174798 5.694798 3.436125 5.609702 6.280950 15 C 3.904939 4.231928 2.878838 4.638487 4.995717 16 C 3.784422 3.551649 3.905562 5.174790 4.765390 17 H 5.089184 4.922617 5.406991 6.737139 5.934254 18 H 4.260624 5.361543 3.267680 5.092317 5.231687 19 H 6.367625 7.186584 4.567508 6.856659 7.430698 20 H 5.310886 6.158554 2.989325 5.319854 6.401351 21 H 6.005339 6.246904 4.323537 6.414235 7.100673 22 H 6.436358 6.707398 5.248959 7.335992 7.495342 23 H 5.630983 6.312586 4.997113 6.771384 6.544977 24 H 3.563548 3.873073 4.304282 5.290319 4.353799 25 H 2.178027 1.765681 4.432548 4.328534 2.608417 26 H 1.107613 3.046924 2.814693 2.504880 1.772054 27 H 2.174412 2.873853 3.068366 1.771487 2.512621 28 H 3.501840 4.492691 1.770151 2.625377 4.330990 29 H 4.681229 3.998456 4.896144 6.110995 5.592543 30 H 3.289153 2.214296 4.172985 4.558097 4.043011 11 12 13 14 15 11 C 0.000000 12 C 1.550678 0.000000 13 C 2.608622 1.541390 0.000000 14 C 3.117650 2.558940 1.544585 0.000000 15 C 2.473040 2.623572 2.428652 1.468169 0.000000 16 C 1.534285 2.573929 2.947644 2.669817 1.535289 17 H 1.105188 2.179900 3.054274 3.787376 3.311395 18 H 2.174052 1.108275 2.166154 2.803486 2.756916 19 H 3.545475 2.175467 1.104795 2.181115 3.313339 20 H 3.935550 3.144535 2.199006 1.107684 2.131614 21 H 3.832562 3.440113 2.194236 1.108199 2.133807 22 H 2.874655 2.175735 1.105484 2.179176 3.004547 23 H 2.175989 1.105357 2.171251 3.506263 3.713832 24 H 1.105883 2.174431 3.513552 3.966275 3.130825 25 H 3.056149 4.272867 5.355912 5.214017 3.885593 26 H 3.806041 4.231146 5.262183 4.998983 3.911161 27 H 5.513825 6.060286 6.460810 5.454865 4.245960 28 H 5.168483 5.181383 5.077202 3.818746 3.126903 29 H 2.184432 3.281118 3.398198 3.142708 2.256286 30 H 3.575360 4.652004 4.918962 4.093548 2.693953 16 17 18 19 20 16 C 0.000000 17 H 2.165354 0.000000 18 H 3.012321 3.049849 0.000000 19 H 4.009167 3.980693 2.492899 0.000000 20 H 3.549456 4.723942 3.032970 2.351040 0.000000 21 H 3.168044 4.296319 3.857460 2.760904 1.769917 22 H 3.188752 2.924599 3.081520 1.770583 3.023389 23 H 3.488187 2.374263 1.771530 2.470977 4.049047 24 H 2.178393 1.769559 2.361320 4.324722 4.627040 25 H 2.924883 3.632900 4.170667 6.240258 5.760906 26 H 3.827510 4.775626 3.536211 5.832318 5.085519 27 H 4.602550 6.461149 5.549299 7.121883 5.400613 28 H 4.239515 6.180907 4.666829 5.531904 3.430237 29 H 1.098835 2.294677 3.937922 4.501817 4.153643 30 H 2.199322 4.140149 4.790480 5.919878 4.709436 21 22 23 24 25 21 H 0.000000 22 H 2.338481 0.000000 23 H 4.289551 2.505856 0.000000 24 H 4.788238 3.913692 2.610746 0.000000 25 H 5.936889 5.801953 4.905574 2.328177 0.000000 26 H 5.956369 6.086232 4.933680 3.099149 2.378706 27 H 6.043003 7.204392 7.056493 5.260454 3.891498 28 H 4.338308 5.901537 6.246603 5.311210 4.965061 29 H 3.286878 3.284740 4.053728 2.936512 3.558041 30 H 4.368059 5.205391 5.616005 3.748204 2.858510 26 27 28 29 30 26 H 0.000000 27 H 3.083370 0.000000 28 H 3.859267 2.405327 0.000000 29 H 4.837558 5.318500 4.988671 0.000000 30 H 3.949668 3.310230 3.729930 2.360155 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): 1.7057775 0.7153373 0.6187960 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 419.9632418279 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\TS IRC.chk" B after Tr= 0.000009 -0.000310 -0.000049 Rot= 1.000000 0.000104 -0.000017 -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) = 0.206078615066E-01 A.U. after 11 cycles NFock= 10 Conv=0.43D-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=8.08D-03 Max=7.03D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.73D-04 Max=1.28D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.45D-04 Max=2.26D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.13D-05 Max=5.05D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.39D-06 Max=8.38D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.08D-06 Max=1.35D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 88 RMS=2.05D-07 Max=1.73D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 28 RMS=2.92D-08 Max=2.83D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.15D-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 0.003363256 -0.000590444 0.002926178 2 6 0.000105351 0.001379455 -0.000017971 3 6 -0.000327920 0.001726963 -0.000121652 4 6 -0.002611755 0.001346602 -0.002716065 5 6 -0.001215956 -0.001392753 -0.001667142 6 6 0.002181163 0.000021877 0.001569733 7 1 0.000317267 -0.000423150 0.000454391 8 1 -0.000339319 0.000415081 -0.000314809 9 1 -0.000244640 -0.000089833 -0.000275927 10 1 0.000283293 -0.000122206 0.000278213 11 6 -0.001316198 -0.000423659 -0.001259273 12 6 -0.001135701 -0.001615269 -0.000105682 13 6 0.000292684 -0.002747165 -0.000050180 14 6 0.000962687 -0.000186070 0.001438716 15 6 -0.000194987 0.001704910 0.000939578 16 6 -0.000149518 0.001745153 -0.000780435 17 1 -0.000154177 -0.000050925 -0.000153491 18 1 -0.000088000 -0.000073074 -0.000058815 19 1 0.000197860 -0.000378453 -0.000025126 20 1 0.000232615 -0.000042165 0.000228473 21 1 0.000066995 0.000012644 0.000119279 22 1 -0.000136181 -0.000328732 -0.000096190 23 1 -0.000191081 -0.000190940 0.000037151 24 1 -0.000163166 -0.000049164 -0.000174701 25 1 0.000612114 0.000195008 0.000381440 26 1 0.000247576 0.000283592 0.000072072 27 1 -0.000067145 -0.000422900 -0.000148817 28 1 -0.000394307 -0.000076180 -0.000425570 29 1 0.000015930 0.000258716 -0.000106640 30 1 -0.000148742 0.000113080 0.000053259 ------------------------------------------------------------------- Cartesian Forces: Max 0.003363256 RMS 0.000962961 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 = 0.000000008 at pt 24 Maximum DWI gradient std dev = 0.003677664 at pt 71 Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17539 NET REACTION COORDINATE UP TO THIS POINT = 7.36434 # 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 -1.963917 -1.380357 -0.146909 2 6 0 -0.844568 -0.737313 -0.949505 3 6 0 -0.501585 0.706602 -0.574061 4 6 0 -1.399629 1.690692 0.047895 5 6 0 -2.756816 1.033630 0.361072 6 6 0 -2.613476 -0.413604 0.864129 7 1 0 -2.743484 -1.738295 -0.849630 8 1 0 -0.930909 2.059069 0.987224 9 1 0 -3.291079 1.635089 1.119696 10 1 0 -3.612305 -0.800527 1.141356 11 6 0 1.349670 -1.578755 0.454651 12 6 0 2.174301 -0.540312 1.258005 13 6 0 2.979496 0.454644 0.399271 14 6 0 2.067368 1.292778 -0.523764 15 6 0 0.824125 0.535961 -0.717627 16 6 0 0.723436 -0.992915 -0.817455 17 1 0 2.002123 -2.427638 0.180641 18 1 0 1.483481 0.032529 1.908300 19 1 0 3.560037 1.125058 1.058030 20 1 0 1.861088 2.286454 -0.080092 21 1 0 2.569286 1.488337 -1.492265 22 1 0 3.715829 -0.098455 -0.212295 23 1 0 2.864241 -1.076949 1.934532 24 1 0 0.561868 -1.991932 1.111718 25 1 0 -1.600775 -2.280631 0.382211 26 1 0 -2.011249 -0.411760 1.793717 27 1 0 -3.387036 1.047021 -0.548584 28 1 0 -1.538972 2.585479 -0.589668 29 1 0 1.146670 -1.460434 -1.717307 30 1 0 -1.106082 -0.818421 -2.028079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520069 0.000000 3 C 2.583848 1.530845 0.000000 4 C 3.128531 2.682929 1.470288 0.000000 5 C 2.591152 2.917284 2.463227 1.540054 0.000000 6 C 1.542315 2.554035 2.789863 2.562757 1.538863 7 H 1.108901 2.148912 3.328599 3.790705 3.024822 8 H 3.766034 3.402665 2.109762 1.112537 2.185755 9 H 3.529668 3.986891 3.392960 2.174726 1.105757 10 H 2.170948 3.469304 3.858843 3.506817 2.169064 11 C 3.373587 2.737582 3.115806 4.291081 4.867909 12 C 4.450203 3.745061 3.474424 4.383460 5.253351 13 C 5.301214 4.226514 3.623365 4.563772 5.765583 14 C 4.851693 3.575177 2.635460 3.536269 4.911501 15 C 3.430913 2.111759 1.344334 2.620021 3.772851 16 C 2.796714 1.594178 2.109093 3.529587 4.196184 17 H 4.115040 3.498296 4.081860 5.343237 5.887311 18 H 4.254960 3.765571 3.249150 3.810898 4.623445 19 H 6.184096 5.186440 4.397226 5.092995 6.355843 20 H 5.299116 4.149653 2.884816 3.317166 4.805126 21 H 5.530760 4.111265 3.299160 4.262080 5.657647 22 H 5.822977 4.663565 4.308778 5.425556 6.595869 23 H 5.266456 4.710444 4.561016 5.422160 6.206980 24 H 2.887517 2.792986 3.354827 4.305916 4.553148 25 H 1.105592 2.174201 3.323588 3.990443 3.510157 26 H 2.169435 2.998733 3.022613 2.800406 2.167370 27 H 2.842318 3.131889 2.905575 2.172530 1.106721 28 H 4.013037 3.413594 2.146298 1.107495 2.189813 29 H 3.485443 2.253320 2.952931 4.419182 5.077127 30 H 2.142534 1.112784 2.192095 3.269783 3.444279 6 7 8 9 10 6 C 0.000000 7 H 2.169949 0.000000 8 H 2.993376 4.591234 0.000000 9 H 2.172925 3.944340 2.401606 0.000000 10 H 1.106446 2.366069 3.923128 2.456802 0.000000 11 C 4.151117 4.298896 4.326481 5.683980 5.069359 12 C 4.805622 5.482873 4.058625 5.884036 5.793629 13 C 5.679021 6.254697 4.267450 6.421259 6.751147 14 C 5.171875 5.695427 3.443828 5.615255 6.277996 15 C 3.901375 4.232906 2.882103 4.638829 4.992387 16 C 3.781310 3.546288 3.912586 5.174484 4.761576 17 H 5.082051 4.904838 5.420682 6.738365 5.923872 18 H 4.251399 5.348760 3.283981 5.097698 5.220079 19 H 6.365323 7.181388 4.587590 6.870351 7.426796 20 H 5.310706 6.163836 2.997685 5.329972 6.401517 21 H 6.002582 6.248972 4.327235 6.417768 7.098374 22 H 6.427916 6.694624 5.261742 7.340036 7.485107 23 H 5.620602 6.295674 5.013498 6.775475 6.530787 24 H 3.554607 3.851827 4.319085 5.291554 4.340973 25 H 2.177980 1.765600 4.432579 4.328264 2.610222 26 H 1.107617 3.046826 2.814705 2.506363 1.772031 27 H 2.174300 2.874503 3.068470 1.771494 2.513976 28 H 3.501797 4.495936 1.770151 2.625842 4.331303 29 H 4.679569 3.995419 4.900788 6.109375 5.590642 30 H 3.286485 2.217204 4.171653 4.549990 4.040643 11 12 13 14 15 11 C 0.000000 12 C 1.550406 0.000000 13 C 2.606552 1.541330 0.000000 14 C 3.117384 2.558584 1.544810 0.000000 15 C 2.474359 2.623825 2.428929 1.468335 0.000000 16 C 1.534155 2.572430 2.943749 2.667733 1.535436 17 H 1.105160 2.179991 3.051329 3.787075 3.313228 18 H 2.174221 1.108270 2.166428 2.800730 2.753850 19 H 3.544064 2.175709 1.104738 2.181344 3.314394 20 H 3.935396 3.143121 2.199125 1.107605 2.132129 21 H 3.832100 3.440263 2.194242 1.108223 2.133699 22 H 2.869636 2.175621 1.105494 2.179441 3.003297 23 H 2.176185 1.105299 2.171656 3.506256 3.714498 24 H 1.105931 2.174521 3.512582 3.966188 3.131376 25 H 3.033645 4.248168 5.334876 5.200511 3.875948 26 H 3.801414 4.221652 5.253824 4.991120 3.904403 27 H 5.507954 6.059032 6.463905 5.459995 4.245425 28 H 5.174524 5.193540 5.092642 3.831594 3.130675 29 H 2.184630 3.279501 3.392149 3.138854 2.255878 30 H 3.573901 4.651516 4.919823 4.097671 2.697653 16 17 18 19 20 16 C 0.000000 17 H 2.165563 0.000000 18 H 3.009809 3.050609 0.000000 19 H 4.006190 3.977255 2.495729 0.000000 20 H 3.548552 4.723403 3.029269 2.351720 0.000000 21 H 3.165303 4.295945 3.855151 2.759993 1.769962 22 H 3.181304 2.918267 3.081794 1.770588 3.024125 23 H 3.487627 2.375656 1.771475 2.470065 4.046913 24 H 2.178496 1.769485 2.362700 4.325219 4.627415 25 H 2.915368 3.611526 4.146359 6.220083 5.749477 26 H 3.825502 4.772100 3.524722 5.825999 5.078042 27 H 4.596696 6.453531 5.548641 7.130857 5.412808 28 H 4.239726 6.185796 4.678956 5.554064 3.451014 29 H 1.098833 2.295536 3.935404 4.495731 4.150908 30 H 2.200725 4.138714 4.788010 5.922317 4.715825 21 22 23 24 25 21 H 0.000000 22 H 2.338972 0.000000 23 H 4.290760 2.508290 0.000000 24 H 4.787768 3.909697 2.610581 0.000000 25 H 5.925216 5.777682 4.878004 2.300556 0.000000 26 H 5.948894 6.076320 4.922673 3.095642 2.377713 27 H 6.046740 7.202492 7.053763 5.252207 3.889778 28 H 4.346974 5.912600 6.258854 5.316101 4.962599 29 H 3.281726 3.274236 4.053768 2.937323 3.553753 30 H 4.372248 5.202523 5.615388 3.743996 2.862216 26 27 28 29 30 26 H 0.000000 27 H 3.083376 0.000000 28 H 3.858368 2.404970 0.000000 29 H 4.837299 5.311096 4.985344 0.000000 30 H 3.948522 3.297200 3.720612 2.362975 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): 1.7061691 0.7160123 0.6190509 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 420.0269999851 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\TS IRC.chk" B after Tr= 0.000009 -0.000304 -0.000046 Rot= 1.000000 0.000101 -0.000018 -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) = 0.200685961883E-01 A.U. after 11 cycles NFock= 10 Conv=0.42D-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=8.08D-03 Max=7.02D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.72D-04 Max=1.28D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.45D-04 Max=2.24D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.13D-05 Max=5.03D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.38D-06 Max=8.32D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.08D-06 Max=1.35D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 88 RMS=2.05D-07 Max=1.74D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 29 RMS=2.92D-08 Max=2.83D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.15D-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 0.003199392 -0.000501553 0.002828627 2 6 0.000099694 0.001270913 -0.000005850 3 6 -0.000326924 0.001612426 -0.000155302 4 6 -0.002504091 0.001247769 -0.002668331 5 6 -0.001162712 -0.001320789 -0.001612380 6 6 0.002099245 0.000094643 0.001536088 7 1 0.000304644 -0.000392444 0.000439012 8 1 -0.000326753 0.000393967 -0.000311086 9 1 -0.000232864 -0.000083747 -0.000267948 10 1 0.000274797 -0.000108601 0.000273689 11 6 -0.001214596 -0.000431047 -0.001244500 12 6 -0.001033442 -0.001600181 -0.000122366 13 6 0.000258276 -0.002602215 -0.000036767 14 6 0.000854284 -0.000131635 0.001478498 15 6 -0.000193376 0.001614566 0.000898709 16 6 -0.000121128 0.001657345 -0.000754449 17 1 -0.000144316 -0.000050285 -0.000152479 18 1 -0.000077908 -0.000079854 -0.000051413 19 1 0.000186264 -0.000362926 -0.000022090 20 1 0.000209087 -0.000043713 0.000237009 21 1 0.000058740 0.000030050 0.000126003 22 1 -0.000133041 -0.000305225 -0.000096019 23 1 -0.000174113 -0.000189453 0.000027382 24 1 -0.000152431 -0.000050511 -0.000170799 25 1 0.000578183 0.000193741 0.000364141 26 1 0.000238666 0.000280589 0.000067162 27 1 -0.000062438 -0.000406619 -0.000140607 28 1 -0.000374851 -0.000081280 -0.000413971 29 1 0.000016034 0.000248444 -0.000103426 30 1 -0.000142323 0.000097627 0.000053462 ------------------------------------------------------------------- Cartesian Forces: Max 0.003199392 RMS 0.000922653 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 = 0.000000008 at pt 24 Maximum DWI gradient std dev = 0.003796471 at pt 71 Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17538 NET REACTION COORDINATE UP TO THIS POINT = 7.53973 # 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 -1.955715 -1.381514 -0.139586 2 6 0 -0.844273 -0.734081 -0.949515 3 6 0 -0.502421 0.710661 -0.574525 4 6 0 -1.406072 1.693825 0.040948 5 6 0 -2.759790 1.030269 0.356914 6 6 0 -2.608068 -0.413277 0.868102 7 1 0 -2.734947 -1.750460 -0.836761 8 1 0 -0.940615 2.071320 0.978119 9 1 0 -3.298284 1.632788 1.111626 10 1 0 -3.604132 -0.803895 1.149882 11 6 0 1.346610 -1.579902 0.451408 12 6 0 2.171716 -0.544495 1.257661 13 6 0 2.980118 0.447992 0.399192 14 6 0 2.069465 1.292499 -0.519845 15 6 0 0.823605 0.540078 -0.715318 16 6 0 0.723140 -0.988674 -0.819398 17 1 0 1.997792 -2.429236 0.175885 18 1 0 1.481169 0.029943 1.906826 19 1 0 3.565854 1.114149 1.057578 20 1 0 1.867228 2.285272 -0.072487 21 1 0 2.570998 1.489541 -1.488269 22 1 0 3.711898 -0.107793 -0.215417 23 1 0 2.859114 -1.082885 1.935290 24 1 0 0.557294 -1.993547 1.106459 25 1 0 -1.582914 -2.275407 0.393851 26 1 0 -2.003622 -0.403083 1.796198 27 1 0 -3.389294 1.034594 -0.553331 28 1 0 -1.550522 2.583392 -0.602780 29 1 0 1.147194 -1.452862 -1.720586 30 1 0 -1.110436 -0.815574 -2.026605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520019 0.000000 3 C 2.584267 1.531261 0.000000 4 C 3.129283 2.681672 1.470375 0.000000 5 C 2.590317 2.913570 2.462812 1.540355 0.000000 6 C 1.542233 2.552963 2.788935 2.562979 1.538882 7 H 1.108773 2.149509 3.333175 3.794652 3.026207 8 H 3.768522 3.405192 2.110476 1.112403 2.186111 9 H 3.529028 3.984036 3.392680 2.174982 1.105711 10 H 2.171094 3.468309 3.858507 3.507109 2.169302 11 C 3.360652 2.734587 3.117392 4.296862 4.866666 12 C 4.437182 3.742160 3.476109 4.392156 5.254615 13 C 5.291485 4.224011 3.625631 4.573740 5.769521 14 C 4.847372 3.575124 2.637446 3.543290 4.915198 15 C 3.427623 2.111906 1.344345 2.621932 3.772358 16 C 2.791547 1.593277 2.109432 3.531224 4.194120 17 H 4.102129 3.495341 4.083275 5.348283 5.885196 18 H 4.241719 3.761661 3.248863 3.819184 4.624782 19 H 6.176508 5.185903 4.401979 5.107798 6.364883 20 H 5.297614 4.151856 2.889062 3.328238 4.813389 21 H 5.527479 4.110818 3.299618 4.265831 5.659764 22 H 5.809471 4.657234 4.308052 5.431866 6.595869 23 H 5.251368 4.707318 4.562444 5.430512 6.207155 24 H 2.870962 2.788847 3.355807 4.311245 4.550640 25 H 1.105704 2.173916 3.319913 3.988812 3.509116 26 H 2.169535 2.998765 3.019000 2.799106 2.167447 27 H 2.839703 3.124469 2.905068 2.172768 1.106724 28 H 4.012383 3.409493 2.146261 1.107511 2.189871 29 H 3.483202 2.253250 2.952206 4.418576 5.074098 30 H 2.143741 1.112478 2.192628 3.264853 3.436374 6 7 8 9 10 6 C 0.000000 7 H 2.170418 0.000000 8 H 2.994282 4.595587 0.000000 9 H 2.173036 3.944607 2.401820 0.000000 10 H 1.106402 2.366055 3.923097 2.456101 0.000000 11 C 4.144167 4.283407 4.340535 5.686150 5.059634 12 C 4.797427 5.469579 4.075198 5.889210 5.782675 13 C 5.673578 6.246818 4.282815 6.428813 6.744116 14 C 5.168693 5.695824 3.451237 5.620518 6.274756 15 C 3.897754 4.233745 2.885291 4.639150 4.988997 16 C 3.778318 3.541043 3.919530 5.174241 4.757887 17 H 5.075155 4.887229 5.434411 6.739738 5.913709 18 H 4.242316 5.335985 3.300720 5.103394 5.208506 19 H 6.362880 7.175973 4.607684 6.883916 7.422676 20 H 5.309911 6.168570 3.005583 5.339511 6.401009 21 H 5.999660 6.251009 4.330469 6.420938 7.095908 22 H 6.419447 6.681783 5.274367 7.343931 7.474818 23 H 5.610468 6.278809 5.030222 6.779886 6.516767 24 H 3.545925 3.830671 4.333976 5.292997 4.328351 25 H 2.177931 1.765547 4.432602 4.328012 2.611945 26 H 1.107619 3.046758 2.814588 2.507899 1.772007 27 H 2.174194 2.874896 3.068577 1.771496 2.515379 28 H 3.501704 4.498876 1.770154 2.626312 4.331612 29 H 4.678038 3.992584 4.905285 6.107777 5.588904 30 H 3.283912 2.220084 4.170296 4.541988 4.038407 11 12 13 14 15 11 C 0.000000 12 C 1.550133 0.000000 13 C 2.604501 1.541270 0.000000 14 C 3.117136 2.558228 1.545028 0.000000 15 C 2.475702 2.624186 2.429231 1.468508 0.000000 16 C 1.534019 2.570962 2.939884 2.665722 1.535581 17 H 1.105133 2.180078 3.048486 3.786883 3.315084 18 H 2.174385 1.108264 2.166696 2.798012 2.751049 19 H 3.542654 2.175949 1.104683 2.181571 3.315516 20 H 3.935109 3.141590 2.199229 1.107532 2.132624 21 H 3.831834 3.440474 2.194246 1.108245 2.133615 22 H 2.864673 2.175507 1.105506 2.179698 3.001979 23 H 2.176373 1.105242 2.172054 3.506235 3.715243 24 H 1.105989 2.174620 3.511611 3.966058 3.131940 25 H 3.011503 4.223680 5.313962 5.186971 3.866335 26 H 3.797027 4.212300 5.245343 4.982880 3.897496 27 H 5.502170 6.057891 6.466901 5.464950 4.244915 28 H 5.180512 5.205764 5.107894 3.844162 3.134370 29 H 2.184827 3.277917 3.386195 3.135183 2.255457 30 H 3.572369 4.651066 4.920744 4.101960 2.701441 16 17 18 19 20 16 C 0.000000 17 H 2.165766 0.000000 18 H 3.007405 3.051331 0.000000 19 H 4.003239 3.973887 2.498527 0.000000 20 H 3.547610 4.722851 3.025431 2.352426 0.000000 21 H 3.162833 4.295903 3.852898 2.758985 1.770006 22 H 3.173865 2.912108 3.082052 1.770590 3.024897 23 H 3.487057 2.376982 1.771421 2.469173 4.044687 24 H 2.178577 1.769414 2.364031 4.325690 4.627540 25 H 2.906121 3.590630 4.122176 6.199954 5.737660 26 H 3.823545 4.768860 3.513334 5.819503 5.069785 27 H 4.590917 6.445973 5.548252 7.139708 5.424613 28 H 4.239825 6.190581 4.691415 5.576088 3.471469 29 H 1.098832 2.296394 3.932985 4.489728 4.148293 30 H 2.202116 4.137142 4.785729 5.924838 4.722321 21 22 23 24 25 21 H 0.000000 22 H 2.339505 0.000000 23 H 4.291986 2.510694 0.000000 24 H 4.787433 3.905758 2.610487 0.000000 25 H 5.913729 5.753676 4.850748 2.273267 0.000000 26 H 5.941119 6.066380 4.911994 3.092508 2.376799 27 H 6.050302 7.200428 7.051210 5.244053 3.887965 28 H 4.355172 5.923309 6.271226 5.320973 4.960066 29 H 3.277030 3.263810 4.053762 2.938112 3.549777 30 H 4.376793 5.199641 5.614748 3.739657 2.865826 26 27 28 29 30 26 H 0.000000 27 H 3.083389 0.000000 28 H 3.857387 2.404642 0.000000 29 H 4.837091 5.303739 4.981818 0.000000 30 H 3.947373 3.284335 3.711324 2.365729 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): 1.7065601 0.7166853 0.6192972 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 420.0904888753 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\TS IRC.chk" B after Tr= 0.000009 -0.000297 -0.000044 Rot= 1.000000 0.000099 -0.000018 -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) = 0.195520374112E-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=8.08D-03 Max=7.01D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.70D-04 Max=1.28D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.45D-04 Max=2.23D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.13D-05 Max=5.01D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.37D-06 Max=8.26D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.08D-06 Max=1.35D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 88 RMS=2.05D-07 Max=1.74D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 29 RMS=2.92D-08 Max=2.84D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.14D-09 Max=3.05D-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 0.003039892 -0.000420858 0.002730658 2 6 0.000092473 0.001168068 0.000004752 3 6 -0.000326774 0.001503440 -0.000186375 4 6 -0.002396250 0.001157577 -0.002618804 5 6 -0.001107711 -0.001248328 -0.001557026 6 6 0.002018737 0.000162918 0.001497051 7 1 0.000292170 -0.000363944 0.000423918 8 1 -0.000313973 0.000373931 -0.000307220 9 1 -0.000220994 -0.000077917 -0.000259548 10 1 0.000266204 -0.000095347 0.000268321 11 6 -0.001113482 -0.000440534 -0.001227966 12 6 -0.000933245 -0.001584535 -0.000138504 13 6 0.000224759 -0.002457953 -0.000024474 14 6 0.000747682 -0.000080560 0.001513233 15 6 -0.000193804 0.001523951 0.000861724 16 6 -0.000097796 0.001569295 -0.000725206 17 1 -0.000134190 -0.000049472 -0.000151678 18 1 -0.000068250 -0.000086434 -0.000044301 19 1 0.000174695 -0.000347122 -0.000019197 20 1 0.000186152 -0.000045140 0.000244400 21 1 0.000050517 0.000046223 0.000132196 22 1 -0.000129596 -0.000282010 -0.000095657 23 1 -0.000157406 -0.000187744 0.000018002 24 1 -0.000141442 -0.000052507 -0.000166667 25 1 0.000545954 0.000192167 0.000347577 26 1 0.000229717 0.000277018 0.000062085 27 1 -0.000057873 -0.000390026 -0.000132392 28 1 -0.000355847 -0.000085591 -0.000402338 29 1 0.000015694 0.000238123 -0.000099986 30 1 -0.000136012 0.000083310 0.000053422 ------------------------------------------------------------------- Cartesian Forces: Max 0.003039892 RMS 0.000883398 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 = 0.000000007 at pt 24 Maximum DWI gradient std dev = 0.003928899 at pt 71 Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17538 NET REACTION COORDINATE UP TO THIS POINT = 7.71511 # 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 -1.947579 -1.382514 -0.132205 2 6 0 -0.843987 -0.730981 -0.949498 3 6 0 -0.503295 0.714609 -0.575092 4 6 0 -1.412506 1.696862 0.033830 5 6 0 -2.762744 1.026958 0.352722 6 6 0 -2.602638 -0.412756 0.872139 7 1 0 -2.726416 -1.762275 -0.823789 8 1 0 -0.950333 2.083488 0.968744 9 1 0 -3.305424 1.630576 1.103478 10 1 0 -3.595885 -0.806995 1.158603 11 6 0 1.343689 -1.581129 0.448069 12 6 0 2.169288 -0.548820 1.257260 13 6 0 2.980678 0.441436 0.399144 14 6 0 2.071365 1.292344 -0.515662 15 6 0 0.823059 0.544132 -0.713004 16 6 0 0.722890 -0.984484 -0.821344 17 1 0 1.993602 -2.430878 0.170940 18 1 0 1.479067 0.027029 1.905510 19 1 0 3.571556 1.103271 1.057202 20 1 0 1.872903 2.283998 -0.064317 21 1 0 2.572520 1.491309 -1.483912 22 1 0 3.707908 -0.116798 -0.218663 23 1 0 2.854296 -1.089022 1.935777 24 1 0 0.552884 -1.995304 1.101101 25 1 0 -1.565287 -2.269981 0.405473 26 1 0 -1.995940 -0.394142 1.798636 27 1 0 -3.391512 1.022157 -0.558031 28 1 0 -1.561978 2.581088 -0.616107 29 1 0 1.147726 -1.445291 -1.723900 30 1 0 -1.114782 -0.813052 -2.025071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519994 0.000000 3 C 2.584576 1.531660 0.000000 4 C 3.129924 2.680404 1.470466 0.000000 5 C 2.589441 2.909941 2.462420 1.540651 0.000000 6 C 1.542154 2.551957 2.787951 2.563135 1.538897 7 H 1.108645 2.150096 3.337525 3.798354 3.027427 8 H 3.770910 3.407668 2.111185 1.112272 2.186452 9 H 3.528366 3.981248 3.392421 2.175242 1.105663 10 H 2.171249 3.467393 3.858120 3.507358 2.169551 11 C 3.347927 2.731643 3.119073 4.302723 4.865593 12 C 4.424280 3.739356 3.477997 4.401036 5.256063 13 C 5.281746 4.221547 3.627923 4.583625 5.773377 14 C 4.842914 3.575099 2.639353 3.550062 4.918652 15 C 3.424285 2.112080 1.344357 2.623795 3.771853 16 C 2.786529 1.592416 2.109760 3.532825 4.192133 17 H 4.089483 3.492412 4.084746 5.353373 5.883239 18 H 4.228593 3.757955 3.248985 3.827887 4.626442 19 H 6.168847 5.185397 4.406795 5.122550 6.373811 20 H 5.295659 4.153930 2.893128 3.338904 4.821130 21 H 5.524243 4.110557 3.299977 4.269218 5.661615 22 H 5.796037 4.650923 4.307262 5.437991 6.595755 23 H 5.236477 4.704285 4.564095 5.439131 6.207622 24 H 2.854623 2.784730 3.356899 4.316702 4.548355 25 H 1.105822 2.173647 3.316190 3.987142 3.508061 26 H 2.169646 2.998783 3.015277 2.797718 2.167528 27 H 2.837026 3.117151 2.904596 2.173014 1.106727 28 H 4.011607 3.405358 2.146214 1.107527 2.189929 29 H 3.481141 2.253188 2.951406 4.417864 5.071109 30 H 2.144942 1.112170 2.193195 3.259966 3.428602 6 7 8 9 10 6 C 0.000000 7 H 2.170874 0.000000 8 H 2.995109 4.599732 0.000000 9 H 2.173162 3.944748 2.402028 0.000000 10 H 1.106357 2.366097 3.922995 2.455435 0.000000 11 C 4.137442 4.268044 4.354659 5.688485 5.050102 12 C 4.789374 5.456295 4.091983 5.894564 5.771793 13 C 5.668049 6.238816 4.298096 6.436243 6.736953 14 C 5.165236 5.695994 3.458328 5.625467 6.271213 15 C 3.894061 4.234449 2.888393 4.639433 4.985531 16 C 3.775433 3.535913 3.926391 5.174050 4.754315 17 H 5.068522 4.869814 5.448188 6.741269 5.903798 18 H 4.233389 5.323229 3.317912 5.109400 5.196980 19 H 6.360287 7.170351 4.627757 6.897322 7.418329 20 H 5.308475 6.172752 3.012986 5.348437 6.399798 21 H 5.996557 6.253022 4.333208 6.423722 7.093257 22 H 6.410961 6.668905 5.286814 7.347666 7.464490 23 H 5.600606 6.262014 5.047294 6.784621 6.502950 24 H 3.537542 3.809635 4.348992 5.294673 4.315978 25 H 2.177880 1.765523 4.432622 4.327775 2.613592 26 H 1.107622 3.046719 2.814367 2.509477 1.771980 27 H 2.174094 2.875072 3.068684 1.771495 2.516824 28 H 3.501564 4.501538 1.770160 2.626794 4.331914 29 H 4.676620 3.989944 4.909630 6.106191 5.587315 30 H 3.281429 2.222941 4.168923 4.534098 4.036296 11 12 13 14 15 11 C 0.000000 12 C 1.549859 0.000000 13 C 2.602478 1.541209 0.000000 14 C 3.116911 2.557876 1.545239 0.000000 15 C 2.477070 2.624655 2.429555 1.468684 0.000000 16 C 1.533880 2.569526 2.936059 2.663789 1.535721 17 H 1.105107 2.180160 3.045748 3.786800 3.316958 18 H 2.174542 1.108258 2.166958 2.795338 2.748518 19 H 3.541248 2.176186 1.104628 2.181793 3.316700 20 H 3.934693 3.139948 2.199318 1.107465 2.133097 21 H 3.831768 3.440748 2.194248 1.108264 2.133555 22 H 2.859777 2.175395 1.105519 2.179945 3.000592 23 H 2.176551 1.105187 2.172444 3.506200 3.716067 24 H 1.106058 2.174733 3.510645 3.965897 3.132524 25 H 2.989728 4.199402 5.293167 5.173383 3.856736 26 H 3.792900 4.203110 5.236744 4.974251 3.890430 27 H 5.496496 6.056876 6.469794 5.469719 4.244424 28 H 5.186465 5.218062 5.122945 3.856440 3.137990 29 H 2.185018 3.276365 3.380350 3.131708 2.255022 30 H 3.570776 4.650659 4.921722 4.106402 2.705309 16 17 18 19 20 16 C 0.000000 17 H 2.165962 0.000000 18 H 3.005112 3.052013 0.000000 19 H 4.000319 3.970593 2.501287 0.000000 20 H 3.546632 4.722285 3.021462 2.353155 0.000000 21 H 3.160645 4.296188 3.850706 2.757880 1.770048 22 H 3.166454 2.906132 3.082293 1.770591 3.025704 23 H 3.486479 2.378239 1.771367 2.468301 4.042372 24 H 2.178636 1.769348 2.365316 4.326139 4.627427 25 H 2.897125 3.570236 4.098104 6.179865 5.725433 26 H 3.821627 4.765934 3.502067 5.812829 5.060728 27 H 4.585221 6.438502 5.548140 7.148418 5.435998 28 H 4.239817 6.195272 4.704223 5.597952 3.491582 29 H 1.098834 2.297240 3.930666 4.483821 4.145805 30 H 2.203494 4.135442 4.783644 5.927433 4.728905 21 22 23 24 25 21 H 0.000000 22 H 2.340078 0.000000 23 H 4.293225 2.513063 0.000000 24 H 4.787242 3.901889 2.610465 0.000000 25 H 5.902416 5.729949 4.823816 2.246329 0.000000 26 H 5.933031 6.056425 4.901678 3.089786 2.375950 27 H 6.053680 7.198205 7.048849 5.236035 3.886080 28 H 4.362886 5.933653 6.283732 5.325863 4.957470 29 H 3.272804 3.253485 4.053708 2.938875 3.546093 30 H 4.381681 5.196750 5.614094 3.735209 2.869345 26 27 28 29 30 26 H 0.000000 27 H 3.083408 0.000000 28 H 3.856332 2.404337 0.000000 29 H 4.836921 5.296436 4.978095 0.000000 30 H 3.946220 3.271651 3.702074 2.368411 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): 1.7069443 0.7173570 0.6195343 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 420.1535758593 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\TS IRC.chk" B after Tr= 0.000010 -0.000290 -0.000042 Rot= 1.000000 0.000096 -0.000019 -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) = 0.190575188529E-01 A.U. after 11 cycles NFock= 10 Conv=0.47D-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=8.08D-03 Max=7.00D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.69D-04 Max=1.28D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.45D-04 Max=2.21D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.13D-05 Max=4.99D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.36D-06 Max=8.20D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.08D-06 Max=1.35D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 88 RMS=2.05D-07 Max=1.74D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 30 RMS=2.91D-08 Max=2.84D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.14D-09 Max=3.01D-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 0.002884810 -0.000347566 0.002633042 2 6 0.000084270 0.001070306 0.000014139 3 6 -0.000327167 0.001399362 -0.000214750 4 6 -0.002288867 0.001074825 -0.002567696 5 6 -0.001051892 -0.001175550 -0.001501141 6 6 0.001939052 0.000226845 0.001453635 7 1 0.000279876 -0.000337444 0.000409131 8 1 -0.000301072 0.000354883 -0.000303221 9 1 -0.000209101 -0.000072274 -0.000250775 10 1 0.000257469 -0.000082490 0.000262184 11 6 -0.001013514 -0.000451396 -0.001210223 12 6 -0.000835574 -0.001568249 -0.000154072 13 6 0.000192438 -0.002314986 -0.000012981 14 6 0.000643763 -0.000032827 0.001542956 15 6 -0.000195774 0.001433847 0.000828002 16 6 -0.000078362 0.001481728 -0.000693931 17 1 -0.000123935 -0.000048524 -0.000151006 18 1 -0.000059047 -0.000092779 -0.000037506 19 1 0.000163225 -0.000331125 -0.000016413 20 1 0.000163947 -0.000046452 0.000250646 21 1 0.000042415 0.000061136 0.000137879 22 1 -0.000125859 -0.000259194 -0.000095065 23 1 -0.000141062 -0.000185836 0.000009024 24 1 -0.000130360 -0.000054950 -0.000162401 25 1 0.000515275 0.000190309 0.000331738 26 1 0.000220669 0.000272932 0.000056947 27 1 -0.000053529 -0.000373186 -0.000124198 28 1 -0.000337315 -0.000089232 -0.000390710 29 1 0.000015038 0.000227860 -0.000096422 30 1 -0.000129816 0.000070027 0.000053188 ------------------------------------------------------------------- Cartesian Forces: Max 0.002884810 RMS 0.000845275 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 = 0.000000007 at pt 24 Maximum DWI gradient std dev = 0.004074102 at pt 71 Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17538 NET REACTION COORDINATE UP TO THIS POINT = 7.89050 # 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 -1.939515 -1.383361 -0.124771 2 6 0 -0.843713 -0.728014 -0.949456 3 6 0 -0.504209 0.718443 -0.575761 4 6 0 -1.418924 1.699807 0.026540 5 6 0 -2.765671 1.023708 0.348502 6 6 0 -2.597191 -0.412035 0.876228 7 1 0 -2.717901 -1.773755 -0.810714 8 1 0 -0.960046 2.095581 0.959092 9 1 0 -3.312481 1.628458 1.095266 10 1 0 -3.587573 -0.809812 1.167501 11 6 0 1.340920 -1.582443 0.444632 12 6 0 2.167026 -0.553293 1.256797 13 6 0 2.981173 0.434990 0.399126 14 6 0 2.073058 1.292313 -0.511213 15 6 0 0.822483 0.548111 -0.710678 16 6 0 0.722680 -0.980356 -0.823287 17 1 0 1.989575 -2.432562 0.165794 18 1 0 1.477182 0.023770 1.904357 19 1 0 3.577128 1.092448 1.056904 20 1 0 1.878091 2.282631 -0.055581 21 1 0 2.573839 1.493647 -1.479186 22 1 0 3.703867 -0.125439 -0.222031 23 1 0 2.849806 -1.095364 1.935983 24 1 0 0.548661 -1.997228 1.095648 25 1 0 -1.547891 -2.264354 0.417082 26 1 0 -1.988213 -0.384941 1.801020 27 1 0 -3.393693 1.009733 -0.562674 28 1 0 -1.573332 2.578571 -0.629648 29 1 0 1.148256 -1.437727 -1.727244 30 1 0 -1.119117 -0.810853 -2.023478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519989 0.000000 3 C 2.584778 1.532041 0.000000 4 C 3.130468 2.679133 1.470559 0.000000 5 C 2.588532 2.906398 2.462043 1.540940 0.000000 6 C 1.542079 2.551009 2.786902 2.563232 1.538908 7 H 1.108517 2.150676 3.341659 3.801837 3.028508 8 H 3.773215 3.410099 2.111888 1.112142 2.186781 9 H 3.527688 3.978526 3.392175 2.175506 1.105614 10 H 2.171409 3.466549 3.857675 3.507565 2.169810 11 C 3.335433 2.728764 3.120863 4.308678 4.864705 12 C 4.411511 3.736660 3.480098 4.410106 5.257702 13 C 5.272005 4.219124 3.630239 4.593412 5.777141 14 C 4.838317 3.575099 2.641174 3.556567 4.921844 15 C 3.420892 2.112278 1.344369 2.625605 3.771326 16 C 2.781658 1.591597 2.110082 3.534395 4.190221 17 H 4.077131 3.489525 4.086282 5.358520 5.881458 18 H 4.215590 3.754461 3.249533 3.837021 4.628429 19 H 6.161115 5.184920 4.411665 5.137224 6.382606 20 H 5.293241 4.155865 2.897002 3.349140 4.828322 21 H 5.521049 4.110481 3.300227 4.272221 5.663184 22 H 5.782697 4.644645 4.306410 5.443923 6.595526 23 H 5.221805 4.701360 4.565980 5.448028 6.208392 24 H 2.838535 2.780658 3.358127 4.322321 4.546326 25 H 1.105949 2.173392 3.312414 3.985439 3.506999 26 H 2.169766 2.998783 3.011447 2.796255 2.167612 27 H 2.834306 3.109946 2.904158 2.173266 1.106729 28 H 4.010722 3.401195 2.146159 1.107542 2.189988 29 H 3.479254 2.253129 2.950530 4.417046 5.068157 30 H 2.146137 1.111860 2.193796 3.255130 3.420971 6 7 8 9 10 6 C 0.000000 7 H 2.171318 0.000000 8 H 2.995871 4.603697 0.000000 9 H 2.173300 3.944786 2.402227 0.000000 10 H 1.106310 2.366188 3.922835 2.454802 0.000000 11 C 4.130962 4.252826 4.368865 5.690989 5.040788 12 C 4.781479 5.443037 4.108983 5.900096 5.761005 13 C 5.662439 6.230707 4.313274 6.443528 6.729662 14 C 5.161493 5.695943 3.465077 5.630080 6.267355 15 C 3.890285 4.235020 2.891402 4.639667 4.981977 16 C 3.772649 3.530898 3.933170 5.173904 4.750852 17 H 5.062179 4.852621 5.462020 6.742967 5.894176 18 H 4.224628 5.310502 3.335567 5.115713 5.185513 19 H 6.357541 7.164532 4.647773 6.910535 7.413754 20 H 5.306377 6.176377 3.019863 5.356718 6.397859 21 H 5.993258 6.255021 4.335421 6.426099 7.090407 22 H 6.402471 6.656020 5.299063 7.351229 7.454143 23 H 5.591045 6.245312 5.064723 6.789683 6.489372 24 H 3.529500 3.788745 4.364165 5.296605 4.303900 25 H 2.177826 1.765530 4.432647 4.327551 2.615172 26 H 1.107623 3.046704 2.814064 2.511086 1.771952 27 H 2.174001 2.875070 3.068790 1.771491 2.518300 28 H 3.501381 4.503950 1.770167 2.627296 4.332210 29 H 4.675306 3.987495 4.913818 6.104608 5.585866 30 H 3.279032 2.225778 4.167539 4.526329 4.034305 11 12 13 14 15 11 C 0.000000 12 C 1.549585 0.000000 13 C 2.600488 1.541148 0.000000 14 C 3.116712 2.557528 1.545443 0.000000 15 C 2.478463 2.625232 2.429898 1.468863 0.000000 16 C 1.533737 2.568125 2.932284 2.661942 1.535855 17 H 1.105082 2.180237 3.043118 3.786820 3.318843 18 H 2.174692 1.108251 2.167213 2.792714 2.746265 19 H 3.539851 2.176421 1.104575 2.182009 3.317939 20 H 3.934154 3.138197 2.199392 1.107403 2.133546 21 H 3.831905 3.441084 2.194249 1.108282 2.133516 22 H 2.854963 2.175286 1.105534 2.180181 2.999136 23 H 2.176720 1.105135 2.172825 3.506153 3.716969 24 H 1.106139 2.174862 3.509693 3.965712 3.133136 25 H 2.968331 4.175339 5.272494 5.159736 3.847138 26 H 3.789053 4.194106 5.228038 4.965231 3.883197 27 H 5.490956 6.055998 6.472580 5.474291 4.243953 28 H 5.192396 5.230441 5.137784 3.868416 3.141538 29 H 2.185202 3.274846 3.374627 3.128436 2.254571 30 H 3.569131 4.650299 4.922755 4.110989 2.709251 16 17 18 19 20 16 C 0.000000 17 H 2.166150 0.000000 18 H 3.002929 3.052657 0.000000 19 H 3.997437 3.967380 2.504002 0.000000 20 H 3.545621 4.721703 3.017373 2.353909 0.000000 21 H 3.158747 4.296794 3.848579 2.756683 1.770088 22 H 3.159092 2.900349 3.082518 1.770590 3.026544 23 H 3.485894 2.379426 1.771315 2.467448 4.039976 24 H 2.178675 1.769287 2.366557 4.326571 4.627084 25 H 2.888366 3.550366 4.074133 6.159814 5.712777 26 H 3.819744 4.763350 3.490943 5.805980 5.050862 27 H 4.579618 6.431146 5.548313 7.156970 5.446936 28 H 4.239708 6.199878 4.717395 5.619631 3.511331 29 H 1.098837 2.298066 3.928447 4.478023 4.143450 30 H 2.204860 4.133620 4.781762 5.930095 4.735558 21 22 23 24 25 21 H 0.000000 22 H 2.340692 0.000000 23 H 4.294474 2.515392 0.000000 24 H 4.787204 3.898101 2.610515 0.000000 25 H 5.891270 5.706521 4.797221 2.219761 0.000000 26 H 5.924623 6.046474 4.891762 3.087515 2.375154 27 H 6.056864 7.195833 7.046701 5.228193 3.884141 28 H 4.370103 5.943622 6.296380 5.330801 4.954816 29 H 3.269063 3.243287 4.053605 2.939605 3.542691 30 H 4.386901 5.193860 5.613432 3.730672 2.872776 26 27 28 29 30 26 H 0.000000 27 H 3.083430 0.000000 28 H 3.855214 2.404049 0.000000 29 H 4.836780 5.289196 4.974174 0.000000 30 H 3.945062 3.259168 3.692867 2.371014 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): 1.7073164 0.7180274 0.6197616 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 420.2161021655 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\TS IRC.chk" B after Tr= 0.000011 -0.000282 -0.000039 Rot= 1.000000 0.000093 -0.000020 -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) = 0.185843416207E-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=8.07D-03 Max=6.99D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.68D-04 Max=1.28D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.45D-04 Max=2.20D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.13D-05 Max=4.98D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.35D-06 Max=8.14D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.08D-06 Max=1.35D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 88 RMS=2.05D-07 Max=1.75D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 30 RMS=2.91D-08 Max=2.84D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.14D-09 Max=2.97D-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 0.002734238 -0.000280987 0.002536415 2 6 0.000075536 0.000977225 0.000022592 3 6 -0.000327815 0.001299773 -0.000240385 4 6 -0.002182509 0.000998521 -0.002515173 5 6 -0.000996051 -0.001102700 -0.001444839 6 6 0.001859768 0.000286484 0.001406725 7 1 0.000267796 -0.000312768 0.000394665 8 1 -0.000288132 0.000336742 -0.000299090 9 1 -0.000197252 -0.000066770 -0.000241682 10 1 0.000248563 -0.000070083 0.000255349 11 6 -0.000915256 -0.000463042 -0.001191700 12 6 -0.000740854 -0.001551218 -0.000169064 13 6 0.000161575 -0.002173897 -0.000002033 14 6 0.000543297 0.000011554 0.001567696 15 6 -0.000198843 0.001344911 0.000796983 16 6 -0.000061948 0.001395268 -0.000661576 17 1 -0.000113663 -0.000047468 -0.000150404 18 1 -0.000050313 -0.000098856 -0.000031056 19 1 0.000151916 -0.000315018 -0.000013707 20 1 0.000142587 -0.000047661 0.000255750 21 1 0.000034512 0.000074769 0.000143074 22 1 -0.000121842 -0.000236871 -0.000094214 23 1 -0.000125172 -0.000183744 0.000000465 24 1 -0.000119306 -0.000057678 -0.000158068 25 1 0.000486017 0.000188185 0.000316605 26 1 0.000211485 0.000268375 0.000051844 27 1 -0.000049464 -0.000356175 -0.000116057 28 1 -0.000319279 -0.000092296 -0.000379114 29 1 0.000014161 0.000217735 -0.000092807 30 1 -0.000123752 0.000057689 0.000052805 ------------------------------------------------------------------- Cartesian Forces: Max 0.002734238 RMS 0.000808360 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 = 0.000000006 at pt 23 Maximum DWI gradient std dev = 0.004231317 at pt 71 Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17538 NET REACTION COORDINATE UP TO THIS POINT = 8.06588 # 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 -1.931529 -1.384057 -0.117286 2 6 0 -0.843454 -0.725185 -0.949388 3 6 0 -0.505168 0.722159 -0.576534 4 6 0 -1.425319 1.702666 0.019078 5 6 0 -2.768565 1.020529 0.344259 6 6 0 -2.591732 -0.411111 0.880358 7 1 0 -2.709410 -1.784913 -0.797538 8 1 0 -0.969739 2.107602 0.949158 9 1 0 -3.319439 1.626441 1.087009 10 1 0 -3.579208 -0.812330 1.176552 11 6 0 1.338316 -1.583854 0.441094 12 6 0 2.164941 -0.557916 1.256270 13 6 0 2.981600 0.428670 0.399141 14 6 0 2.074531 1.292409 -0.506494 15 6 0 0.821872 0.552008 -0.708335 16 6 0 0.722506 -0.976296 -0.825220 17 1 0 1.985730 -2.434287 0.160434 18 1 0 1.475519 0.020148 1.903373 19 1 0 3.582554 1.081704 1.056691 20 1 0 1.882767 2.281170 -0.046280 21 1 0 2.574946 1.496559 -1.474084 22 1 0 3.699788 -0.133690 -0.225516 23 1 0 2.845665 -1.101912 1.935896 24 1 0 0.544646 -1.999339 1.090100 25 1 0 -1.530726 -2.258526 0.428687 26 1 0 -1.980455 -0.375488 1.803345 27 1 0 -3.395837 0.997349 -0.567247 28 1 0 -1.584574 2.575844 -0.643403 29 1 0 1.148779 -1.430179 -1.730614 30 1 0 -1.123438 -0.808979 -2.021828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520004 0.000000 3 C 2.584872 1.532405 0.000000 4 C 3.130927 2.677864 1.470654 0.000000 5 C 2.587603 2.902945 2.461676 1.541222 0.000000 6 C 1.542007 2.550115 2.785782 2.563275 1.538916 7 H 1.108389 2.151250 3.345585 3.805123 3.029473 8 H 3.775451 3.412493 2.112585 1.112014 2.187099 9 H 3.526999 3.975872 3.391935 2.175771 1.105563 10 H 2.171575 3.465771 3.857161 3.507733 2.170075 11 C 3.323190 2.725963 3.122770 4.314741 4.864016 12 C 4.398890 3.734079 3.482419 4.419371 5.259537 13 C 5.262273 4.216747 3.632579 4.603091 5.780805 14 C 4.833578 3.575119 2.642903 3.562791 4.924761 15 C 3.417441 2.112496 1.344380 2.627357 3.770769 16 C 2.776931 1.590819 2.110398 3.535934 4.188385 17 H 4.065099 3.486691 4.087890 5.363731 5.879869 18 H 4.202717 3.751187 3.250519 3.846595 4.630750 19 H 6.153317 5.184472 4.416579 5.151798 6.391245 20 H 5.290349 4.157650 2.900676 3.358924 4.834938 21 H 5.517895 4.110585 3.300363 4.274825 5.664458 22 H 5.769477 4.638416 4.305502 5.449655 6.595184 23 H 5.207375 4.698552 4.568110 5.457211 6.209480 24 H 2.822729 2.776653 3.359513 4.328128 4.544584 25 H 1.106085 2.173146 3.308583 3.983708 3.505934 26 H 2.169892 2.998766 3.007511 2.794729 2.167697 27 H 2.831564 3.102872 2.903753 2.173521 1.106730 28 H 4.009737 3.397010 2.146097 1.107557 2.190049 29 H 3.477535 2.253070 2.949576 4.416120 5.065239 30 H 2.147325 1.111549 2.194429 3.250352 3.413490 6 7 8 9 10 6 C 0.000000 7 H 2.171754 0.000000 8 H 2.996583 4.607502 0.000000 9 H 2.173449 3.944742 2.402417 0.000000 10 H 1.106263 2.366326 3.922631 2.454201 0.000000 11 C 4.124749 4.237773 4.383160 5.693670 5.031719 12 C 4.773762 5.429820 4.126200 5.905801 5.750333 13 C 5.656751 6.222507 4.328327 6.450652 6.722251 14 C 5.157456 5.695675 3.471462 5.634336 6.263173 15 C 3.886417 4.235459 2.894310 4.639841 4.978325 16 C 3.769961 3.526001 3.939865 5.173798 4.747497 17 H 5.056154 4.835673 5.475915 6.744841 5.884877 18 H 4.216050 5.297811 3.353696 5.122329 5.174124 19 H 6.354636 7.158525 4.667698 6.923523 7.408952 20 H 5.303601 6.179443 3.026189 5.364324 6.395173 21 H 5.989755 6.257012 4.337081 6.428051 7.087345 22 H 6.393993 6.643159 5.311095 7.354613 7.443798 23 H 5.581815 6.228725 5.082514 6.795074 6.476068 24 H 3.521836 3.768028 4.379519 5.298816 4.292161 25 H 2.177770 1.765568 4.432682 4.327338 2.616690 26 H 1.107625 3.046711 2.813702 2.512715 1.771923 27 H 2.173914 2.874926 3.068892 1.771484 2.519801 28 H 3.501159 4.506131 1.770176 2.627822 4.332496 29 H 4.674088 3.985234 4.917844 6.103024 5.584552 30 H 3.276716 2.228597 4.166153 4.518690 4.032426 11 12 13 14 15 11 C 0.000000 12 C 1.549312 0.000000 13 C 2.598537 1.541088 0.000000 14 C 3.116540 2.557188 1.545637 0.000000 15 C 2.479881 2.625917 2.430256 1.469043 0.000000 16 C 1.533591 2.566760 2.928565 2.660184 1.535984 17 H 1.105057 2.180308 3.040603 3.786944 3.320735 18 H 2.174835 1.108243 2.167460 2.790147 2.744294 19 H 3.538469 2.176651 1.104523 2.182219 3.319226 20 H 3.933493 3.136345 2.199451 1.107348 2.133967 21 H 3.832245 3.441483 2.194249 1.108297 2.133499 22 H 2.850245 2.175181 1.105549 2.180405 2.997615 23 H 2.176879 1.105084 2.173195 3.506094 3.717950 24 H 1.106231 2.175009 3.508760 3.965509 3.133783 25 H 2.947327 4.151496 5.251950 5.146025 3.837530 26 H 3.785514 4.185317 5.219238 4.955820 3.875799 27 H 5.485578 6.055271 6.475261 5.478657 4.243501 28 H 5.198317 5.242906 5.152397 3.880077 3.145013 29 H 2.185374 3.273363 3.369037 3.125375 2.254105 30 H 3.567443 4.649989 4.923841 4.115711 2.713260 16 17 18 19 20 16 C 0.000000 17 H 2.166330 0.000000 18 H 3.000858 3.053261 0.000000 19 H 3.994599 3.964255 2.506664 0.000000 20 H 3.544578 4.721108 3.013173 2.354684 0.000000 21 H 3.157145 4.297717 3.846523 2.755395 1.770127 22 H 3.151799 2.894771 3.082727 1.770587 3.027414 23 H 3.485305 2.380542 1.771265 2.466614 4.037504 24 H 2.178693 1.769232 2.367755 4.326988 4.626519 25 H 2.879836 3.531050 4.050255 6.139801 5.699681 26 H 3.817895 4.761138 3.479984 5.798963 5.040182 27 H 4.574120 6.423932 5.548783 7.165350 5.457405 28 H 4.239501 6.204404 4.730942 5.641098 3.530700 29 H 1.098843 2.298866 3.926330 4.472347 4.141235 30 H 2.206213 4.131685 4.780087 5.932818 4.742266 21 22 23 24 25 21 H 0.000000 22 H 2.341346 0.000000 23 H 4.295732 2.517674 0.000000 24 H 4.787322 3.894407 2.610638 0.000000 25 H 5.880284 5.683413 4.770978 2.193585 0.000000 26 H 5.915892 6.036547 4.882284 3.085733 2.374399 27 H 6.059853 7.193325 7.044783 5.220569 3.882170 28 H 4.376813 5.953207 6.309175 5.335813 4.952111 29 H 3.265816 3.233242 4.053453 2.940297 3.539560 30 H 4.392445 5.190979 5.612769 3.726065 2.876124 26 27 28 29 30 26 H 0.000000 27 H 3.083454 0.000000 28 H 3.854044 2.403772 0.000000 29 H 4.836667 5.282031 4.970056 0.000000 30 H 3.943899 3.246910 3.683711 2.373534 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): 1.7076713 0.7186962 0.6199783 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 420.2778841741 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\TS IRC.chk" B after Tr= 0.000012 -0.000274 -0.000037 Rot= 1.000000 0.000090 -0.000020 -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) = 0.181317765524E-01 A.U. after 11 cycles NFock= 10 Conv=0.45D-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=8.07D-03 Max=6.99D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.67D-04 Max=1.28D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.45D-04 Max=2.19D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.12D-05 Max=4.96D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.35D-06 Max=8.08D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.08D-06 Max=1.35D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 88 RMS=2.05D-07 Max=1.75D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 30 RMS=2.91D-08 Max=2.84D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.13D-09 Max=2.91D-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 0.002588266 -0.000220526 0.002441294 2 6 0.000066620 0.000888576 0.000030355 3 6 -0.000328460 0.001204421 -0.000263279 4 6 -0.002077661 0.000927848 -0.002461371 5 6 -0.000940839 -0.001030085 -0.001388281 6 6 0.001780607 0.000341843 0.001357108 7 1 0.000255955 -0.000289763 0.000380529 8 1 -0.000275229 0.000319439 -0.000294822 9 1 -0.000185516 -0.000061373 -0.000232329 10 1 0.000239471 -0.000058176 0.000247895 11 6 -0.000819194 -0.000474968 -0.001172734 12 6 -0.000649467 -0.001533337 -0.000183469 13 6 0.000132388 -0.002035242 0.000008561 14 6 0.000446933 0.000052548 0.001587481 15 6 -0.000202613 0.001257720 0.000768172 16 6 -0.000047895 0.001310428 -0.000628850 17 1 -0.000103470 -0.000046319 -0.000149821 18 1 -0.000042060 -0.000104627 -0.000024981 19 1 0.000140824 -0.000298883 -0.000011058 20 1 0.000122176 -0.000048780 0.000259725 21 1 0.000026870 0.000087111 0.000147795 22 1 -0.000117564 -0.000215132 -0.000093084 23 1 -0.000109818 -0.000181472 -0.000007659 24 1 -0.000108366 -0.000060561 -0.000153717 25 1 0.000458077 0.000185810 0.000302155 26 1 0.000202149 0.000263387 0.000046851 27 1 -0.000045722 -0.000339074 -0.000108009 28 1 -0.000301766 -0.000094856 -0.000367564 29 1 0.000013130 0.000207810 -0.000089201 30 1 -0.000117830 0.000046231 0.000052310 ------------------------------------------------------------------- Cartesian Forces: Max 0.002588266 RMS 0.000772723 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 = 0.000000006 at pt 23 Maximum DWI gradient std dev = 0.004399446 at pt 71 Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17538 NET REACTION COORDINATE UP TO THIS POINT = 8.24126 # 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 -1.923627 -1.384607 -0.109754 2 6 0 -0.843212 -0.722498 -0.949294 3 6 0 -0.506173 0.725753 -0.577409 4 6 0 -1.431681 1.705443 0.011444 5 6 0 -2.771420 1.017432 0.339998 6 6 0 -2.586272 -0.409978 0.884519 7 1 0 -2.700951 -1.795760 -0.784263 8 1 0 -0.979396 2.119555 0.938939 9 1 0 -3.326282 1.624533 1.078723 10 1 0 -3.570807 -0.814536 1.185735 11 6 0 1.335888 -1.585367 0.437454 12 6 0 2.163041 -0.562693 1.255674 13 6 0 2.981958 0.422490 0.399191 14 6 0 2.075776 1.292632 -0.501505 15 6 0 0.821221 0.555814 -0.705973 16 6 0 0.722366 -0.972312 -0.827140 17 1 0 1.982087 -2.436049 0.154848 18 1 0 1.474084 0.016151 1.902560 19 1 0 3.587820 1.071062 1.056567 20 1 0 1.886914 2.279614 -0.036416 21 1 0 2.575830 1.500046 -1.468602 22 1 0 3.695683 -0.141520 -0.229114 23 1 0 2.841893 -1.108670 1.935508 24 1 0 0.540859 -2.001653 1.084458 25 1 0 -1.513796 -2.252499 0.440290 26 1 0 -1.972685 -0.365790 1.805604 27 1 0 -3.397950 0.985030 -0.571738 28 1 0 -1.595694 2.572910 -0.657372 29 1 0 1.149286 -1.422651 -1.734009 30 1 0 -1.127742 -0.807432 -2.020124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520037 0.000000 3 C 2.584860 1.532750 0.000000 4 C 3.131311 2.676603 1.470750 0.000000 5 C 2.586663 2.899589 2.461313 1.541496 0.000000 6 C 1.541940 2.549273 2.784588 2.563269 1.538923 7 H 1.108260 2.151818 3.349309 3.808231 3.030344 8 H 3.777629 3.414854 2.113275 1.111889 2.187408 9 H 3.526307 3.973291 3.391695 2.176039 1.105512 10 H 2.171745 3.465053 3.856573 3.507865 2.170345 11 C 3.311221 2.723250 3.124806 4.320920 4.863542 12 C 4.386433 3.731619 3.484967 4.428835 5.261575 13 C 5.252561 4.214420 3.634938 4.612648 5.784360 14 C 4.828696 3.575158 2.644536 3.568722 4.927390 15 C 3.413928 2.112729 1.344389 2.629049 3.770175 16 C 2.772347 1.590083 2.110710 3.537444 4.186626 17 H 4.053412 3.483921 4.089576 5.369016 5.878491 18 H 4.189985 3.748137 3.251953 3.856617 4.633408 19 H 6.145459 5.184051 4.421526 5.166247 6.399710 20 H 5.286977 4.159280 2.904139 3.368239 4.840958 21 H 5.514781 4.110867 3.300378 4.277015 5.665424 22 H 5.756401 4.632252 4.304540 5.455181 6.594731 23 H 5.193209 4.695871 4.570492 5.466688 6.210897 24 H 2.807238 2.772731 3.361075 4.334147 4.543159 25 H 1.106231 2.172908 3.304694 3.981954 3.504872 26 H 2.170021 2.998734 3.003477 2.793152 2.167783 27 H 2.828822 3.095946 2.903383 2.173778 1.106730 28 H 4.008661 3.392809 2.146028 1.107571 2.190112 29 H 3.475982 2.253008 2.948544 4.415084 5.062357 30 H 2.148506 1.111237 2.195092 3.245641 3.406169 6 7 8 9 10 6 C 0.000000 7 H 2.172182 0.000000 8 H 2.997256 4.611168 0.000000 9 H 2.173607 3.944637 2.402594 0.000000 10 H 1.106214 2.366504 3.922398 2.453631 0.000000 11 C 4.118828 4.222906 4.397553 5.696535 5.022924 12 C 4.766241 5.416661 4.143632 5.911678 5.739803 13 C 5.650994 6.214230 4.343234 6.457597 6.714732 14 C 5.153118 5.695194 3.477464 5.638218 6.258661 15 C 3.882451 4.235768 2.897109 4.639944 4.974568 16 C 3.767370 3.521222 3.946475 5.173728 4.744249 17 H 5.050474 4.818999 5.489873 6.746900 5.875940 18 H 4.207669 5.285164 3.372305 5.129240 5.162829 19 H 6.351574 7.152340 4.687498 6.936254 7.403925 20 H 5.300134 6.181946 3.031942 5.371227 6.391725 21 H 5.986039 6.259000 4.338164 6.429563 7.084062 22 H 6.385546 6.630357 5.322891 7.357810 7.433480 23 H 5.572945 6.212275 5.100670 6.800798 6.463079 24 H 3.514591 3.747512 4.395077 5.301324 4.280807 25 H 2.177712 1.765638 4.432729 4.327133 2.618152 26 H 1.107628 3.046735 2.813302 2.514352 1.771893 27 H 2.173833 2.874677 3.068989 1.771474 2.521314 28 H 3.500899 4.508101 1.770187 2.628379 4.332771 29 H 4.672964 3.983160 4.921703 6.101435 5.583368 30 H 3.274481 2.231397 4.164769 4.511195 4.030651 11 12 13 14 15 11 C 0.000000 12 C 1.549041 0.000000 13 C 2.596632 1.541030 0.000000 14 C 3.116400 2.556858 1.545822 0.000000 15 C 2.481323 2.626709 2.430627 1.469223 0.000000 16 C 1.533442 2.565433 2.924913 2.658520 1.536106 17 H 1.105034 2.180373 3.038205 3.787168 3.322630 18 H 2.174969 1.108235 2.167699 2.787645 2.742610 19 H 3.537105 2.176877 1.104472 2.182421 3.320557 20 H 3.932716 3.134398 2.199496 1.107298 2.134360 21 H 3.832790 3.441942 2.194247 1.108310 2.133501 22 H 2.845634 2.175079 1.105566 2.180616 2.996031 23 H 2.177028 1.105035 2.173554 3.506025 3.719010 24 H 1.106336 2.175177 3.507852 3.965294 3.134467 25 H 2.926734 4.127884 5.231545 5.132247 3.827904 26 H 3.782309 4.176772 5.210362 4.946023 3.868240 27 H 5.480386 6.054709 6.477838 5.482812 4.243071 28 H 5.204237 5.255458 5.166772 3.891413 3.148415 29 H 2.185532 3.271916 3.363595 3.122532 2.253621 30 H 3.565718 4.649731 4.924980 4.120558 2.717331 16 17 18 19 20 16 C 0.000000 17 H 2.166501 0.000000 18 H 2.998900 3.053826 0.000000 19 H 3.991812 3.961226 2.509268 0.000000 20 H 3.543507 4.720500 3.008875 2.355481 0.000000 21 H 3.155845 4.298950 3.844545 2.754021 1.770165 22 H 3.144593 2.889412 3.082920 1.770584 3.028311 23 H 3.484711 2.381585 1.771217 2.465801 4.034964 24 H 2.178691 1.769184 2.368909 4.327393 4.625740 25 H 2.871529 3.512316 4.026466 6.119832 5.686135 26 H 3.816085 4.759327 3.469221 5.791789 5.028689 27 H 4.568744 6.416893 5.549558 7.173546 5.467386 28 H 4.239200 6.208856 4.744871 5.662327 3.549672 29 H 1.098853 2.299634 3.924319 4.466808 4.139164 30 H 2.207554 4.129641 4.778622 5.935595 4.749010 21 22 23 24 25 21 H 0.000000 22 H 2.342038 0.000000 23 H 4.296993 2.519905 0.000000 24 H 4.787600 3.890819 2.610835 0.000000 25 H 5.869455 5.660654 4.745107 2.167829 0.000000 26 H 5.906839 6.026671 4.873285 3.084478 2.373675 27 H 6.062644 7.190698 7.043117 5.213202 3.880185 28 H 4.383005 5.962399 6.322122 5.340923 4.949358 29 H 3.263070 3.223374 4.053252 2.940950 3.536698 30 H 4.398303 5.188119 5.612108 3.721400 2.879391 26 27 28 29 30 26 H 0.000000 27 H 3.083480 0.000000 28 H 3.852834 2.403502 0.000000 29 H 4.836582 5.274956 4.965739 0.000000 30 H 3.942736 3.234901 3.674613 2.375966 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): 1.7080047 0.7193625 0.6201835 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 420.3387155019 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\TS IRC.chk" B after Tr= 0.000014 -0.000266 -0.000035 Rot= 1.000000 0.000087 -0.000021 -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) = 0.176990695460E-01 A.U. after 11 cycles NFock= 10 Conv=0.45D-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=8.07D-03 Max=6.98D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.66D-04 Max=1.28D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.45D-04 Max=2.18D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.12D-05 Max=4.95D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.34D-06 Max=8.02D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.08D-06 Max=1.35D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 88 RMS=2.05D-07 Max=1.75D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 30 RMS=2.90D-08 Max=2.85D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.13D-09 Max=2.84D-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 0.002446984 -0.000165657 0.002348067 2 6 0.000057780 0.000804225 0.000037643 3 6 -0.000328882 0.001113174 -0.000283467 4 6 -0.001974753 0.000862138 -0.002406386 5 6 -0.000886786 -0.000958048 -0.001331677 6 6 0.001701430 0.000392889 0.001305481 7 1 0.000244378 -0.000268296 0.000366729 8 1 -0.000262430 0.000302911 -0.000290412 9 1 -0.000173960 -0.000056061 -0.000222782 10 1 0.000230190 -0.000046817 0.000239899 11 6 -0.000725738 -0.000486748 -0.001153561 12 6 -0.000561741 -0.001514474 -0.000197273 13 6 0.000105051 -0.001899552 0.000018936 14 6 0.000355228 0.000090108 0.001602338 15 6 -0.000206746 0.001172753 0.000741157 16 6 -0.000035719 0.001227646 -0.000596294 17 1 -0.000093427 -0.000045085 -0.000149227 18 1 -0.000034302 -0.000110058 -0.000019310 19 1 0.000130005 -0.000282796 -0.000008451 20 1 0.000102796 -0.000049824 0.000262586 21 1 0.000019543 0.000098157 0.000152053 22 1 -0.000113048 -0.000194063 -0.000091662 23 1 -0.000095076 -0.000179017 -0.000015330 24 1 -0.000097605 -0.000063496 -0.000149381 25 1 0.000431359 0.000183189 0.000288359 26 1 0.000192663 0.000258005 0.000042035 27 1 -0.000042323 -0.000321970 -0.000100096 28 1 -0.000284799 -0.000096967 -0.000356070 29 1 0.000011991 0.000198131 -0.000085642 30 1 -0.000112063 0.000035604 0.000051736 ------------------------------------------------------------------- Cartesian Forces: Max 0.002446984 RMS 0.000738420 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 = 0.000000006 at pt 23 Maximum DWI gradient std dev = 0.004577467 at pt 71 Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17538 NET REACTION COORDINATE UP TO THIS POINT = 8.41664 # 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 -1.915817 -1.385013 -0.102177 2 6 0 -0.842989 -0.719956 -0.949172 3 6 0 -0.507225 0.729220 -0.578387 4 6 0 -1.438003 1.708139 0.003640 5 6 0 -2.774233 1.014429 0.335726 6 6 0 -2.580819 -0.408634 0.888700 7 1 0 -2.692534 -1.806304 -0.770892 8 1 0 -0.989001 2.131439 0.928430 9 1 0 -3.332992 1.622743 1.070427 10 1 0 -3.562387 -0.816419 1.195023 11 6 0 1.333650 -1.586987 0.433710 12 6 0 2.161336 -0.567626 1.255007 13 6 0 2.982247 0.416463 0.399278 14 6 0 2.076785 1.292981 -0.496244 15 6 0 0.820528 0.559521 -0.703588 16 6 0 0.722256 -0.968412 -0.829043 17 1 0 1.978666 -2.437847 0.149027 18 1 0 1.472879 0.011763 1.901922 19 1 0 3.592911 1.060550 1.056540 20 1 0 1.890515 2.277963 -0.025999 21 1 0 2.576483 1.504107 -1.462734 22 1 0 3.691566 -0.148905 -0.232816 23 1 0 2.838505 -1.115637 1.934807 24 1 0 0.537319 -2.004187 1.078723 25 1 0 -1.497107 -2.246278 0.451898 26 1 0 -1.964923 -0.355856 1.807792 27 1 0 -3.400036 0.972804 -0.576134 28 1 0 -1.606681 2.569771 -0.671550 29 1 0 1.149773 -1.415150 -1.737427 30 1 0 -1.132025 -0.806213 -2.018364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520086 0.000000 3 C 2.584741 1.533079 0.000000 4 C 3.131628 2.675358 1.470845 0.000000 5 C 2.585722 2.896335 2.460949 1.541761 0.000000 6 C 1.541876 2.548479 2.783316 2.563218 1.538927 7 H 1.108131 2.152382 3.352837 3.811175 3.031140 8 H 3.779758 3.417186 2.113959 1.111765 2.187708 9 H 3.525618 3.970785 3.391449 2.176306 1.105460 10 H 2.171917 3.464391 3.855904 3.507962 2.170618 11 C 3.299546 2.720637 3.126976 4.327225 4.863299 12 C 4.374157 3.729287 3.487745 4.438498 5.263822 13 C 5.242881 4.212149 3.637315 4.622074 5.787804 14 C 4.823672 3.575212 2.646069 3.574349 4.929720 15 C 3.410350 2.112975 1.344397 2.630676 3.769539 16 C 2.767909 1.589388 2.111021 3.538928 4.184948 17 H 4.042099 3.481225 4.091345 5.374381 5.877340 18 H 4.177399 3.745317 3.253843 3.867092 4.636407 19 H 6.137547 5.183656 4.426497 5.180546 6.407981 20 H 5.283120 4.160746 2.907386 3.377071 4.846364 21 H 5.511704 4.111324 3.300269 4.278782 5.666075 22 H 5.743498 4.626171 4.303530 5.460495 6.594175 23 H 5.179329 4.693325 4.573134 5.476462 6.212655 24 H 2.792093 2.768910 3.362826 4.340399 4.542078 25 H 1.106388 2.172677 3.300748 3.980181 3.503820 26 H 2.170152 2.998692 2.999354 2.791538 2.167867 27 H 2.826100 3.089188 2.903049 2.174036 1.106730 28 H 4.007501 3.388599 2.145952 1.107585 2.190177 29 H 3.474593 2.252941 2.947430 4.413937 5.059511 30 H 2.149677 1.110925 2.195784 3.241002 3.399019 6 7 8 9 10 6 C 0.000000 7 H 2.172604 0.000000 8 H 2.997905 4.614709 0.000000 9 H 2.173772 3.944491 2.402754 0.000000 10 H 1.106164 2.366716 3.922149 2.453092 0.000000 11 C 4.113223 4.208244 4.412046 5.699590 5.014435 12 C 4.758938 5.403577 4.161278 5.917721 5.729442 13 C 5.645177 6.205894 4.357976 6.464348 6.707119 14 C 5.148479 5.694506 3.483066 5.641709 6.253816 15 C 3.878384 4.235948 2.899794 4.639967 4.970703 16 C 3.764877 3.516566 3.952998 5.173694 4.741109 17 H 5.045168 4.802625 5.503898 6.749154 5.867402 18 H 4.199502 5.272568 3.391396 5.136442 5.151650 19 H 6.348355 7.145990 4.707136 6.948696 7.398681 20 H 5.295970 6.183885 3.037107 5.377405 6.387506 21 H 5.982105 6.260990 4.338650 6.430619 7.080554 22 H 6.377152 6.617645 5.334432 7.360815 7.423216 23 H 5.564465 6.195985 5.119190 6.806854 6.450445 24 H 3.507803 3.727222 4.410855 5.304149 4.269885 25 H 2.177651 1.765740 4.432794 4.326936 2.619564 26 H 1.107630 3.046774 2.812888 2.515984 1.771863 27 H 2.173759 2.874358 3.069078 1.771463 2.522831 28 H 3.500603 4.509876 1.770198 2.628972 4.333032 29 H 4.671931 3.981270 4.925388 6.099838 5.582312 30 H 3.272323 2.234179 4.163395 4.503856 4.028974 11 12 13 14 15 11 C 0.000000 12 C 1.548771 0.000000 13 C 2.594777 1.540973 0.000000 14 C 3.116293 2.556539 1.545997 0.000000 15 C 2.482788 2.627608 2.431010 1.469400 0.000000 16 C 1.533291 2.564146 2.921337 2.656954 1.536221 17 H 1.105012 2.180432 3.035932 3.787490 3.324523 18 H 2.175095 1.108226 2.167929 2.785215 2.741219 19 H 3.535764 2.177097 1.104423 2.182613 3.321925 20 H 3.931828 3.132363 2.199527 1.107255 2.134723 21 H 3.833536 3.442462 2.194243 1.108321 2.133523 22 H 2.841145 2.174983 1.105584 2.180814 2.994387 23 H 2.177167 1.104989 2.173900 3.505947 3.720150 24 H 1.106454 2.175365 3.506973 3.965072 3.135193 25 H 2.906575 4.104517 5.211292 5.118401 3.818257 26 H 3.779467 4.168504 5.201430 4.935853 3.860529 27 H 5.475409 6.054326 6.480315 5.486753 4.242666 28 H 5.210162 5.268097 5.180895 3.902415 3.151742 29 H 2.185675 3.270507 3.358314 3.119914 2.253120 30 H 3.563962 4.649528 4.926171 4.125522 2.721457 16 17 18 19 20 16 C 0.000000 17 H 2.166662 0.000000 18 H 2.997057 3.054350 0.000000 19 H 3.989081 3.958300 2.511804 0.000000 20 H 3.542409 4.719880 3.004490 2.356297 0.000000 21 H 3.154849 4.300484 3.842648 2.752564 1.770201 22 H 3.137496 2.884283 3.083098 1.770579 3.029231 23 H 3.484114 2.382556 1.771171 2.465009 4.032364 24 H 2.178670 1.769146 2.370018 4.327787 4.624754 25 H 2.863446 3.494199 4.002766 6.099916 5.672135 26 H 3.814322 4.757949 3.458682 5.784470 5.016392 27 H 4.563505 6.410058 5.550646 7.181548 5.476862 28 H 4.238809 6.213236 4.759187 5.683291 3.568231 29 H 1.098867 2.300366 3.922416 4.461419 4.137241 30 H 2.208881 4.127495 4.777369 5.938422 4.755777 21 22 23 24 25 21 H 0.000000 22 H 2.342767 0.000000 23 H 4.298255 2.522077 0.000000 24 H 4.788039 3.887348 2.611103 0.000000 25 H 5.858783 5.638274 4.719630 2.142524 0.000000 26 H 5.897471 6.016874 4.864804 3.083788 2.372972 27 H 6.065239 7.187971 7.041720 5.206131 3.878206 28 H 4.388675 5.971190 6.335220 5.346147 4.946562 29 H 3.260831 3.213711 4.053002 2.941559 3.534104 30 H 4.404467 5.185293 5.611454 3.716692 2.882580 26 27 28 29 30 26 H 0.000000 27 H 3.083504 0.000000 28 H 3.851594 2.403233 0.000000 29 H 4.836529 5.267988 4.961223 0.000000 30 H 3.941575 3.223167 3.665581 2.378305 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): 1.7083132 0.7200249 0.6203764 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 420.3983700584 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\TS IRC.chk" B after Tr= 0.000016 -0.000257 -0.000032 Rot= 1.000000 0.000084 -0.000022 -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) = 0.172854489148E-01 A.U. after 11 cycles NFock= 10 Conv=0.51D-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=8.07D-03 Max=6.98D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.65D-04 Max=1.28D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.45D-04 Max=2.17D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.12D-05 Max=4.93D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.33D-06 Max=7.96D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.08D-06 Max=1.35D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 88 RMS=2.04D-07 Max=1.76D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 29 RMS=2.90D-08 Max=2.85D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.13D-09 Max=2.76D-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 0.002310449 -0.000115916 0.002257013 2 6 0.000049197 0.000724115 0.000044634 3 6 -0.000328901 0.001025982 -0.000300982 4 6 -0.001874148 0.000800845 -0.002350293 5 6 -0.000834312 -0.000886954 -0.001275257 6 6 0.001622215 0.000439579 0.001252459 7 1 0.000233078 -0.000248247 0.000353261 8 1 -0.000249800 0.000287105 -0.000285847 9 1 -0.000162646 -0.000050829 -0.000213111 10 1 0.000220732 -0.000036050 0.000231443 11 6 -0.000635230 -0.000498023 -0.001134344 12 6 -0.000477963 -0.001494492 -0.000210444 13 6 0.000079701 -0.001767327 0.000029174 14 6 0.000268627 0.000124182 0.001612308 15 6 -0.000210953 0.001090408 0.000715592 16 6 -0.000025075 0.001147290 -0.000564290 17 1 -0.000083594 -0.000043769 -0.000148592 18 1 -0.000027041 -0.000115114 -0.000014069 19 1 0.000119508 -0.000266832 -0.000005878 20 1 0.000084516 -0.000050807 0.000264353 21 1 0.000012568 0.000107905 0.000155850 22 1 -0.000108325 -0.000173742 -0.000089943 23 1 -0.000081008 -0.000176371 -0.000022535 24 1 -0.000087067 -0.000066404 -0.000145084 25 1 0.000405787 0.000180326 0.000275181 26 1 0.000183048 0.000252264 0.000037446 27 1 -0.000039277 -0.000304951 -0.000092364 28 1 -0.000268401 -0.000098676 -0.000344635 29 1 0.000010781 0.000188730 -0.000082156 30 1 -0.000106464 0.000025774 0.000051112 ------------------------------------------------------------------- Cartesian Forces: Max 0.002350293 RMS 0.000705489 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 = 0.000000006 at pt 23 Maximum DWI gradient std dev = 0.004764237 at pt 71 Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17538 NET REACTION COORDINATE UP TO THIS POINT = 8.59202 # 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 -1.908106 -1.385276 -0.094559 2 6 0 -0.842786 -0.717565 -0.949022 3 6 0 -0.508326 0.732555 -0.579465 4 6 0 -1.444277 1.710757 -0.004330 5 6 0 -2.777000 1.011530 0.331448 6 6 0 -2.575385 -0.407076 0.892892 7 1 0 -2.684167 -1.816549 -0.757432 8 1 0 -0.998538 2.143254 0.917633 9 1 0 -3.339554 1.621082 1.062138 10 1 0 -3.553968 -0.817967 1.204393 11 6 0 1.331613 -1.588721 0.429858 12 6 0 2.159833 -0.572717 1.254266 13 6 0 2.982466 0.410603 0.399405 14 6 0 2.077551 1.293457 -0.490712 15 6 0 0.819790 0.563122 -0.701178 16 6 0 0.722176 -0.964603 -0.830925 17 1 0 1.975485 -2.439677 0.142963 18 1 0 1.471908 0.006975 1.901460 19 1 0 3.597813 1.050191 1.056614 20 1 0 1.893557 2.276215 -0.015037 21 1 0 2.576899 1.508735 -1.456478 22 1 0 3.687453 -0.155818 -0.236614 23 1 0 2.835519 -1.122812 1.933788 24 1 0 0.534046 -2.006955 1.072896 25 1 0 -1.480669 -2.239865 0.463511 26 1 0 -1.957190 -0.345698 1.809908 27 1 0 -3.402102 0.960700 -0.580425 28 1 0 -1.617525 2.566431 -0.685932 29 1 0 1.150235 -1.407681 -1.740867 30 1 0 -1.136284 -0.805325 -2.016551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520149 0.000000 3 C 2.584517 1.533389 0.000000 4 C 3.131885 2.674132 1.470940 0.000000 5 C 2.584790 2.893191 2.460584 1.542017 0.000000 6 C 1.541816 2.547734 2.781965 2.563129 1.538931 7 H 1.108001 2.152942 3.356171 3.813971 3.031881 8 H 3.781848 3.419494 2.114635 1.111644 2.187999 9 H 3.524937 3.968360 3.391193 2.176573 1.105409 10 H 2.172090 3.463782 3.855153 3.508027 2.170891 11 C 3.288188 2.718130 3.129286 4.333663 4.863300 12 C 4.362076 3.727086 3.490756 4.448362 5.266284 13 C 5.233248 4.209937 3.639708 4.631356 5.791130 14 C 4.818507 3.575279 2.647499 3.579662 4.931744 15 C 3.406708 2.113230 1.344401 2.632236 3.768858 16 C 2.763618 1.588736 2.111330 3.540386 4.183354 17 H 4.031185 3.478613 4.093198 5.379829 5.876433 18 H 4.164967 3.742728 3.256191 3.878020 4.639751 19 H 6.129587 5.183285 4.431481 5.194672 6.416043 20 H 5.278776 4.162044 2.910413 3.385408 4.851142 21 H 5.508666 4.111954 3.300034 4.280117 5.666404 22 H 5.730796 4.620189 4.302478 5.465593 6.593523 23 H 5.165758 4.690921 4.576038 5.486535 6.214763 24 H 2.777326 2.765202 3.364781 4.346902 4.541368 25 H 1.106556 2.172451 3.296746 3.978394 3.502782 26 H 2.170282 2.998645 2.995152 2.789900 2.167948 27 H 2.823419 3.082618 2.902755 2.174293 1.106729 28 H 4.006264 3.384385 2.145870 1.107599 2.190243 29 H 3.473367 2.252867 2.946233 4.412676 5.056703 30 H 2.150838 1.110613 2.196503 3.236443 3.392051 6 7 8 9 10 6 C 0.000000 7 H 2.173020 0.000000 8 H 2.998540 4.618141 0.000000 9 H 2.173942 3.944321 2.402895 0.000000 10 H 1.106114 2.366955 3.921898 2.452585 0.000000 11 C 4.107958 4.193811 4.426643 5.702842 5.006282 12 C 4.751875 5.390582 4.179130 5.923928 5.719279 13 C 5.639312 6.197516 4.372532 6.470890 6.699430 14 C 5.143539 5.693613 3.488254 5.644795 6.248640 15 C 3.874217 4.236002 2.902359 4.639904 4.966726 16 C 3.762485 3.512034 3.959430 5.173694 4.738083 17 H 5.040266 4.786580 5.517987 6.751613 5.859302 18 H 4.191567 5.260029 3.410969 5.143926 5.140609 19 H 6.344983 7.139484 4.726579 6.960820 7.393228 20 H 5.291108 6.185258 3.041671 5.382839 6.382515 21 H 5.977952 6.262986 4.338522 6.431211 7.076815 22 H 6.368834 6.605059 5.345702 7.363624 7.413037 23 H 5.556404 6.179876 5.138069 6.813241 6.438206 24 H 3.501510 3.707188 4.426867 5.307311 4.259441 25 H 2.177588 1.765872 4.432879 4.326745 2.620929 26 H 1.107633 3.046823 2.812481 2.517601 1.771832 27 H 2.173692 2.873999 3.069158 1.771449 2.524341 28 H 3.500275 4.511468 1.770210 2.629605 4.333277 29 H 4.670989 3.979567 4.928893 6.098233 5.581383 30 H 3.270240 2.236939 4.162034 4.496685 4.027386 11 12 13 14 15 11 C 0.000000 12 C 1.548503 0.000000 13 C 2.592979 1.540919 0.000000 14 C 3.116220 2.556233 1.546160 0.000000 15 C 2.484277 2.628613 2.431401 1.469574 0.000000 16 C 1.533137 2.562899 2.917844 2.655489 1.536329 17 H 1.104991 2.180485 3.033788 3.787908 3.326409 18 H 2.175210 1.108217 2.168149 2.782863 2.740124 19 H 3.534451 2.177311 1.104377 2.182795 3.323324 20 H 3.930832 3.130247 2.199544 1.107219 2.135053 21 H 3.834480 3.443039 2.194238 1.108331 2.133564 22 H 2.836790 2.174890 1.105603 2.180997 2.992688 23 H 2.177294 1.104946 2.174232 3.505862 3.721368 24 H 1.106585 2.175573 3.506129 3.964846 3.135966 25 H 2.886875 4.081413 5.191211 5.104492 3.808589 26 H 3.777018 4.160547 5.192467 4.925324 3.852677 27 H 5.470674 6.054137 6.482699 5.490480 4.242290 28 H 5.216099 5.280819 5.194754 3.913076 3.154994 29 H 2.185800 3.269140 3.353207 3.117523 2.252601 30 H 3.562182 4.649380 4.927416 4.130594 2.725633 16 17 18 19 20 16 C 0.000000 17 H 2.166813 0.000000 18 H 2.995328 3.054833 0.000000 19 H 3.986412 3.955487 2.514266 0.000000 20 H 3.541286 4.719249 3.000033 2.357130 0.000000 21 H 3.154159 4.302309 3.840838 2.751029 1.770236 22 H 3.130527 2.879396 3.083261 1.770574 3.030173 23 H 3.483516 2.383453 1.771129 2.464237 4.029714 24 H 2.178629 1.769116 2.371080 4.328172 4.623571 25 H 2.855588 3.476733 3.979158 6.080067 5.657684 26 H 3.812616 4.757035 3.448401 5.777024 5.003308 27 H 4.558422 6.403459 5.552055 7.189347 5.485822 28 H 4.238328 6.217548 4.773888 5.703964 3.586366 29 H 1.098884 2.301057 3.920621 4.456195 4.135470 30 H 2.210193 4.125252 4.776328 5.941292 4.762550 21 22 23 24 25 21 H 0.000000 22 H 2.343531 0.000000 23 H 4.299515 2.524185 0.000000 24 H 4.788639 3.884005 2.611441 0.000000 25 H 5.848267 5.616307 4.694571 2.117705 0.000000 26 H 5.887797 6.007186 4.856882 3.083702 2.372283 27 H 6.067641 7.185165 7.040611 5.199395 3.876251 28 H 4.393820 5.979575 6.348468 5.351504 4.943727 29 H 3.259100 3.204281 4.052705 2.942122 3.531779 30 H 4.410928 5.182516 5.610810 3.711953 2.885691 26 27 28 29 30 26 H 0.000000 27 H 3.083527 0.000000 28 H 3.850336 2.402960 0.000000 29 H 4.836517 5.261143 4.956506 0.000000 30 H 3.940422 3.211734 3.656621 2.380546 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): 1.7085937 0.7206818 0.6205556 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 420.4566059684 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\TS IRC.chk" B after Tr= 0.000018 -0.000247 -0.000030 Rot= 1.000000 0.000081 -0.000022 -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) = 0.168901344979E-01 A.U. after 11 cycles NFock= 10 Conv=0.54D-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=8.07D-03 Max=6.97D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.64D-04 Max=1.28D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.45D-04 Max=2.16D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.12D-05 Max=4.92D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.32D-06 Max=7.90D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.09D-06 Max=1.35D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=2.04D-07 Max=1.76D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 29 RMS=2.90D-08 Max=2.85D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.12D-09 Max=2.74D-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 0.002178683 -0.000070898 0.002168294 2 6 0.000041002 0.000648235 0.000051477 3 6 -0.000328369 0.000942844 -0.000315869 4 6 -0.001776159 0.000743524 -0.002293149 5 6 -0.000783745 -0.000817176 -0.001219273 6 6 0.001543042 0.000481870 0.001198594 7 1 0.000222063 -0.000229502 0.000340113 8 1 -0.000237392 0.000271973 -0.000281117 9 1 -0.000151636 -0.000045680 -0.000203388 10 1 0.000211118 -0.000025916 0.000222613 11 6 -0.000547955 -0.000508484 -0.001115174 12 6 -0.000398358 -0.001473249 -0.000222950 13 6 0.000056440 -0.001639030 0.000039312 14 6 0.000187480 0.000154723 0.001617427 15 6 -0.000214999 0.001011018 0.000691207 16 6 -0.000015717 0.001069653 -0.000533091 17 1 -0.000074016 -0.000042366 -0.000147898 18 1 -0.000020280 -0.000119758 -0.000009281 19 1 0.000109377 -0.000251065 -0.000003339 20 1 0.000067390 -0.000051739 0.000265050 21 1 0.000005975 0.000116362 0.000159186 22 1 -0.000103427 -0.000154239 -0.000087930 23 1 -0.000067671 -0.000173522 -0.000029256 24 1 -0.000076782 -0.000069218 -0.000140837 25 1 0.000381284 0.000177219 0.000262580 26 1 0.000173339 0.000246196 0.000033121 27 1 -0.000036577 -0.000288107 -0.000084860 28 1 -0.000252593 -0.000100016 -0.000333258 29 1 0.000009520 0.000179632 -0.000078763 30 1 -0.000101039 0.000016715 0.000050461 ------------------------------------------------------------------- Cartesian Forces: Max 0.002293149 RMS 0.000673949 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 = 0.000000006 at pt 23 Maximum DWI gradient std dev = 0.004958817 at pt 71 Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17538 NET REACTION COORDINATE UP TO THIS POINT = 8.76740 # 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 -1.900503 -1.385400 -0.086902 2 6 0 -0.842602 -0.715327 -0.948840 3 6 0 -0.509476 0.735754 -0.580642 4 6 0 -1.450496 1.713297 -0.012462 5 6 0 -2.779719 1.008744 0.327172 6 6 0 -2.569984 -0.405303 0.897085 7 1 0 -2.675861 -1.826499 -0.743887 8 1 0 -1.007993 2.154996 0.906548 9 1 0 -3.345956 1.619559 1.053873 10 1 0 -3.545571 -0.819173 1.213817 11 6 0 1.329787 -1.590571 0.425897 12 6 0 2.158539 -0.577965 1.253447 13 6 0 2.982617 0.404924 0.399575 14 6 0 2.078071 1.294058 -0.484914 15 6 0 0.819005 0.566610 -0.698743 16 6 0 0.722124 -0.960891 -0.832784 17 1 0 1.972561 -2.441534 0.136645 18 1 0 1.471172 0.001778 1.901172 19 1 0 3.602514 1.040011 1.056798 20 1 0 1.896029 2.274370 -0.003545 21 1 0 2.577074 1.513921 -1.449833 22 1 0 3.683358 -0.162238 -0.240496 23 1 0 2.832946 -1.130192 1.932443 24 1 0 0.531057 -2.009969 1.066977 25 1 0 -1.464495 -2.233268 0.475131 26 1 0 -1.949510 -0.335327 1.811948 27 1 0 -3.404153 0.948743 -0.584600 28 1 0 -1.628215 2.562891 -0.700511 29 1 0 1.150665 -1.400250 -1.744328 30 1 0 -1.140515 -0.804769 -2.014682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520226 0.000000 3 C 2.584188 1.533682 0.000000 4 C 3.132087 2.672930 1.471033 0.000000 5 C 2.583874 2.890164 2.460214 1.542264 0.000000 6 C 1.541761 2.547037 2.780535 2.563005 1.538934 7 H 1.107871 2.153496 3.359317 3.816629 3.032583 8 H 3.783903 3.421780 2.115302 1.111524 2.188283 9 H 3.524270 3.966022 3.390924 2.176838 1.105357 10 H 2.172264 3.463222 3.854316 3.508063 2.171164 11 C 3.277168 2.715737 3.131740 4.340239 4.863561 12 C 4.350207 3.725021 3.494000 4.458423 5.268967 13 C 5.223674 4.207789 3.642113 4.640485 5.794338 14 C 4.813206 3.575359 2.648824 3.584656 4.933458 15 C 3.403001 2.113493 1.344403 2.633725 3.768129 16 C 2.759478 1.588125 2.111639 3.541820 4.181850 17 H 4.020698 3.476092 4.095139 5.385366 5.875788 18 H 4.152697 3.740369 3.259001 3.889401 4.643440 19 H 6.121589 5.182939 4.436467 5.208602 6.423879 20 H 5.273947 4.163169 2.913217 3.393245 4.855285 21 H 5.505664 4.112752 3.299671 4.281017 5.666408 22 H 5.718323 4.614323 4.301389 5.470474 6.592785 23 H 5.152516 4.688663 4.579206 5.496904 6.217230 24 H 2.762971 2.761622 3.366950 4.353671 4.541055 25 H 1.106736 2.172231 3.292690 3.976597 3.501764 26 H 2.170412 2.998599 2.990886 2.788252 2.168026 27 H 2.820796 3.076255 2.902505 2.174548 1.106727 28 H 4.004954 3.380173 2.145780 1.107612 2.190311 29 H 3.472305 2.252784 2.944953 4.411301 5.053937 30 H 2.151987 1.110302 2.197247 3.231970 3.385277 6 7 8 9 10 6 C 0.000000 7 H 2.173429 0.000000 8 H 2.999173 4.621474 0.000000 9 H 2.174116 3.944145 2.403012 0.000000 10 H 1.106064 2.367214 3.921658 2.452110 0.000000 11 C 4.103059 4.179626 4.441342 5.706300 4.998499 12 C 4.745074 5.377694 4.197182 5.930295 5.709345 13 C 5.633414 6.189113 4.386883 6.477212 6.691684 14 C 5.138303 5.692522 3.493018 5.647467 6.243139 15 C 3.869952 4.235929 2.904798 4.639748 4.962641 16 C 3.760199 3.507632 3.965770 5.173729 4.735175 17 H 5.035794 4.770894 5.532137 6.754287 5.851678 18 H 4.183879 5.247553 3.431019 5.151684 5.129730 19 H 6.341464 7.132834 4.745792 6.972597 7.387579 20 H 5.285551 6.186065 3.045630 5.387514 6.376754 21 H 5.973579 6.264989 4.337766 6.431329 7.072845 22 H 6.360618 6.592635 5.356684 7.366237 7.402973 23 H 5.548790 6.163970 5.157299 6.819958 6.426401 24 H 3.495750 3.687440 4.443124 5.310826 4.249524 25 H 2.177524 1.766033 4.432988 4.326559 2.622251 26 H 1.107637 3.046879 2.812101 2.519190 1.771801 27 H 2.173630 2.873630 3.069226 1.771433 2.525833 28 H 3.499916 4.512891 1.770223 2.630280 4.333504 29 H 4.670140 3.978048 4.932213 6.096620 5.580582 30 H 3.268232 2.239674 4.160692 4.489695 4.025879 11 12 13 14 15 11 C 0.000000 12 C 1.548237 0.000000 13 C 2.591242 1.540866 0.000000 14 C 3.116181 2.555942 1.546313 0.000000 15 C 2.485788 2.629723 2.431801 1.469745 0.000000 16 C 1.532980 2.561694 2.914444 2.654129 1.536428 17 H 1.104972 2.180533 3.031776 3.788418 3.328287 18 H 2.175316 1.108207 2.168360 2.780597 2.739327 19 H 3.533169 2.177517 1.104332 2.182966 3.324748 20 H 3.929735 3.128059 2.199548 1.107189 2.135351 21 H 3.835617 3.443672 2.194232 1.108338 2.133622 22 H 2.832580 2.174803 1.105623 2.181166 2.990941 23 H 2.177410 1.104905 2.174549 3.505772 3.722664 24 H 1.106729 2.175799 3.505321 3.964620 3.136788 25 H 2.867664 4.058593 5.171321 5.090529 3.798903 26 H 3.774992 4.152934 5.183497 4.914456 3.844702 27 H 5.466206 6.054155 6.484995 5.493993 4.241948 28 H 5.222051 5.293621 5.208337 3.923388 3.158168 29 H 2.185905 3.267815 3.348287 3.115365 2.252062 30 H 3.560380 4.649286 4.928713 4.135766 2.729853 16 17 18 19 20 16 C 0.000000 17 H 2.166954 0.000000 18 H 2.993713 3.055277 0.000000 19 H 3.983814 3.952794 2.516647 0.000000 20 H 3.540141 4.718608 2.995518 2.357978 0.000000 21 H 3.153773 4.304413 3.839119 2.749421 1.770269 22 H 3.123709 2.874761 3.083409 1.770567 3.031130 23 H 3.482917 2.384275 1.771090 2.463487 4.027022 24 H 2.178569 1.769096 2.372092 4.328547 4.622199 25 H 2.847962 3.459956 3.955650 6.060302 5.642787 26 H 3.810980 4.756615 3.438410 5.769469 4.989459 27 H 4.553511 6.397126 5.553791 7.196936 5.494255 28 H 4.237762 6.221791 4.788972 5.724318 3.604067 29 H 1.098907 2.301705 3.918938 4.451151 4.133851 30 H 2.211489 4.122919 4.775494 5.944201 4.769315 21 22 23 24 25 21 H 0.000000 22 H 2.344327 0.000000 23 H 4.300767 2.526223 0.000000 24 H 4.789397 3.880799 2.611844 0.000000 25 H 5.837910 5.594790 4.669960 2.093412 0.000000 26 H 5.877831 5.997640 4.849557 3.084253 2.371603 27 H 6.069854 7.182305 7.039806 5.193030 3.874339 28 H 4.398440 5.987549 6.361859 5.357006 4.940858 29 H 3.257878 3.195109 4.052363 2.942636 3.529727 30 H 4.417675 5.179801 5.610177 3.707194 2.888727 26 27 28 29 30 26 H 0.000000 27 H 3.083547 0.000000 28 H 3.849071 2.402678 0.000000 29 H 4.836553 5.254437 4.951587 0.000000 30 H 3.939282 3.200624 3.647742 2.382687 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): 1.7088441 0.7213311 0.6207203 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 420.5131702222 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\TS IRC.chk" B after Tr= 0.000020 -0.000237 -0.000028 Rot= 1.000000 0.000077 -0.000023 -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) = 0.165123477015E-01 A.U. after 11 cycles NFock= 10 Conv=0.50D-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=8.07D-03 Max=6.97D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.63D-04 Max=1.27D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.45D-04 Max=2.15D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.12D-05 Max=4.91D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.32D-06 Max=7.85D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.09D-06 Max=1.35D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=2.04D-07 Max=1.76D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 29 RMS=2.90D-08 Max=2.85D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.12D-09 Max=2.74D-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 0.002051665 -0.000030233 0.002081979 2 6 0.000033275 0.000576598 0.000058289 3 6 -0.000327170 0.000863791 -0.000328170 4 6 -0.001681052 0.000689808 -0.002234983 5 6 -0.000735326 -0.000749086 -0.001164012 6 6 0.001464075 0.000519726 0.001144379 7 1 0.000211332 -0.000211955 0.000327265 8 1 -0.000225261 0.000257476 -0.000276206 9 1 -0.000140984 -0.000040627 -0.000193684 10 1 0.000201385 -0.000016441 0.000213496 11 6 -0.000464146 -0.000517865 -0.001096083 12 6 -0.000323105 -0.001450600 -0.000234739 13 6 0.000035335 -0.001515081 0.000049340 14 6 0.000112049 0.000181700 0.001617758 15 6 -0.000218692 0.000934840 0.000667795 16 6 -0.000007475 0.000994968 -0.000502855 17 1 -0.000064729 -0.000040873 -0.000147129 18 1 -0.000014015 -0.000123959 -0.000004961 19 1 0.000099652 -0.000235565 -0.000000843 20 1 0.000051460 -0.000052630 0.000264708 21 1 -0.000000216 0.000123540 0.000162055 22 1 -0.000098390 -0.000135619 -0.000085634 23 1 -0.000055106 -0.000170455 -0.000035482 24 1 -0.000066771 -0.000071891 -0.000136647 25 1 0.000357783 0.000173863 0.000250511 26 1 0.000163589 0.000239836 0.000029084 27 1 -0.000034204 -0.000271514 -0.000077618 28 1 -0.000237390 -0.000101011 -0.000321941 29 1 0.000008226 0.000170852 -0.000075468 30 1 -0.000095793 0.000008406 0.000049797 ------------------------------------------------------------------- Cartesian Forces: Max 0.002234983 RMS 0.000643798 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 = 0.000000006 at pt 23 Maximum DWI gradient std dev = 0.005160107 at pt 71 Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17538 NET REACTION COORDINATE UP TO THIS POINT = 8.94278 # 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 -1.893015 -1.385387 -0.079211 2 6 0 -0.842440 -0.713248 -0.948625 3 6 0 -0.510674 0.738812 -0.581914 4 6 0 -1.456652 1.715759 -0.020751 5 6 0 -2.782387 1.006083 0.322902 6 6 0 -2.564627 -0.403314 0.901269 7 1 0 -2.667625 -1.836155 -0.730267 8 1 0 -1.017351 2.166661 0.895179 9 1 0 -3.352182 1.618184 1.045650 10 1 0 -3.537217 -0.820030 1.223269 11 6 0 1.328185 -1.592540 0.421823 12 6 0 2.157459 -0.583367 1.252547 13 6 0 2.982700 0.399437 0.399793 14 6 0 2.078342 1.294779 -0.478854 15 6 0 0.818173 0.569979 -0.696281 16 6 0 0.722099 -0.957281 -0.834618 17 1 0 1.969912 -2.443414 0.130069 18 1 0 1.470671 -0.003836 1.901056 19 1 0 3.607002 1.030034 1.057098 20 1 0 1.897926 2.272426 0.008457 21 1 0 2.577005 1.519651 -1.442800 22 1 0 3.679299 -0.168143 -0.244451 23 1 0 2.830796 -1.137772 1.930769 24 1 0 0.528372 -2.013239 1.060969 25 1 0 -1.448599 -2.226495 0.486756 26 1 0 -1.941907 -0.324758 1.813912 27 1 0 -3.406196 0.936961 -0.588648 28 1 0 -1.638740 2.559153 -0.715276 29 1 0 1.151059 -1.392862 -1.747810 30 1 0 -1.144716 -0.804543 -2.012758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520315 0.000000 3 C 2.583756 1.533957 0.000000 4 C 3.132241 2.671757 1.471123 0.000000 5 C 2.582984 2.887261 2.459838 1.542501 0.000000 6 C 1.541710 2.546389 2.779030 2.562850 1.538937 7 H 1.107740 2.154043 3.362276 3.819158 3.033258 8 H 3.785930 3.424045 2.115958 1.111407 2.188559 9 H 3.523623 3.963776 3.390639 2.177101 1.105305 10 H 2.172437 3.462709 3.853393 3.508072 2.171432 11 C 3.266508 2.713466 3.134341 4.346956 4.864095 12 C 4.338566 3.723093 3.497476 4.468677 5.271875 13 C 5.214176 4.205710 3.644528 4.649452 5.797426 14 C 4.807773 3.575448 2.650043 3.589326 4.934860 15 C 3.399231 2.113761 1.344402 2.635143 3.767353 16 C 2.755492 1.587556 2.111947 3.543230 4.180439 17 H 4.010664 3.473670 4.097169 5.390994 5.875420 18 H 4.140595 3.738240 3.262268 3.901227 4.647473 19 H 6.113562 5.182614 4.441444 5.222314 6.431477 20 H 5.268635 4.164117 2.915796 3.400577 4.858789 21 H 5.502700 4.113716 3.299182 4.281480 5.666087 22 H 5.706109 4.608593 4.300270 5.475137 6.591971 23 H 5.139623 4.686555 4.582637 5.507566 6.220062 24 H 2.749059 2.758183 3.369342 4.360719 4.541164 25 H 1.106927 2.172018 3.288586 3.974795 3.500771 26 H 2.170539 2.998560 2.986568 2.786606 2.168099 27 H 2.818251 3.070117 2.902302 2.174800 1.106725 28 H 4.003577 3.375967 2.145684 1.107625 2.190381 29 H 3.471407 2.252690 2.943587 4.409809 5.051216 30 H 2.153122 1.109993 2.198014 3.227587 3.378704 6 7 8 9 10 6 C 0.000000 7 H 2.173833 0.000000 8 H 2.999812 4.624718 0.000000 9 H 2.174292 3.943978 2.403103 0.000000 10 H 1.106014 2.367488 3.921440 2.451668 0.000000 11 C 4.098550 4.165713 4.456142 5.709969 4.991115 12 C 4.738557 5.364930 4.215423 5.936816 5.699668 13 C 5.627497 6.180702 4.401011 6.483302 6.683901 14 C 5.132780 5.691236 3.497351 5.649717 6.237319 15 C 3.865592 4.235732 2.907109 4.639495 4.958449 16 C 3.758025 3.503362 3.972015 5.173799 4.732390 17 H 5.031780 4.755597 5.546344 6.757186 5.844565 18 H 4.176457 5.235146 3.451536 5.159708 5.119035 19 H 6.337805 7.126055 4.764743 6.984003 7.381749 20 H 5.279307 6.186309 3.048984 5.391423 6.370231 21 H 5.968990 6.267000 4.336377 6.430969 7.068646 22 H 6.352527 6.580406 5.367364 7.368654 7.393056 23 H 5.541651 6.148292 5.176868 6.827002 6.415069 24 H 3.490560 3.668009 4.459632 5.314713 4.240178 25 H 2.177459 1.766221 4.433126 4.326378 2.623532 26 H 1.107641 3.046939 2.811769 2.520740 1.771770 27 H 2.173575 2.873276 3.069281 1.771415 2.527296 28 H 3.499528 4.514152 1.770237 2.631001 4.333711 29 H 4.669384 3.976714 4.935342 6.094998 5.579909 30 H 3.266295 2.242378 4.159372 4.482898 4.024447 11 12 13 14 15 11 C 0.000000 12 C 1.547975 0.000000 13 C 2.589571 1.540816 0.000000 14 C 3.116178 2.555668 1.546454 0.000000 15 C 2.487319 2.630936 2.432209 1.469910 0.000000 16 C 1.532820 2.560533 2.911145 2.652874 1.536520 17 H 1.104954 2.180574 3.029899 3.789015 3.330150 18 H 2.175411 1.108196 2.168560 2.778423 2.738828 19 H 3.531922 2.177714 1.104290 2.183125 3.326192 20 H 3.928542 3.125807 2.199538 1.107166 2.135614 21 H 3.836940 3.444358 2.194223 1.108343 2.133696 22 H 2.828527 2.174721 1.105644 2.181319 2.989151 23 H 2.177515 1.104867 2.174850 3.505677 3.724038 24 H 1.106885 2.176042 3.504552 3.964397 3.137663 25 H 2.848972 4.036082 5.151649 5.076523 3.789208 26 H 3.773418 4.145698 5.174548 4.903272 3.836621 27 H 5.462032 6.054392 6.487213 5.497295 4.241645 28 H 5.228020 5.306495 5.221633 3.933349 3.161264 29 H 2.185990 3.266537 3.343567 3.113442 2.251505 30 H 3.558562 4.649247 4.930064 4.141029 2.734110 16 17 18 19 20 16 C 0.000000 17 H 2.167083 0.000000 18 H 2.992212 3.055680 0.000000 19 H 3.981290 3.950226 2.518940 0.000000 20 H 3.538977 4.717958 2.990961 2.358839 0.000000 21 H 3.153689 4.306781 3.837494 2.747746 1.770301 22 H 3.117061 2.870388 3.083543 1.770561 3.032100 23 H 3.482319 2.385024 1.771054 2.462759 4.024299 24 H 2.178492 1.769085 2.373052 4.328913 4.620648 25 H 2.840574 3.443907 3.932251 6.040643 5.627458 26 H 3.809426 4.756718 3.428743 5.761824 4.974872 27 H 4.548788 6.391090 5.555858 7.204310 5.502156 28 H 4.237111 6.225966 4.804429 5.744329 3.621327 29 H 1.098934 2.302305 3.917368 4.446300 4.132387 30 H 2.212768 4.120500 4.774864 5.947143 4.776057 21 22 23 24 25 21 H 0.000000 22 H 2.345153 0.000000 23 H 4.302008 2.528185 0.000000 24 H 4.790310 3.877737 2.612307 0.000000 25 H 5.827717 5.573761 4.645827 2.069689 0.000000 26 H 5.867588 5.988268 4.842865 3.085478 2.370928 27 H 6.071886 7.179413 7.039322 5.187075 3.872484 28 H 4.402540 5.995111 6.375387 5.362666 4.937961 29 H 3.257159 3.186224 4.051978 2.943101 3.527952 30 H 4.424696 5.177165 5.609558 3.702427 2.891688 26 27 28 29 30 26 H 0.000000 27 H 3.083565 0.000000 28 H 3.847810 2.402383 0.000000 29 H 4.836646 5.247886 4.946466 0.000000 30 H 3.938161 3.189861 3.638951 2.384722 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): 1.7090630 0.7219703 0.6208690 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 420.5678028181 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\TS IRC.chk" B after Tr= 0.000022 -0.000227 -0.000026 Rot= 1.000000 0.000074 -0.000023 -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) = 0.161513220469E-01 A.U. after 11 cycles NFock= 10 Conv=0.49D-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=8.07D-03 Max=6.97D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.62D-04 Max=1.27D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.45D-04 Max=2.14D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.11D-05 Max=4.90D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.31D-06 Max=7.79D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.09D-06 Max=1.35D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=2.04D-07 Max=1.76D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 29 RMS=2.90D-08 Max=2.85D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.12D-09 Max=2.74D-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 0.001929327 0.000006407 0.001998037 2 6 0.000026068 0.000509233 0.000065157 3 6 -0.000325234 0.000788847 -0.000337921 4 6 -0.001589031 0.000639398 -0.002175833 5 6 -0.000689229 -0.000683029 -0.001109675 6 6 0.001385545 0.000553151 0.001090213 7 1 0.000200875 -0.000195505 0.000314692 8 1 -0.000213445 0.000243575 -0.000271105 9 1 -0.000130740 -0.000035685 -0.000184074 10 1 0.000191573 -0.000007654 0.000204183 11 6 -0.000383997 -0.000525952 -0.001077046 12 6 -0.000252321 -0.001426408 -0.000245761 13 6 0.000016423 -0.001395850 0.000059212 14 6 0.000042503 0.000205102 0.001613364 15 6 -0.000221879 0.000862072 0.000645209 16 6 -0.000000229 0.000923419 -0.000473654 17 1 -0.000055765 -0.000039282 -0.000146264 18 1 -0.000008236 -0.000127685 -0.000001123 19 1 0.000090368 -0.000220395 0.000001601 20 1 0.000036753 -0.000053484 0.000263360 21 1 -0.000005992 0.000129462 0.000164449 22 1 -0.000093254 -0.000117935 -0.000083070 23 1 -0.000043344 -0.000167155 -0.000041199 24 1 -0.000057047 -0.000074381 -0.000132516 25 1 0.000335219 0.000170243 0.000238921 26 1 0.000153851 0.000233221 0.000025348 27 1 -0.000032136 -0.000255274 -0.000070694 28 1 -0.000222802 -0.000101686 -0.000310677 29 1 0.000006905 0.000162398 -0.000072273 30 1 -0.000090729 0.000000829 0.000049138 ------------------------------------------------------------------- Cartesian Forces: Max 0.002175833 RMS 0.000615012 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 = 0.000000006 at pt 23 Maximum DWI gradient std dev = 0.005367168 at pt 71 Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17538 NET REACTION COORDINATE UP TO THIS POINT = 9.11816 # 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 -1.885653 -1.385238 -0.071490 2 6 0 -0.842299 -0.711329 -0.948373 3 6 0 -0.511920 0.741725 -0.583278 4 6 0 -1.462739 1.718143 -0.029190 5 6 0 -2.785003 1.003554 0.318646 6 6 0 -2.559330 -0.401111 0.905436 7 1 0 -2.659473 -1.845517 -0.716581 8 1 0 -1.026600 2.178243 0.883532 9 1 0 -3.358224 1.616968 1.037483 10 1 0 -3.528931 -0.820534 1.232724 11 6 0 1.326815 -1.594629 0.417636 12 6 0 2.156600 -0.588922 1.251564 13 6 0 2.982718 0.394154 0.400059 14 6 0 2.078363 1.295618 -0.472537 15 6 0 0.817291 0.573226 -0.693792 16 6 0 0.722100 -0.953779 -0.836424 17 1 0 1.967556 -2.445311 0.123227 18 1 0 1.470405 -0.009868 1.901108 19 1 0 3.611267 1.020285 1.057520 20 1 0 1.899248 2.270383 0.020950 21 1 0 2.576691 1.525908 -1.435382 22 1 0 3.675292 -0.173518 -0.248465 23 1 0 2.829078 -1.145546 1.928763 24 1 0 0.526009 -2.016775 1.054873 25 1 0 -1.432999 -2.219554 0.498383 26 1 0 -1.934405 -0.314006 1.815800 27 1 0 -3.408238 0.925376 -0.592562 28 1 0 -1.649090 2.555221 -0.730215 29 1 0 1.151412 -1.385521 -1.751311 30 1 0 -1.148882 -0.804646 -2.010777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520416 0.000000 3 C 2.583224 1.534214 0.000000 4 C 3.132351 2.670614 1.471212 0.000000 5 C 2.582124 2.884486 2.459457 1.542728 0.000000 6 C 1.541665 2.545789 2.777451 2.562670 1.538940 7 H 1.107609 2.154584 3.365052 3.821564 3.033918 8 H 3.787933 3.426292 2.116604 1.111292 2.188829 9 H 3.523000 3.961625 3.390335 2.177359 1.105254 10 H 2.172608 3.462239 3.852385 3.508056 2.171696 11 C 3.256231 2.711320 3.137089 4.353817 4.864916 12 C 4.327170 3.721304 3.501180 4.479117 5.275013 13 C 5.204769 4.203702 3.646950 4.658249 5.800396 14 C 4.802213 3.575545 2.651155 3.593673 4.935950 15 C 3.395401 2.114032 1.344398 2.636488 3.766528 16 C 2.751664 1.587028 2.112255 3.544618 4.179128 17 H 4.001111 3.471355 4.099286 5.396712 5.875345 18 H 4.128669 3.736334 3.265988 3.913490 4.651850 19 H 6.105517 5.182311 4.446401 5.235788 6.438826 20 H 5.262849 4.164886 2.918152 3.407409 4.861654 21 H 5.499771 4.114839 3.298566 4.281509 5.665441 22 H 5.694181 4.603015 4.299129 5.479583 6.591095 23 H 5.127099 4.684598 4.586328 5.518512 6.223264 24 H 2.735625 2.754896 3.371967 4.368057 4.541720 25 H 1.107128 2.171813 3.284441 3.972994 3.499807 26 H 2.170663 2.998535 2.982215 2.784975 2.168167 27 H 2.815799 3.064221 2.902150 2.175048 1.106722 28 H 4.002137 3.371774 2.145581 1.107639 2.190452 29 H 3.470672 2.252583 2.942134 4.408199 5.048541 30 H 2.154241 1.109686 2.198803 3.223299 3.372341 6 7 8 9 10 6 C 0.000000 7 H 2.174230 0.000000 8 H 3.000468 4.627881 0.000000 9 H 2.174468 3.943831 2.403165 0.000000 10 H 1.105965 2.367770 3.921257 2.451261 0.000000 11 C 4.094455 4.152095 4.471039 5.713857 4.984161 12 C 4.732344 5.352307 4.233842 5.943490 5.690278 13 C 5.621579 6.172303 4.414901 6.489155 6.676104 14 C 5.126978 5.689761 3.501250 5.651540 6.231192 15 C 3.861144 4.235413 2.909290 4.639142 4.954157 16 C 3.755969 3.499228 3.978161 5.173907 4.729735 17 H 5.028250 4.740720 5.560602 6.760319 5.838000 18 H 4.169316 5.222815 3.472510 5.167989 5.108549 19 H 6.334017 7.119160 4.783404 6.995016 7.375753 20 H 5.272392 6.185994 3.051741 5.394562 6.362962 21 H 5.964188 6.269018 4.334352 6.430130 7.064219 22 H 6.344589 6.568407 5.377731 7.370879 7.383318 23 H 5.535009 6.132862 5.196762 6.834367 6.404247 24 H 3.485975 3.648928 4.476397 5.318991 4.231449 25 H 2.177395 1.766431 4.433297 4.326203 2.624775 26 H 1.107646 3.046999 2.811501 2.522241 1.771739 27 H 2.173525 2.872957 3.069320 1.771397 2.528723 28 H 3.499113 4.515258 1.770250 2.631770 4.333896 29 H 4.668724 3.975564 4.938275 6.093369 5.579363 30 H 3.264430 2.245048 4.158077 4.476303 4.023081 11 12 13 14 15 11 C 0.000000 12 C 1.547716 0.000000 13 C 2.587968 1.540768 0.000000 14 C 3.116209 2.555413 1.546583 0.000000 15 C 2.488872 2.632251 2.432622 1.470070 0.000000 16 C 1.532657 2.559415 2.907956 2.651726 1.536603 17 H 1.104937 2.180611 3.028160 3.789692 3.331996 18 H 2.175494 1.108186 2.168748 2.776346 2.738624 19 H 3.530714 2.177901 1.104250 2.183272 3.327650 20 H 3.927258 3.123502 2.199515 1.107148 2.135844 21 H 3.838439 3.445091 2.194212 1.108347 2.133787 22 H 2.824640 2.174643 1.105665 2.181456 2.987325 23 H 2.177607 1.104832 2.175135 3.505580 3.725487 24 H 1.107054 2.176299 3.503823 3.964181 3.138595 25 H 2.830835 4.013909 5.132221 5.062488 3.779511 26 H 3.772323 4.138873 5.165647 4.891798 3.828454 27 H 5.458174 6.054860 6.489361 5.500389 4.241386 28 H 5.234008 5.319432 5.234632 3.942956 3.164280 29 H 2.186052 3.265307 3.339059 3.111753 2.250928 30 H 3.556732 4.649260 4.931467 4.146372 2.738397 16 17 18 19 20 16 C 0.000000 17 H 2.167201 0.000000 18 H 2.990822 3.056044 0.000000 19 H 3.978849 3.947790 2.521140 0.000000 20 H 3.537794 4.717298 2.986376 2.359711 0.000000 21 H 3.153903 4.309395 3.835966 2.746008 1.770331 22 H 3.110603 2.866281 3.083663 1.770554 3.033079 23 H 3.481722 2.385701 1.771023 2.462053 4.021555 24 H 2.178398 1.769085 2.373958 4.329267 4.618929 25 H 2.833434 3.428627 3.908978 6.021114 5.611715 26 H 3.807968 4.757369 3.419431 5.754112 4.959581 27 H 4.544270 6.385378 5.558258 7.211465 5.509523 28 H 4.236379 6.230074 4.820248 5.763973 3.638143 29 H 1.098967 2.302855 3.915909 4.441657 4.131077 30 H 2.214027 4.118002 4.774430 5.950112 4.782761 21 22 23 24 25 21 H 0.000000 22 H 2.346006 0.000000 23 H 4.303235 2.530067 0.000000 24 H 4.791374 3.874825 2.612824 0.000000 25 H 5.817692 5.553259 4.622205 2.046586 0.000000 26 H 5.857085 5.979100 4.836837 3.087405 2.370256 27 H 6.073743 7.176516 7.039170 5.181564 3.870700 28 H 4.406129 6.002262 6.389040 5.368496 4.935041 29 H 3.256938 3.177652 4.051555 2.943515 3.526459 30 H 4.431980 5.174623 5.608953 3.697665 2.894576 26 27 28 29 30 26 H 0.000000 27 H 3.083579 0.000000 28 H 3.846565 2.402071 0.000000 29 H 4.836806 5.241504 4.941144 0.000000 30 H 3.937062 3.179465 3.630255 2.386649 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): 1.7092497 0.7225970 0.6210007 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 420.6202431403 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\TS IRC.chk" B after Tr= 0.000024 -0.000216 -0.000024 Rot= 1.000000 0.000070 -0.000024 -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) = 0.158063134147E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-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=8.06D-03 Max=6.97D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.61D-04 Max=1.27D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.45D-04 Max=2.13D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.11D-05 Max=4.89D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.30D-06 Max=7.73D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.09D-06 Max=1.35D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=2.04D-07 Max=1.77D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 29 RMS=2.90D-08 Max=2.85D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.11D-09 Max=2.74D-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 0.001811559 0.000039311 0.001916370 2 6 0.000019410 0.000446149 0.000072126 3 6 -0.000322505 0.000718040 -0.000345160 4 6 -0.001500261 0.000592039 -0.002115713 5 6 -0.000645568 -0.000619331 -0.001056515 6 6 0.001307731 0.000582160 0.001036471 7 1 0.000190673 -0.000180056 0.000302359 8 1 -0.000201986 0.000230237 -0.000265800 9 1 -0.000120946 -0.000030878 -0.000174622 10 1 0.000181733 0.000000435 0.000194763 11 6 -0.000307672 -0.000532554 -0.001057987 12 6 -0.000186072 -0.001400545 -0.000255953 13 6 -0.000000282 -0.001281648 0.000068856 14 6 -0.000021064 0.000224954 0.001604338 15 6 -0.000224452 0.000792849 0.000623345 16 6 0.000006098 0.000855123 -0.000445500 17 1 -0.000047147 -0.000037589 -0.000145288 18 1 -0.000002931 -0.000130910 0.000002232 19 1 0.000081555 -0.000205616 0.000003975 20 1 0.000023284 -0.000054302 0.000261047 21 1 -0.000011347 0.000134157 0.000166357 22 1 -0.000088062 -0.000101231 -0.000080263 23 1 -0.000032406 -0.000163612 -0.000046402 24 1 -0.000047621 -0.000076654 -0.000128442 25 1 0.000313533 0.000166350 0.000227758 26 1 0.000144193 0.000226383 0.000021911 27 1 -0.000030338 -0.000239451 -0.000064111 28 1 -0.000208836 -0.000102057 -0.000299468 29 1 0.000005570 0.000154274 -0.000069173 30 1 -0.000085844 -0.000006029 0.000048488 ------------------------------------------------------------------- Cartesian Forces: Max 0.002115713 RMS 0.000587549 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 23 Maximum DWI gradient std dev = 0.005579600 at pt 71 Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17538 NET REACTION COORDINATE UP TO THIS POINT = 9.29354 # 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 -1.878425 -1.384957 -0.063743 2 6 0 -0.842179 -0.709573 -0.948081 3 6 0 -0.513211 0.744491 -0.584730 4 6 0 -1.468750 1.720449 -0.037770 5 6 0 -2.787567 1.001165 0.314407 6 6 0 -2.554106 -0.398696 0.909579 7 1 0 -2.651415 -1.854582 -0.702841 8 1 0 -1.035729 2.189736 0.871615 9 1 0 -3.364073 1.615920 1.029385 10 1 0 -3.520733 -0.820683 1.242158 11 6 0 1.325688 -1.596839 0.413333 12 6 0 2.155965 -0.594624 1.250495 13 6 0 2.982673 0.389084 0.400379 14 6 0 2.078135 1.296569 -0.465973 15 6 0 0.816360 0.576344 -0.691276 16 6 0 0.722125 -0.950388 -0.838201 17 1 0 1.965506 -2.447219 0.116115 18 1 0 1.470371 -0.016319 1.901322 19 1 0 3.615302 1.010783 1.058070 20 1 0 1.899995 2.268238 0.033907 21 1 0 2.576130 1.532669 -1.427584 22 1 0 3.671353 -0.178348 -0.252525 23 1 0 2.827797 -1.153503 1.926424 24 1 0 0.523986 -2.020584 1.048693 25 1 0 -1.417715 -2.212460 0.510006 26 1 0 -1.927026 -0.303086 1.817611 27 1 0 -3.410285 0.914012 -0.596335 28 1 0 -1.659257 2.551099 -0.745315 29 1 0 1.151719 -1.378232 -1.754832 30 1 0 -1.153010 -0.805074 -2.008736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520527 0.000000 3 C 2.582593 1.534453 0.000000 4 C 3.132420 2.669506 1.471297 0.000000 5 C 2.581301 2.881846 2.459070 1.542945 0.000000 6 C 1.541626 2.545238 2.775804 2.562468 1.538942 7 H 1.107478 2.155115 3.367647 3.823854 3.034571 8 H 3.789916 3.428520 2.117239 1.111179 2.189091 9 H 3.522406 3.959576 3.390010 2.177613 1.105204 10 H 2.172776 3.461812 3.851295 3.508019 2.171954 11 C 3.246358 2.709306 3.139986 4.360823 4.866034 12 C 4.316034 3.719653 3.505108 4.489738 5.278382 13 C 5.195470 4.201772 3.649378 4.666870 5.803250 14 C 4.796534 3.575649 2.652163 3.597697 4.936731 15 C 3.391514 2.114305 1.344390 2.637759 3.765656 16 C 2.747999 1.586541 2.112562 3.545982 4.177919 17 H 3.992062 3.469153 4.101492 5.402522 5.875575 18 H 4.116927 3.734647 3.270151 3.926178 4.656566 19 H 6.097465 5.182027 4.451329 5.249007 6.445919 20 H 5.256599 4.165474 2.920288 3.413745 4.863887 21 H 5.496878 4.116115 3.297826 4.281109 5.664475 22 H 5.682569 4.597605 4.297973 5.483813 6.590168 23 H 5.114964 4.682796 4.590274 5.529735 6.226838 24 H 2.722704 2.751774 3.374832 4.375697 4.542745 25 H 1.107340 2.171618 3.280264 3.971200 3.498876 26 H 2.170783 2.998529 2.977841 2.783370 2.168230 27 H 2.813451 3.058582 2.902053 2.175292 1.106718 28 H 4.000639 3.367597 2.145470 1.107652 2.190523 29 H 3.470101 2.252461 2.940592 4.406470 5.045915 30 H 2.155340 1.109381 2.199611 3.219110 3.366196 6 7 8 9 10 6 C 0.000000 7 H 2.174620 0.000000 8 H 3.001148 4.630968 0.000000 9 H 2.174644 3.943713 2.403194 0.000000 10 H 1.105916 2.368054 3.921118 2.450887 0.000000 11 C 4.090796 4.138796 4.486030 5.717972 4.977667 12 C 4.726455 5.339843 4.252425 5.950312 5.681203 13 C 5.615675 6.163934 4.428539 6.494764 6.668314 14 C 5.120910 5.688102 3.504716 5.652938 6.224772 15 C 3.856615 4.234974 2.911339 4.638687 4.949770 16 C 3.754036 3.495234 3.984206 5.174053 4.727215 17 H 5.025229 4.726296 5.574902 6.763695 5.832016 18 H 4.162473 5.210566 3.493924 5.176517 5.098295 19 H 6.330109 7.112164 4.801748 7.005619 7.369610 20 H 5.264822 6.185125 3.053914 5.396935 6.354966 21 H 5.959179 6.271040 4.331694 6.428813 7.059569 22 H 6.336827 6.556672 5.387776 7.372918 7.373789 23 H 5.528886 6.117705 5.216963 6.842049 6.393967 24 H 3.482028 3.630235 4.493424 5.323677 4.223380 25 H 2.177333 1.766661 4.433509 4.326032 2.625980 26 H 1.107652 3.047058 2.811313 2.523685 1.771709 27 H 2.173482 2.872688 3.069343 1.771377 2.530103 28 H 3.498673 4.516215 1.770264 2.632588 4.334057 29 H 4.668159 3.974597 4.941006 6.091731 5.578944 30 H 3.262633 2.247675 4.156810 4.469921 4.021774 11 12 13 14 15 11 C 0.000000 12 C 1.547461 0.000000 13 C 2.586438 1.540722 0.000000 14 C 3.116274 2.555177 1.546701 0.000000 15 C 2.490443 2.633663 2.433041 1.470224 0.000000 16 C 1.532491 2.558343 2.904883 2.650685 1.536678 17 H 1.104921 2.180642 3.026557 3.790443 3.333819 18 H 2.175566 1.108175 2.168926 2.774371 2.738712 19 H 3.529549 2.178078 1.104213 2.183406 3.329118 20 H 3.925890 3.121151 2.199480 1.107138 2.136038 21 H 3.840105 3.445870 2.194199 1.108349 2.133892 22 H 2.820927 2.174570 1.105687 2.181578 2.985473 23 H 2.177687 1.104801 2.175403 3.505483 3.727010 24 H 1.107234 2.176566 3.503135 3.963974 3.139588 25 H 2.813290 3.992106 5.113069 5.048444 3.769828 26 H 3.771730 4.132486 5.156820 4.880058 3.820220 27 H 5.454654 6.055568 6.491448 5.503281 4.241175 28 H 5.240015 5.332424 5.247327 3.952212 3.167216 29 H 2.186091 3.264129 3.334776 3.110299 2.250330 30 H 3.554893 4.649322 4.932923 4.151785 2.742707 16 17 18 19 20 16 C 0.000000 17 H 2.167307 0.000000 18 H 2.989539 3.056370 0.000000 19 H 3.976495 3.945489 2.523240 0.000000 20 H 3.536595 4.716628 2.981780 2.360589 0.000000 21 H 3.154406 4.312235 3.834538 2.744216 1.770360 22 H 3.104353 2.862444 3.083769 1.770546 3.034062 23 H 3.481129 2.386307 1.770995 2.461370 4.018800 24 H 2.178290 1.769095 2.374805 4.329609 4.617054 25 H 2.826554 3.414155 3.885851 6.001745 5.595581 26 H 3.806618 4.758593 3.410506 5.746352 4.943622 27 H 4.539967 6.380015 5.560990 7.218400 5.516358 28 H 4.235566 6.234112 4.836413 5.783230 3.654514 29 H 1.099006 2.303351 3.914563 4.437235 4.129920 30 H 2.215266 4.115432 4.774183 5.953104 4.789413 21 22 23 24 25 21 H 0.000000 22 H 2.346882 0.000000 23 H 4.304443 2.531865 0.000000 24 H 4.792582 3.872070 2.613385 0.000000 25 H 5.807843 5.533325 4.599131 2.024156 0.000000 26 H 5.846341 5.970166 4.831500 3.090064 2.369586 27 H 6.075432 7.173636 7.039361 5.176530 3.868999 28 H 4.409217 6.009004 6.402806 5.374504 4.932105 29 H 3.257204 3.169417 4.051096 2.943877 3.525254 30 H 4.439512 5.172190 5.608361 3.692920 2.897389 26 27 28 29 30 26 H 0.000000 27 H 3.083589 0.000000 28 H 3.845343 2.401738 0.000000 29 H 4.837041 5.235302 4.935621 0.000000 30 H 3.935991 3.169452 3.621659 2.388463 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): 1.7094044 0.7232081 0.6211141 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 420.6702343584 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\TS IRC.chk" B after Tr= 0.000026 -0.000206 -0.000022 Rot= 1.000000 0.000066 -0.000024 -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) = 0.154766095387E-01 A.U. after 11 cycles NFock= 10 Conv=0.47D-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=8.06D-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=1.27D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.45D-04 Max=2.12D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.11D-05 Max=4.89D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.30D-06 Max=7.67D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.09D-06 Max=1.35D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=2.04D-07 Max=1.77D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 29 RMS=2.89D-08 Max=2.85D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.11D-09 Max=2.74D-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 0.001698215 0.000068742 0.001836814 2 6 0.000013311 0.000387346 0.000079212 3 6 -0.000318964 0.000651374 -0.000349928 4 6 -0.001414862 0.000547511 -0.002054639 5 6 -0.000604396 -0.000558282 -0.001004736 6 6 0.001230942 0.000606805 0.000983461 7 1 0.000180705 -0.000165520 0.000290232 8 1 -0.000190914 0.000217432 -0.000260281 9 1 -0.000111635 -0.000026235 -0.000165387 10 1 0.000171922 0.000007821 0.000185321 11 6 -0.000235315 -0.000537520 -0.001038786 12 6 -0.000124373 -0.001372908 -0.000265260 13 6 -0.000014801 -0.001172726 0.000078166 14 6 -0.000078631 0.000241307 0.001590789 15 6 -0.000226326 0.000727256 0.000602137 16 6 0.000011568 0.000790160 -0.000418358 17 1 -0.000038899 -0.000035788 -0.000144182 18 1 0.000001919 -0.000133608 0.000005106 19 1 0.000073237 -0.000191281 0.000006259 20 1 0.000011053 -0.000055080 0.000257814 21 1 -0.000016280 0.000137663 0.000167766 22 1 -0.000082853 -0.000085544 -0.000077238 23 1 -0.000022301 -0.000159814 -0.000051084 24 1 -0.000038506 -0.000078683 -0.000124421 25 1 0.000292674 0.000162172 0.000216974 26 1 0.000134682 0.000219356 0.000018765 27 1 -0.000028776 -0.000224111 -0.000057897 28 1 -0.000195491 -0.000102139 -0.000288310 29 1 0.000004227 0.000146478 -0.000066160 30 1 -0.000081135 -0.000012186 0.000047850 ------------------------------------------------------------------- Cartesian Forces: Max 0.002054639 RMS 0.000561347 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 23 Maximum DWI gradient std dev = 0.005797075 at pt 71 Point Number: 54 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17538 NET REACTION COORDINATE UP TO THIS POINT = 9.46892 # 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 -1.871342 -1.384546 -0.055975 2 6 0 -0.842080 -0.707980 -0.947744 3 6 0 -0.514547 0.747107 -0.586265 4 6 0 -1.474680 1.722676 -0.046484 5 6 0 -2.790080 0.998922 0.310191 6 6 0 -2.548966 -0.396072 0.913689 7 1 0 -2.643466 -1.863344 -0.689062 8 1 0 -1.044726 2.201132 0.859437 9 1 0 -3.369723 1.615047 1.021367 10 1 0 -3.512644 -0.820477 1.251549 11 6 0 1.324812 -1.599170 0.408915 12 6 0 2.155557 -0.600467 1.249339 13 6 0 2.982570 0.384237 0.400754 14 6 0 2.077661 1.297625 -0.459170 15 6 0 0.815381 0.579333 -0.688733 16 6 0 0.722173 -0.947112 -0.839946 17 1 0 1.963780 -2.449128 0.108729 18 1 0 1.470567 -0.023186 1.901690 19 1 0 3.619102 1.001550 1.058752 20 1 0 1.900176 2.265990 0.047300 21 1 0 2.575323 1.539910 -1.419415 22 1 0 3.667498 -0.182624 -0.256617 23 1 0 2.826955 -1.161634 1.923755 24 1 0 0.522320 -2.024671 1.042432 25 1 0 -1.402769 -2.205225 0.521617 26 1 0 -1.919791 -0.292014 1.819347 27 1 0 -3.412343 0.902887 -0.599964 28 1 0 -1.669233 2.546789 -0.760561 29 1 0 1.151975 -1.370998 -1.758369 30 1 0 -1.157097 -0.805823 -2.006636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520648 0.000000 3 C 2.581868 1.534675 0.000000 4 C 3.132452 2.668434 1.471378 0.000000 5 C 2.580519 2.879344 2.458678 1.543151 0.000000 6 C 1.541592 2.544736 2.774091 2.562248 1.538946 7 H 1.107349 2.155637 3.370062 3.826030 3.035222 8 H 3.791880 3.430730 2.117860 1.111069 2.189347 9 H 3.521842 3.957630 3.389665 2.177861 1.105155 10 H 2.172940 3.461424 3.850125 3.507964 2.172203 11 C 3.236910 2.707427 3.143030 4.367974 4.867460 12 C 4.305176 3.718140 3.509253 4.500530 5.281986 13 C 5.186295 4.199921 3.651809 4.675310 5.805991 14 C 4.790744 3.575758 2.653067 3.601403 4.937210 15 C 3.387577 2.114578 1.344379 2.638957 3.764738 16 C 2.744500 1.586094 2.112868 3.547325 4.176816 17 H 3.983544 3.467071 4.103784 5.408423 5.876123 18 H 4.105376 3.733170 3.274744 3.939276 4.661618 19 H 6.089421 5.181763 4.456218 5.261956 6.452749 20 H 5.249898 4.165883 2.922208 3.419597 4.865499 21 H 5.494018 4.117539 3.296964 4.280289 5.663194 22 H 5.671298 4.592379 4.296809 5.487833 6.589206 23 H 5.103236 4.681146 4.594467 5.541223 6.230784 24 H 2.710328 2.748830 3.377944 4.383646 4.544259 25 H 1.107560 2.171437 3.276066 3.969422 3.497984 26 H 2.170900 2.998547 2.973458 2.781802 2.168287 27 H 2.811219 3.053210 2.902012 2.175530 1.106714 28 H 3.999085 3.363442 2.145352 1.107665 2.190594 29 H 3.469694 2.252324 2.938962 4.404621 5.043339 30 H 2.156418 1.109081 2.200436 3.215021 3.360272 6 7 8 9 10 6 C 0.000000 7 H 2.175001 0.000000 8 H 3.001858 4.633981 0.000000 9 H 2.174819 3.943631 2.403191 0.000000 10 H 1.105868 2.368336 3.921032 2.450549 0.000000 11 C 4.087591 4.125841 4.501108 5.722320 4.971657 12 C 4.720909 5.327558 4.271159 5.957281 5.672470 13 C 5.609802 6.155615 4.441916 6.500130 6.660555 14 C 5.114590 5.686265 3.507756 5.653913 6.218072 15 C 3.852013 4.234417 2.913256 4.638129 4.945297 16 C 3.752231 3.491385 3.990147 5.174240 4.724835 17 H 5.022736 4.712359 5.589238 6.767324 5.826642 18 H 4.155940 5.198408 3.515762 5.185285 5.088295 19 H 6.326093 7.105084 4.819753 7.015800 7.363338 20 H 5.256622 6.183713 3.055524 5.398553 6.346268 21 H 5.953969 6.273062 4.328411 6.427024 7.054702 22 H 6.329266 6.545234 5.397493 7.374777 7.364500 23 H 5.523301 6.102845 5.237450 6.850042 6.384259 24 H 3.478751 3.611966 4.510713 5.328789 4.216011 25 H 2.177274 1.766905 4.433768 4.325869 2.627147 26 H 1.107658 3.047113 2.811218 2.525066 1.771679 27 H 2.173443 2.872480 3.069348 1.771356 2.531431 28 H 3.498211 4.517025 1.770278 2.633454 4.334194 29 H 4.667692 3.973813 4.943533 6.090087 5.578652 30 H 3.260904 2.250254 4.155572 4.463757 4.020521 11 12 13 14 15 11 C 0.000000 12 C 1.547210 0.000000 13 C 2.584982 1.540678 0.000000 14 C 3.116372 2.554961 1.546806 0.000000 15 C 2.492032 2.635171 2.433466 1.470372 0.000000 16 C 1.532320 2.557315 2.901933 2.649751 1.536745 17 H 1.104907 2.180668 3.025089 3.791258 3.335617 18 H 2.175626 1.108164 2.169091 2.772501 2.739086 19 H 3.528428 2.178244 1.104179 2.183527 3.330590 20 H 3.924445 3.118765 2.199432 1.107133 2.136198 21 H 3.841925 3.446688 2.194184 1.108350 2.134011 22 H 2.817395 2.174502 1.105709 2.181685 2.983601 23 H 2.177754 1.104772 2.175653 3.505386 3.728605 24 H 1.107424 2.176840 3.502488 3.963779 3.140646 25 H 2.796373 3.970707 5.094225 5.034411 3.760173 26 H 3.771661 4.126563 5.148094 4.868081 3.811939 27 H 5.451491 6.056525 6.493485 5.505976 4.241015 28 H 5.246042 5.345460 5.259711 3.961118 3.170071 29 H 2.186105 3.263005 3.330727 3.109077 2.249713 30 H 3.553048 4.649432 4.934431 4.157258 2.747033 16 17 18 19 20 16 C 0.000000 17 H 2.167400 0.000000 18 H 2.988360 3.056658 0.000000 19 H 3.974234 3.943325 2.525238 0.000000 20 H 3.535381 4.715947 2.977188 2.361471 0.000000 21 H 3.155190 4.315279 3.833209 2.742374 1.770387 22 H 3.098330 2.858876 3.083864 1.770539 3.035046 23 H 3.480541 2.386845 1.770971 2.460710 4.016044 24 H 2.178170 1.769116 2.375593 4.329936 4.615035 25 H 2.819944 3.400532 3.862895 5.982568 5.579085 26 H 3.805387 4.760407 3.401996 5.738567 4.927036 27 H 4.535891 6.375025 5.564053 7.225115 5.522668 28 H 4.234675 6.238079 4.852906 5.802081 3.670446 29 H 1.099050 2.303790 3.913327 4.433044 4.128914 30 H 2.216480 4.112796 4.774112 5.956112 4.795999 21 22 23 24 25 21 H 0.000000 22 H 2.347779 0.000000 23 H 4.305629 2.533574 0.000000 24 H 4.793928 3.869472 2.613983 0.000000 25 H 5.798177 5.513998 4.576641 2.002453 0.000000 26 H 5.835373 5.961492 4.826877 3.093478 2.368922 27 H 6.076960 7.170799 7.039903 5.172004 3.867388 28 H 4.411820 6.015343 6.416671 5.380701 4.929161 29 H 3.257943 3.161542 4.050609 2.944188 3.524343 30 H 4.447275 5.169879 5.607784 3.688204 2.900128 26 27 28 29 30 26 H 0.000000 27 H 3.083595 0.000000 28 H 3.844153 2.401383 0.000000 29 H 4.837355 5.229288 4.929898 0.000000 30 H 3.934952 3.159834 3.613169 2.390162 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): 1.7095282 0.7238007 0.6212080 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 420.7175287389 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\TS IRC.chk" B after Tr= 0.000028 -0.000194 -0.000020 Rot= 1.000000 0.000063 -0.000025 -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) = 0.151615380466E-01 A.U. after 11 cycles NFock= 10 Conv=0.51D-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=8.06D-03 Max=6.97D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.59D-04 Max=1.27D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.44D-04 Max=2.11D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.11D-05 Max=4.88D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.29D-06 Max=7.62D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.09D-06 Max=1.35D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=2.04D-07 Max=1.77D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 30 RMS=2.89D-08 Max=2.86D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.10D-09 Max=2.74D-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 0.001589135 0.000094928 0.001759164 2 6 0.000007768 0.000332801 0.000086402 3 6 -0.000314604 0.000588827 -0.000352285 4 6 -0.001332916 0.000505632 -0.001992627 5 6 -0.000565719 -0.000500129 -0.000954502 6 6 0.001155498 0.000627165 0.000931437 7 1 0.000170944 -0.000151815 0.000278270 8 1 -0.000180252 0.000205132 -0.000254540 9 1 -0.000102829 -0.000021781 -0.000156418 10 1 0.000162197 0.000014508 0.000175933 11 6 -0.000167054 -0.000540725 -0.001019294 12 6 -0.000067192 -0.001343409 -0.000273618 13 6 -0.000027169 -0.001069277 0.000087028 14 6 -0.000130247 0.000254256 0.001572846 15 6 -0.000227445 0.000665328 0.000581550 16 6 0.000016225 0.000728557 -0.000392156 17 1 -0.000031051 -0.000033880 -0.000142925 18 1 0.000006335 -0.000135760 0.000007510 19 1 0.000065431 -0.000177440 0.000008430 20 1 0.000000051 -0.000055812 0.000253713 21 1 -0.000020795 0.000140028 0.000168663 22 1 -0.000077669 -0.000070892 -0.000074025 23 1 -0.000013025 -0.000155755 -0.000055245 24 1 -0.000029718 -0.000080443 -0.000120451 25 1 0.000272597 0.000157698 0.000206520 26 1 0.000125384 0.000212173 0.000015889 27 1 -0.000027415 -0.000209309 -0.000052066 28 1 -0.000182758 -0.000101948 -0.000277202 29 1 0.000002883 0.000139002 -0.000063220 30 1 -0.000076591 -0.000017655 0.000047219 ------------------------------------------------------------------- Cartesian Forces: Max 0.001992627 RMS 0.000536330 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 = 0.006019833 at pt 71 Point Number: 55 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17538 NET REACTION COORDINATE UP TO THIS POINT = 9.64430 # 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 -1.864412 -1.384007 -0.048195 2 6 0 -0.842003 -0.706551 -0.947360 3 6 0 -0.515925 0.749573 -0.587875 4 6 0 -1.480525 1.724823 -0.055321 5 6 0 -2.792543 0.996830 0.306002 6 6 0 -2.543925 -0.393244 0.917760 7 1 0 -2.635638 -1.871798 -0.675259 8 1 0 -1.053586 2.212425 0.847010 9 1 0 -3.375170 1.614357 1.013439 10 1 0 -3.504684 -0.819919 1.260879 11 6 0 1.324193 -1.601619 0.404379 12 6 0 2.155378 -0.606446 1.248093 13 6 0 2.982413 0.379617 0.401185 14 6 0 2.076944 1.298780 -0.452140 15 6 0 0.814353 0.582188 -0.686164 16 6 0 0.722243 -0.943953 -0.841656 17 1 0 1.962388 -2.451030 0.101067 18 1 0 1.470989 -0.030463 1.902203 19 1 0 3.622662 0.992603 1.059571 20 1 0 1.899801 2.263638 0.061100 21 1 0 2.574274 1.547602 -1.410884 22 1 0 3.663740 -0.186341 -0.260728 23 1 0 2.826553 -1.169925 1.920759 24 1 0 0.521027 -2.029042 1.036095 25 1 0 -1.388184 -2.197868 0.533206 26 1 0 -1.912717 -0.280808 1.821007 27 1 0 -3.414415 0.892017 -0.603444 28 1 0 -1.679010 2.542298 -0.775938 29 1 0 1.152174 -1.363823 -1.761922 30 1 0 -1.161138 -0.806884 -2.004473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520778 0.000000 3 C 2.581053 1.534879 0.000000 4 C 3.132450 2.667400 1.471455 0.000000 5 C 2.579780 2.876983 2.458280 1.543346 0.000000 6 C 1.541563 2.544282 2.772319 2.562013 1.538949 7 H 1.107221 2.156147 3.372300 3.828092 3.035872 8 H 3.793830 3.432921 2.118468 1.110961 2.189596 9 H 3.521312 3.955791 3.389298 2.178102 1.105107 10 H 2.173099 3.461075 3.848880 3.507892 2.172444 11 C 3.227906 2.705688 3.146221 4.375269 4.869202 12 C 4.294611 3.716763 3.513606 4.511485 5.285826 13 C 5.177261 4.198153 3.654241 4.683567 5.808625 14 C 4.784852 3.575870 2.653869 3.604798 4.937394 15 C 3.383594 2.114848 1.344365 2.640084 3.763777 16 C 2.741170 1.585685 2.113172 3.548645 4.175821 17 H 3.975578 3.465114 4.106159 5.414412 5.876999 18 H 4.094024 3.731894 3.279752 3.952767 4.667001 19 H 6.081398 5.181517 4.461059 5.274623 6.459314 20 H 5.242762 4.166113 2.923917 3.424979 4.866505 21 H 5.491191 4.119102 3.295985 4.279060 5.661604 22 H 5.660393 4.587352 4.295645 5.491649 6.588222 23 H 5.091931 4.679650 4.598900 5.552961 6.235103 24 H 2.698532 2.746074 3.381309 4.391913 4.546282 25 H 1.107786 2.171270 3.271860 3.967668 3.497133 26 H 2.171012 2.998590 2.969078 2.780279 2.168339 27 H 2.809109 3.048115 2.902030 2.175761 1.106708 28 H 3.997480 3.359313 2.145226 1.107678 2.190666 29 H 3.469447 2.252168 2.937241 4.402650 5.040812 30 H 2.157473 1.108784 2.201274 3.211035 3.354573 6 7 8 9 10 6 C 0.000000 7 H 2.175372 0.000000 8 H 3.002603 4.636924 0.000000 9 H 2.174990 3.943588 2.403152 0.000000 10 H 1.105821 2.368611 3.921005 2.450244 0.000000 11 C 4.084858 4.113256 4.516269 5.726907 4.966155 12 C 4.715721 5.315472 4.290029 5.964394 5.664101 13 C 5.603979 6.147365 4.455023 6.505252 6.652848 14 C 5.108033 5.684257 3.510378 5.654473 6.211110 15 C 3.847346 4.233746 2.915045 4.637470 4.940745 16 C 3.750557 3.487686 3.995983 5.174468 4.722600 17 H 5.020790 4.698940 5.603601 6.771213 5.821904 18 H 4.149732 5.186349 3.538002 5.194285 5.078569 19 H 6.321984 7.097939 4.837400 7.025551 7.356957 20 H 5.247817 6.181768 3.056595 5.399429 6.336896 21 H 5.948565 6.275079 4.324516 6.424771 7.049624 22 H 6.321926 6.534123 5.406877 7.376468 7.355475 23 H 5.518267 6.088306 5.258203 6.858340 6.375148 24 H 3.476172 3.594161 4.528266 5.334343 4.209377 25 H 2.177220 1.767159 4.434085 4.325713 2.628274 26 H 1.107664 3.047164 2.811225 2.526378 1.771649 27 H 2.173410 2.872337 3.069334 1.771335 2.532701 28 H 3.497727 4.517689 1.770292 2.634369 4.334305 29 H 4.667320 3.973210 4.945852 6.088435 5.578484 30 H 3.259240 2.252776 4.154365 4.457818 4.019316 11 12 13 14 15 11 C 0.000000 12 C 1.546963 0.000000 13 C 2.583602 1.540636 0.000000 14 C 3.116500 2.554766 1.546900 0.000000 15 C 2.493639 2.636769 2.433896 1.470513 0.000000 16 C 1.532146 2.556333 2.899114 2.648922 1.536805 17 H 1.104894 2.180690 3.023753 3.792128 3.337384 18 H 2.175674 1.108153 2.169244 2.770740 2.739737 19 H 3.527354 2.178398 1.104148 2.183634 3.332061 20 H 3.922930 3.116352 2.199373 1.107134 2.136323 21 H 3.843888 3.447543 2.194165 1.108349 2.134142 22 H 2.814047 2.174439 1.105732 2.181776 2.981718 23 H 2.177810 1.104746 2.175885 3.505291 3.730268 24 H 1.107623 2.177114 3.501880 3.963599 3.141773 25 H 2.780125 3.949749 5.075724 5.020414 3.750565 26 H 3.772130 4.121125 5.139490 4.855893 3.803627 27 H 5.448700 6.057738 6.495479 5.508483 4.240910 28 H 5.252087 5.358528 5.271781 3.969682 3.172846 29 H 2.186092 3.261937 3.326919 3.108083 2.249075 30 H 3.551202 4.649585 4.935989 4.162779 2.751367 16 17 18 19 20 16 C 0.000000 17 H 2.167480 0.000000 18 H 2.987281 3.056912 0.000000 19 H 3.972070 3.941300 2.527130 0.000000 20 H 3.534155 4.715253 2.972614 2.362355 0.000000 21 H 3.156245 4.318502 3.831979 2.740490 1.770412 22 H 3.092549 2.855575 3.083946 1.770532 3.036026 23 H 3.479960 2.387318 1.770952 2.460073 4.013297 24 H 2.178038 1.769145 2.376318 4.330245 4.612887 25 H 2.813618 3.387797 3.840139 5.963618 5.562262 26 H 3.804281 4.762825 3.393926 5.730775 4.909865 27 H 4.532050 6.370426 5.567443 7.231611 5.528459 28 H 4.233708 6.241975 4.869706 5.820514 3.685943 29 H 1.099101 2.304169 3.912200 4.429094 4.128054 30 H 2.217669 4.110101 4.774205 5.959132 4.802504 21 22 23 24 25 21 H 0.000000 22 H 2.348692 0.000000 23 H 4.306790 2.535193 0.000000 24 H 4.795404 3.867032 2.614605 0.000000 25 H 5.788704 5.495317 4.554775 1.981536 0.000000 26 H 5.824198 5.953102 4.822983 3.097664 2.368266 27 H 6.078334 7.168026 7.040802 5.168015 3.865873 28 H 4.413955 6.021287 6.430620 5.387093 4.926216 29 H 3.259140 3.154047 4.050097 2.944446 3.523729 30 H 4.455250 5.167704 5.607220 3.683531 2.902792 26 27 28 29 30 26 H 0.000000 27 H 3.083599 0.000000 28 H 3.843002 2.401002 0.000000 29 H 4.837754 5.223469 4.923977 0.000000 30 H 3.933945 3.150620 3.604790 2.391741 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): 1.7096229 0.7243717 0.6212812 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 420.7618926752 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\TS IRC.chk" B after Tr= 0.000030 -0.000183 -0.000019 Rot= 1.000000 0.000059 -0.000025 -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) = 0.148604726673E-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=8.06D-03 Max=6.97D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.59D-04 Max=1.27D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.44D-04 Max=2.10D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.10D-05 Max=4.87D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.29D-06 Max=7.56D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.09D-06 Max=1.35D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=2.03D-07 Max=1.77D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 30 RMS=2.89D-08 Max=2.86D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.10D-09 Max=2.74D-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 0.001484150 0.000118067 0.001683197 2 6 0.000002778 0.000282466 0.000093635 3 6 -0.000309451 0.000530361 -0.000352295 4 6 -0.001254428 0.000466218 -0.001929705 5 6 -0.000529507 -0.000445077 -0.000905924 6 6 0.001081717 0.000643348 0.000880591 7 1 0.000161367 -0.000138872 0.000266442 8 1 -0.000170019 0.000193308 -0.000248573 9 1 -0.000094546 -0.000017546 -0.000147756 10 1 0.000152616 0.000020506 0.000166673 11 6 -0.000103031 -0.000542070 -0.000999328 12 6 -0.000014461 -0.001311997 -0.000280974 13 6 -0.000037451 -0.000971432 0.000095307 14 6 -0.000176013 0.000263925 0.001550666 15 6 -0.000227791 0.000607054 0.000561562 16 6 0.000020109 0.000670313 -0.000366814 17 1 -0.000023615 -0.000031868 -0.000141488 18 1 0.000010342 -0.000137352 0.000009460 19 1 0.000058148 -0.000164132 0.000010463 20 1 -0.000009742 -0.000056488 0.000248798 21 1 -0.000024896 0.000141307 0.000169038 22 1 -0.000072548 -0.000057292 -0.000070658 23 1 -0.000004568 -0.000151435 -0.000058888 24 1 -0.000021282 -0.000081907 -0.000116520 25 1 0.000253269 0.000152927 0.000196353 26 1 0.000116361 0.000204863 0.000013261 27 1 -0.000026215 -0.000195087 -0.000046628 28 1 -0.000170636 -0.000101491 -0.000266143 29 1 0.000001550 0.000131839 -0.000060340 30 1 -0.000072205 -0.000022455 0.000046591 ------------------------------------------------------------------- Cartesian Forces: Max 0.001929705 RMS 0.000512410 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 = 0.000000007 at pt 24 Maximum DWI gradient std dev = 0.006248339 at pt 71 Point Number: 56 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17538 NET REACTION COORDINATE UP TO THIS POINT = 9.81967 # 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 -1.857646 -1.383343 -0.040407 2 6 0 -0.841945 -0.705283 -0.946923 3 6 0 -0.517342 0.751889 -0.589555 4 6 0 -1.486281 1.726890 -0.064271 5 6 0 -2.794957 0.994893 0.301841 6 6 0 -2.538992 -0.390217 0.921786 7 1 0 -2.627948 -1.879935 -0.661449 8 1 0 -1.062301 2.223607 0.834346 9 1 0 -3.380414 1.613854 1.005606 10 1 0 -3.496870 -0.819012 1.270130 11 6 0 1.323837 -1.604184 0.399728 12 6 0 2.155430 -0.612550 1.246758 13 6 0 2.982207 0.375229 0.401676 14 6 0 2.075992 1.300025 -0.444895 15 6 0 0.813278 0.584909 -0.683568 16 6 0 0.722333 -0.940914 -0.843328 17 1 0 1.961344 -2.452918 0.093128 18 1 0 1.471635 -0.038142 1.902851 19 1 0 3.625982 0.983955 1.060527 20 1 0 1.898884 2.261179 0.075275 21 1 0 2.572983 1.555715 -1.402003 22 1 0 3.660094 -0.189498 -0.264843 23 1 0 2.826589 -1.178362 1.917441 24 1 0 0.520122 -2.033697 1.029686 25 1 0 -1.373981 -2.190405 0.544762 26 1 0 -1.905819 -0.269483 1.822591 27 1 0 -3.416508 0.881415 -0.606777 28 1 0 -1.688585 2.537628 -0.791428 29 1 0 1.152312 -1.356710 -1.765488 30 1 0 -1.165129 -0.808249 -2.002246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520916 0.000000 3 C 2.580154 1.535066 0.000000 4 C 3.132416 2.666404 1.471528 0.000000 5 C 2.579087 2.874763 2.457878 1.543531 0.000000 6 C 1.541541 2.543876 2.770491 2.561767 1.538954 7 H 1.107096 2.156643 3.374362 3.830041 3.036520 8 H 3.795768 3.435094 2.119063 1.110855 2.189840 9 H 3.520817 3.954060 3.388909 2.178337 1.105060 10 H 2.173253 3.460763 3.847563 3.507807 2.172675 11 C 3.219367 2.704090 3.149556 4.382706 4.871267 12 C 4.284355 3.715521 3.518160 4.522592 5.289903 13 C 5.168384 4.196471 3.656673 4.691639 5.811159 14 C 4.778868 3.575982 2.654574 3.607891 4.937293 15 C 3.379573 2.115116 1.344348 2.641141 3.762775 16 C 2.738014 1.585314 2.113475 3.549942 4.174936 17 H 3.968187 3.463288 4.108616 5.420488 5.878210 18 H 4.082883 3.730810 3.285159 3.966633 4.672708 19 H 6.073412 5.181289 4.465844 5.286999 6.465615 20 H 5.235213 4.166166 2.925425 3.429911 4.866925 21 H 5.488395 4.120795 3.294893 4.277436 5.659716 22 H 5.649876 4.582535 4.294488 5.495267 6.587230 23 H 5.081068 4.678304 4.603561 5.564937 6.239790 24 H 2.687349 2.743518 3.384931 4.400501 4.548831 25 H 1.108018 2.171122 3.267659 3.965947 3.496327 26 H 2.171122 2.998659 2.964712 2.778806 2.168385 27 H 2.807126 3.043301 2.902109 2.175987 1.106703 28 H 3.995826 3.355212 2.145094 1.107691 2.190737 29 H 3.469361 2.251993 2.935431 4.400558 5.038335 30 H 2.158501 1.108493 2.202125 3.207151 3.349100 6 7 8 9 10 6 C 0.000000 7 H 2.175732 0.000000 8 H 3.003388 4.639797 0.000000 9 H 2.175159 3.943582 2.403077 0.000000 10 H 1.105775 2.368878 3.921041 2.449974 0.000000 11 C 4.082611 4.101065 4.531504 5.731739 4.961180 12 C 4.710906 5.303605 4.309021 5.971650 5.656118 13 C 5.598219 6.139205 4.467857 6.510135 6.645213 14 C 5.101256 5.682085 3.512598 5.654627 6.203903 15 C 3.842622 4.232964 2.916708 4.636711 4.936123 16 C 3.749018 3.484139 4.001712 5.174740 4.720513 17 H 5.019406 4.686075 5.617981 6.775369 5.817824 18 H 4.143860 5.174400 3.560624 5.203510 5.069135 19 H 6.317793 7.090748 4.854677 7.034869 7.350486 20 H 5.238438 6.179305 3.057158 5.399587 6.326881 21 H 5.942973 6.277085 4.320026 6.422063 7.044341 22 H 6.314828 6.523370 5.415931 7.377999 7.346738 23 H 5.513798 6.074114 5.279200 6.866935 6.366654 24 H 3.474313 3.576860 4.546081 5.340355 4.203510 25 H 2.177172 1.767419 4.434468 4.325568 2.629360 26 H 1.107671 3.047209 2.811343 2.527618 1.771621 27 H 2.173382 2.872259 3.069301 1.771313 2.533908 28 H 3.497223 4.518204 1.770305 2.635332 4.334392 29 H 4.667042 3.972787 4.947961 6.086774 5.578440 30 H 3.257639 2.255235 4.153189 4.452105 4.018156 11 12 13 14 15 11 C 0.000000 12 C 1.546721 0.000000 13 C 2.582300 1.540594 0.000000 14 C 3.116658 2.554592 1.546982 0.000000 15 C 2.495262 2.638454 2.434332 1.470646 0.000000 16 C 1.531967 2.555396 2.896428 2.648197 1.536857 17 H 1.104883 2.180707 3.022545 3.793045 3.339117 18 H 2.175710 1.108142 2.169385 2.769088 2.740655 19 H 3.526329 2.178539 1.104119 2.183728 3.333528 20 H 3.921350 3.113922 2.199302 1.107142 2.136414 21 H 3.845980 3.448428 2.194143 1.108347 2.134285 22 H 2.810888 2.174379 1.105756 2.181852 2.979832 23 H 2.177853 1.104723 2.176099 3.505200 3.731996 24 H 1.107829 2.177386 3.501311 3.963435 3.142972 25 H 2.764581 3.929271 5.057601 5.006479 3.741025 26 H 3.773148 4.116190 5.131028 4.843518 3.795301 27 H 5.446295 6.059210 6.497442 5.510807 4.240861 28 H 5.258150 5.371617 5.283536 3.977912 3.175541 29 H 2.186052 3.260927 3.323361 3.107312 2.248417 30 H 3.549358 4.649778 4.937596 4.168336 2.755703 16 17 18 19 20 16 C 0.000000 17 H 2.167546 0.000000 18 H 2.986294 3.057131 0.000000 19 H 3.970008 3.939413 2.528914 0.000000 20 H 3.532918 4.714544 2.968073 2.363237 0.000000 21 H 3.157559 4.321880 3.830849 2.738571 1.770435 22 H 3.087023 2.852537 3.084017 1.770525 3.036998 23 H 3.479385 2.387731 1.770936 2.459460 4.010568 24 H 2.177899 1.769183 2.376979 4.330535 4.610623 25 H 2.807589 3.375986 3.817613 5.944931 5.545148 26 H 3.803305 4.765856 3.386319 5.722995 4.892150 27 H 4.528449 6.366234 5.571155 7.237893 5.533746 28 H 4.232667 6.245796 4.886790 5.838515 3.701018 29 H 1.099158 2.304487 3.911177 4.425395 4.127336 30 H 2.218830 4.107355 4.774450 5.962158 4.808915 21 22 23 24 25 21 H 0.000000 22 H 2.349619 0.000000 23 H 4.307923 2.536719 0.000000 24 H 4.797001 3.864751 2.615243 0.000000 25 H 5.779432 5.477317 4.533571 1.961463 0.000000 26 H 5.812832 5.945012 4.819828 3.102634 2.367624 27 H 6.079562 7.165339 7.042061 5.164586 3.864458 28 H 4.415644 6.026846 6.444637 5.393686 4.923279 29 H 3.260774 3.146950 4.049565 2.944652 3.523416 30 H 4.463418 5.165676 5.606670 3.678913 2.905378 26 27 28 29 30 26 H 0.000000 27 H 3.083599 0.000000 28 H 3.841895 2.400595 0.000000 29 H 4.838238 5.217848 4.917861 0.000000 30 H 3.932972 3.141815 3.596523 2.393198 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): 1.7096909 0.7249182 0.6213328 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 420.8031109189 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\TS IRC.chk" B after Tr= 0.000032 -0.000172 -0.000018 Rot= 1.000000 0.000055 -0.000025 -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) = 0.145728373438E-01 A.U. after 11 cycles NFock= 10 Conv=0.53D-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=8.06D-03 Max=6.98D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.58D-04 Max=1.27D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.44D-04 Max=2.09D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.10D-05 Max=4.87D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.28D-06 Max=7.51D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.09D-06 Max=1.35D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=2.03D-07 Max=1.77D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 30 RMS=2.89D-08 Max=2.86D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.10D-09 Max=2.74D-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 0.001383116 0.000138330 0.001608689 2 6 -0.000001678 0.000236274 0.000100833 3 6 -0.000303532 0.000475909 -0.000350056 4 6 -0.001179397 0.000429124 -0.001865899 5 6 -0.000495685 -0.000393282 -0.000859076 6 6 0.001009898 0.000655476 0.000831075 7 1 0.000151954 -0.000126632 0.000254713 8 1 -0.000160223 0.000181938 -0.000242378 9 1 -0.000086789 -0.000013553 -0.000139428 10 1 0.000143235 0.000025833 0.000157598 11 6 -0.000043386 -0.000541479 -0.000978691 12 6 0.000033919 -0.001278647 -0.000287271 13 6 -0.000045732 -0.000879271 0.000102872 14 6 -0.000216081 0.000270475 0.001524421 15 6 -0.000227349 0.000552398 0.000542158 16 6 0.000023262 0.000615396 -0.000342245 17 1 -0.000016625 -0.000029760 -0.000139847 18 1 0.000013969 -0.000138373 0.000010982 19 1 0.000051394 -0.000151391 0.000012335 20 1 -0.000018358 -0.000057097 0.000243131 21 1 -0.000028596 0.000141565 0.000168886 22 1 -0.000067528 -0.000044745 -0.000067173 23 1 0.000003089 -0.000146859 -0.000062022 24 1 -0.000013226 -0.000083052 -0.000112626 25 1 0.000234668 0.000147861 0.000186437 26 1 0.000107669 0.000197453 0.000010852 27 1 -0.000025144 -0.000181478 -0.000041584 28 1 -0.000159108 -0.000100782 -0.000255133 29 1 0.000000235 0.000124974 -0.000057504 30 1 -0.000067968 -0.000026607 0.000045953 ------------------------------------------------------------------- Cartesian Forces: Max 0.001865899 RMS 0.000489492 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 = 0.000000007 at pt 24 Maximum DWI gradient std dev = 0.006483710 at pt 71 Point Number: 57 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17538 NET REACTION COORDINATE UP TO THIS POINT = 9.99505 # 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 -1.851054 -1.382558 -0.032620 2 6 0 -0.841909 -0.704176 -0.946430 3 6 0 -0.518797 0.754054 -0.591297 4 6 0 -1.491946 1.728877 -0.073323 5 6 0 -2.797324 0.993112 0.297712 6 6 0 -2.534177 -0.386997 0.925762 7 1 0 -2.620411 -1.887748 -0.647651 8 1 0 -1.070868 2.234672 0.821458 9 1 0 -3.385456 1.613542 0.997873 10 1 0 -3.489216 -0.817763 1.279290 11 6 0 1.323749 -1.606862 0.394962 12 6 0 2.155713 -0.618772 1.245331 13 6 0 2.981956 0.371077 0.402225 14 6 0 2.074810 1.301351 -0.437447 15 6 0 0.812157 0.587496 -0.680944 16 6 0 0.722441 -0.937994 -0.844960 17 1 0 1.960656 -2.454780 0.084912 18 1 0 1.472500 -0.046213 1.903624 19 1 0 3.629064 0.975618 1.061623 20 1 0 1.897444 2.258613 0.089792 21 1 0 2.571455 1.564216 -1.392785 22 1 0 3.656572 -0.192095 -0.268951 23 1 0 2.827061 -1.186930 1.913806 24 1 0 0.519618 -2.038637 1.023211 25 1 0 -1.360185 -2.182858 0.556270 26 1 0 -1.899107 -0.258054 1.824100 27 1 0 -3.418624 0.871091 -0.609963 28 1 0 -1.697951 2.532786 -0.807015 29 1 0 1.152384 -1.349660 -1.769064 30 1 0 -1.169067 -0.809906 -1.999954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521060 0.000000 3 C 2.579174 1.535238 0.000000 4 C 3.132354 2.665447 1.471596 0.000000 5 C 2.578440 2.872686 2.457472 1.543706 0.000000 6 C 1.541524 2.543517 2.768613 2.561511 1.538959 7 H 1.106974 2.157124 3.376252 3.831874 3.037163 8 H 3.797696 3.437248 2.119643 1.110752 2.190077 9 H 3.520358 3.952437 3.388497 2.178564 1.105015 10 H 2.173402 3.460487 3.846179 3.507710 2.172896 11 C 3.211309 2.702637 3.153031 4.390283 4.873660 12 C 4.274425 3.714411 3.522905 4.533843 5.294217 13 C 5.159682 4.194876 3.659103 4.699529 5.813599 14 C 4.772805 3.576095 2.655184 3.610695 4.936919 15 C 3.375519 2.115380 1.344328 2.642129 3.761735 16 C 2.735034 1.584979 2.113775 3.551217 4.174161 17 H 3.961389 3.461597 4.111151 5.426646 5.879763 18 H 4.071961 3.729907 3.290945 3.980855 4.678734 19 H 6.065480 5.181079 4.470569 5.299080 6.471656 20 H 5.227270 4.166045 2.926739 3.434413 4.866783 21 H 5.485628 4.122607 3.293692 4.275432 5.657537 22 H 5.639769 4.577940 4.293345 5.498695 6.586243 23 H 5.070661 4.677108 4.608441 5.577135 6.244842 24 H 2.676808 2.741172 3.388814 4.409415 4.551918 25 H 1.108252 2.170994 3.263479 3.964268 3.495569 26 H 2.171227 2.998754 2.960365 2.777389 2.168426 27 H 2.805269 3.038773 2.902248 2.176205 1.106696 28 H 3.994126 3.351144 2.144954 1.107705 2.190807 29 H 3.469432 2.251795 2.933530 4.398342 5.035905 30 H 2.159499 1.108208 2.202984 3.203369 3.343854 6 7 8 9 10 6 C 0.000000 7 H 2.176079 0.000000 8 H 3.004214 4.642598 0.000000 9 H 2.175323 3.943612 2.402966 0.000000 10 H 1.105731 2.369133 3.921146 2.449736 0.000000 11 C 4.080859 4.089295 4.546809 5.736820 4.956747 12 C 4.706476 5.291979 4.328122 5.979048 5.648538 13 C 5.592539 6.131154 4.480416 6.514787 6.637670 14 C 5.094274 5.679757 3.514430 5.654389 6.196469 15 C 3.837850 4.232076 2.918250 4.635855 4.931438 16 C 3.747615 3.480750 4.007333 5.175055 4.718575 17 H 5.018593 4.673794 5.632370 6.779797 5.814419 18 H 4.138334 5.162575 3.583607 5.212955 5.060011 19 H 6.313534 7.083531 4.871576 7.043756 7.343943 20 H 5.228514 6.176338 3.057251 5.399051 6.316257 21 H 5.937202 6.279073 4.314962 6.418915 7.038860 22 H 6.307987 6.513000 5.424655 7.379385 7.338310 23 H 5.509900 6.060294 5.300419 6.875823 6.358793 24 H 3.473194 3.560102 4.564156 5.346836 4.198435 25 H 2.177131 1.767678 4.434930 4.325435 2.630402 26 H 1.107678 3.047250 2.811576 2.528785 1.771592 27 H 2.173358 2.872239 3.069248 1.771291 2.535052 28 H 3.496701 4.518567 1.770319 2.636343 4.334452 29 H 4.666856 3.972542 4.949858 6.085105 5.578515 30 H 3.256100 2.257623 4.152043 4.446622 4.017038 11 12 13 14 15 11 C 0.000000 12 C 1.546484 0.000000 13 C 2.581075 1.540554 0.000000 14 C 3.116842 2.554440 1.547053 0.000000 15 C 2.496899 2.640220 2.434773 1.470773 0.000000 16 C 1.531784 2.554504 2.893881 2.647572 1.536903 17 H 1.104874 2.180720 3.021458 3.793997 3.340812 18 H 2.175733 1.108131 2.169513 2.767548 2.741830 19 H 3.525354 2.178667 1.104094 2.183808 3.334987 20 H 3.919713 3.111482 2.199221 1.107154 2.136473 21 H 3.848188 3.449339 2.194118 1.108343 2.134439 22 H 2.807919 2.174323 1.105779 2.181913 2.977952 23 H 2.177884 1.104704 2.176295 3.505113 3.733786 24 H 1.108040 2.177650 3.500779 3.963290 3.144248 25 H 2.749780 3.909310 5.039891 4.992632 3.731572 26 H 3.774720 4.111771 5.122725 4.830979 3.786972 27 H 5.444284 6.060945 6.499383 5.512959 4.240870 28 H 5.264228 5.384717 5.294977 3.985818 3.178159 29 H 2.185985 3.259976 3.320056 3.106757 2.247740 30 H 3.547519 4.650007 4.939249 4.173916 2.760031 16 17 18 19 20 16 C 0.000000 17 H 2.167597 0.000000 18 H 2.985394 3.057320 0.000000 19 H 3.968051 3.937661 2.530587 0.000000 20 H 3.531670 4.713819 2.963577 2.364115 0.000000 21 H 3.159117 4.325389 3.829817 2.736623 1.770456 22 H 3.081765 2.849753 3.084078 1.770519 3.037960 23 H 3.478820 2.388085 1.770925 2.458870 4.007866 24 H 2.177754 1.769228 2.377576 4.330804 4.608257 25 H 2.801868 3.365131 3.795355 5.926546 5.527785 26 H 3.802462 4.769502 3.379191 5.715242 4.873934 27 H 4.525090 6.362462 5.575183 7.243966 5.538543 28 H 4.231555 6.249540 4.904137 5.856080 3.715683 29 H 1.099222 2.304739 3.910255 4.421951 4.126754 30 H 2.219960 4.104564 4.774832 5.965183 4.815220 21 22 23 24 25 21 H 0.000000 22 H 2.350556 0.000000 23 H 4.309024 2.538152 0.000000 24 H 4.798710 3.862626 2.615885 0.000000 25 H 5.770370 5.460034 4.513070 1.942290 0.000000 26 H 5.801288 5.937237 4.817418 3.108396 2.367002 27 H 6.080648 7.162755 7.043681 5.161737 3.863143 28 H 4.416909 6.032032 6.458707 5.400485 4.920358 29 H 3.262824 3.140263 4.049020 2.944806 3.523408 30 H 4.471758 5.163802 5.606131 3.674365 2.907886 26 27 28 29 30 26 H 0.000000 27 H 3.083596 0.000000 28 H 3.840835 2.400162 0.000000 29 H 4.838805 5.212425 4.911552 0.000000 30 H 3.932033 3.133422 3.588372 2.394532 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): 1.7097354 0.7254370 0.6213617 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 420.8409911609 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\TS IRC.chk" B after Tr= 0.000033 -0.000161 -0.000017 Rot= 1.000000 0.000051 -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) = 0.142981081967E-01 A.U. after 11 cycles NFock= 10 Conv=0.53D-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=8.06D-03 Max=6.98D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.57D-04 Max=1.27D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.44D-04 Max=2.08D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.10D-05 Max=4.86D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.28D-06 Max=7.45D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.09D-06 Max=1.35D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=2.03D-07 Max=1.77D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 30 RMS=2.89D-08 Max=2.86D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.09D-09 Max=2.74D-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 0.001285915 0.000155863 0.001535435 2 6 -0.000005615 0.000194135 0.000107875 3 6 -0.000296890 0.000425383 -0.000345686 4 6 -0.001107775 0.000394216 -0.001801243 5 6 -0.000464146 -0.000344853 -0.000813986 6 6 0.000940318 0.000663686 0.000782987 7 1 0.000142692 -0.000115052 0.000243062 8 1 -0.000150868 0.000170995 -0.000235955 9 1 -0.000079556 -0.000009829 -0.000131450 10 1 0.000134103 0.000030512 0.000148756 11 6 0.000011734 -0.000538891 -0.000957173 12 6 0.000078056 -0.001243371 -0.000292464 13 6 -0.000052119 -0.000792819 0.000109585 14 6 -0.000250638 0.000274095 0.001494318 15 6 -0.000226127 0.000501291 0.000523320 16 6 0.000025721 0.000563747 -0.000318367 17 1 -0.000010113 -0.000027568 -0.000137972 18 1 0.000017246 -0.000138819 0.000012104 19 1 0.000045170 -0.000139246 0.000014024 20 1 -0.000025835 -0.000057625 0.000236774 21 1 -0.000031902 0.000140872 0.000168202 22 1 -0.000062646 -0.000033248 -0.000063607 23 1 0.000009971 -0.000142036 -0.000064659 24 1 -0.000005589 -0.000083851 -0.000108763 25 1 0.000216788 0.000142515 0.000176747 26 1 0.000099350 0.000189967 0.000008636 27 1 -0.000024171 -0.000168499 -0.000036926 28 1 -0.000148157 -0.000099832 -0.000244171 29 1 -0.000001047 0.000118396 -0.000054697 30 1 -0.000063869 -0.000030134 0.000045294 ------------------------------------------------------------------- Cartesian Forces: Max 0.001801243 RMS 0.000467478 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 = 0.000000007 at pt 24 Maximum DWI gradient std dev = 0.006727503 at pt 71 Point Number: 58 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17538 NET REACTION COORDINATE UP TO THIS POINT = 10.17043 # 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 -1.844643 -1.381656 -0.024842 2 6 0 -0.841892 -0.703225 -0.945878 3 6 0 -0.520286 0.756071 -0.593092 4 6 0 -1.497518 1.730783 -0.082468 5 6 0 -2.799648 0.991487 0.293615 6 6 0 -2.529487 -0.383592 0.929684 7 1 0 -2.613043 -1.895227 -0.633885 8 1 0 -1.079284 2.245614 0.808360 9 1 0 -3.390299 1.613422 0.990243 10 1 0 -3.481735 -0.816180 1.288348 11 6 0 1.323930 -1.609647 0.390085 12 6 0 2.156228 -0.625103 1.243813 13 6 0 2.981668 0.367161 0.402834 14 6 0 2.073408 1.302751 -0.429810 15 6 0 0.810992 0.589948 -0.678292 16 6 0 0.722566 -0.935195 -0.846548 17 1 0 1.960331 -2.456608 0.076424 18 1 0 1.473582 -0.054661 1.904511 19 1 0 3.631911 0.967601 1.062856 20 1 0 1.895500 2.255938 0.104618 21 1 0 2.569693 1.573073 -1.383247 22 1 0 3.653183 -0.194141 -0.273041 23 1 0 2.827962 -1.195614 1.909864 24 1 0 0.519525 -2.043859 1.016675 25 1 0 -1.346816 -2.175246 0.567716 26 1 0 -1.892588 -0.246538 1.825532 27 1 0 -3.420767 0.861050 -0.613004 28 1 0 -1.707108 2.527776 -0.822682 29 1 0 1.152386 -1.342676 -1.772646 30 1 0 -1.172948 -0.811844 -1.997595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521212 0.000000 3 C 2.578121 1.535394 0.000000 4 C 3.132266 2.664530 1.471660 0.000000 5 C 2.577840 2.870749 2.457064 1.543871 0.000000 6 C 1.541513 2.543202 2.766689 2.561249 1.538965 7 H 1.106855 2.157588 3.377970 3.833589 3.037795 8 H 3.799617 3.439383 2.120209 1.110651 2.190308 9 H 3.519935 3.950924 3.388064 2.178784 1.104972 10 H 2.173546 3.460245 3.844733 3.507602 2.173108 11 C 3.203748 2.701329 3.156643 4.397994 4.876382 12 C 4.264836 3.713430 3.527830 4.545226 5.298768 13 C 5.151169 4.193371 3.661530 4.707238 5.815954 14 C 4.766672 3.576204 2.655705 3.613222 4.936284 15 C 3.371441 2.115638 1.344305 2.643053 3.760659 16 C 2.732231 1.584678 2.114073 3.552469 4.173496 17 H 3.955199 3.460043 4.113759 5.432882 5.881660 18 H 4.061272 3.729177 3.297092 3.995414 4.685072 19 H 6.057618 5.180886 4.475226 5.310862 6.477442 20 H 5.218958 4.165753 2.927870 3.438511 4.866104 21 H 5.482886 4.124528 3.292386 4.273067 5.655080 22 H 5.630088 4.573573 4.292223 5.501943 6.585275 23 H 5.060725 4.676059 4.613527 5.589541 6.250253 24 H 2.666939 2.739045 3.392959 4.418655 4.555552 25 H 1.108487 2.170890 3.259333 3.962640 3.494861 26 H 2.171330 2.998873 2.956041 2.776030 2.168463 27 H 2.803539 3.034528 2.902449 2.176417 1.106689 28 H 3.992382 3.347109 2.144806 1.107719 2.190877 29 H 3.469658 2.251575 2.931539 4.396004 5.033521 30 H 2.160466 1.107929 2.203850 3.199689 3.338832 6 7 8 9 10 6 C 0.000000 7 H 2.176412 0.000000 8 H 3.005085 4.645326 0.000000 9 H 2.175484 3.943671 2.402818 0.000000 10 H 1.105689 2.369378 3.921318 2.449529 0.000000 11 C 4.079609 4.077968 4.562174 5.742153 4.952866 12 C 4.702439 5.280616 4.347318 5.986589 5.641375 13 C 5.586952 6.123232 4.492702 6.519216 6.630234 14 C 5.087103 5.677282 3.515896 5.653774 6.188824 15 C 3.833037 4.231085 2.919676 4.634906 4.926700 16 C 3.746347 3.477524 4.012846 5.175414 4.716788 17 H 5.018358 4.662127 5.646758 6.784500 5.811699 18 H 4.133164 5.150887 3.606929 5.222616 5.051210 19 H 6.309222 7.076310 4.888092 7.052219 7.337348 20 H 5.218081 6.172886 3.056910 5.397854 6.305060 21 H 5.931258 6.281035 4.309349 6.415340 7.033187 22 H 6.301417 6.503037 5.433055 7.380638 7.330206 23 H 5.506578 6.046871 5.321836 6.884995 6.351577 24 H 3.472828 3.543927 4.582485 5.353796 4.194172 25 H 2.177098 1.767933 4.435481 4.325316 2.631397 26 H 1.107686 3.047288 2.811925 2.529881 1.771565 27 H 2.173338 2.872267 3.069175 1.771269 2.536131 28 H 3.496163 4.518774 1.770332 2.637398 4.334488 29 H 4.666757 3.972474 4.951543 6.083425 5.578706 30 H 3.254622 2.259934 4.150929 4.441367 4.015961 11 12 13 14 15 11 C 0.000000 12 C 1.546253 0.000000 13 C 2.579928 1.540514 0.000000 14 C 3.117051 2.554308 1.547113 0.000000 15 C 2.498550 2.642063 2.435221 1.470893 0.000000 16 C 1.531596 2.553655 2.891475 2.647045 1.536943 17 H 1.104867 2.180730 3.020487 3.794975 3.342466 18 H 2.175745 1.108121 2.169629 2.766118 2.743249 19 H 3.524430 2.178782 1.104071 2.183874 3.336435 20 H 3.918027 3.109042 2.199130 1.107172 2.136499 21 H 3.850498 3.450271 2.194090 1.108339 2.134601 22 H 2.805141 2.174270 1.105803 2.181960 2.976084 23 H 2.177904 1.104687 2.176472 3.505032 3.735633 24 H 1.108253 2.177902 3.500281 3.963164 3.145602 25 H 2.735753 3.889906 5.022629 4.978901 3.722227 26 H 3.776846 4.107873 5.114594 4.818297 3.778649 27 H 5.442673 6.062944 6.501310 5.514945 4.240937 28 H 5.270319 5.397815 5.306106 3.993412 3.180700 29 H 2.185888 3.259085 3.317006 3.106409 2.247042 30 H 3.545688 4.650269 4.940945 4.179508 2.764344 16 17 18 19 20 16 C 0.000000 17 H 2.167633 0.000000 18 H 2.984575 3.057479 0.000000 19 H 3.966201 3.936043 2.532151 0.000000 20 H 3.530414 4.713076 2.959138 2.364985 0.000000 21 H 3.160907 4.329005 3.828880 2.734652 1.770475 22 H 3.076783 2.847215 3.084129 1.770513 3.038908 23 H 3.478264 2.388387 1.770918 2.458303 4.005198 24 H 2.177605 1.769281 2.378106 4.331048 4.605802 25 H 2.796464 3.355257 3.773400 5.908500 5.510215 26 H 3.801749 4.773759 3.372559 5.707530 4.855259 27 H 4.521974 6.359118 5.579521 7.249836 5.542868 28 H 4.230373 6.253205 4.921722 5.873204 3.729955 29 H 1.099292 2.304925 3.909429 4.418766 4.126302 30 H 2.221057 4.101736 4.775340 5.968203 4.821406 21 22 23 24 25 21 H 0.000000 22 H 2.351500 0.000000 23 H 4.310093 2.539490 0.000000 24 H 4.800522 3.860653 2.616522 0.000000 25 H 5.761527 5.443496 4.493308 1.924073 0.000000 26 H 5.789576 5.929784 4.815751 3.114949 2.366407 27 H 6.081600 7.160292 7.045661 5.159482 3.861926 28 H 4.417773 6.036858 6.472812 5.407493 4.917462 29 H 3.265269 3.133996 4.048464 2.944908 3.523703 30 H 4.480246 5.162091 5.605604 3.669898 2.910313 26 27 28 29 30 26 H 0.000000 27 H 3.083592 0.000000 28 H 3.839824 2.399701 0.000000 29 H 4.839450 5.207198 4.905052 0.000000 30 H 3.931126 3.125438 3.580336 2.395738 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): 1.7097602 0.7259252 0.6213670 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 420.8753681319 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\TS IRC.chk" B after Tr= 0.000035 -0.000150 -0.000017 Rot= 1.000000 0.000048 -0.000026 -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) = 0.140358134807E-01 A.U. after 11 cycles NFock= 10 Conv=0.53D-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=8.06D-03 Max=6.98D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.56D-04 Max=1.27D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.44D-04 Max=2.07D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.10D-05 Max=4.86D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.27D-06 Max=7.40D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.08D-06 Max=1.35D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=2.03D-07 Max=1.78D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 30 RMS=2.88D-08 Max=2.86D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.09D-09 Max=2.74D-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 0.001192488 0.000170792 0.001463269 2 6 -0.000009058 0.000155942 0.000114626 3 6 -0.000289578 0.000378676 -0.000339334 4 6 -0.001039482 0.000361372 -0.001735784 5 6 -0.000434760 -0.000299861 -0.000770639 6 6 0.000873212 0.000668120 0.000736385 7 1 0.000133580 -0.000104101 0.000231478 8 1 -0.000141950 0.000160456 -0.000229310 9 1 -0.000072831 -0.000006391 -0.000123828 10 1 0.000125265 0.000034565 0.000140182 11 6 0.000062161 -0.000534263 -0.000934570 12 6 0.000118072 -0.001206215 -0.000296509 13 6 -0.000056738 -0.000712066 0.000115324 14 6 -0.000279910 0.000275004 0.001460572 15 6 -0.000224137 0.000453652 0.000505024 16 6 0.000027536 0.000515299 -0.000295123 17 1 -0.000004114 -0.000025309 -0.000135831 18 1 0.000020201 -0.000138692 0.000012862 19 1 0.000039471 -0.000127718 0.000015506 20 1 -0.000032218 -0.000058062 0.000229794 21 1 -0.000034826 0.000139302 0.000166990 22 1 -0.000057933 -0.000022788 -0.000059993 23 1 0.000016104 -0.000136983 -0.000066816 24 1 0.000001585 -0.000084280 -0.000104921 25 1 0.000199636 0.000136913 0.000167264 26 1 0.000091437 0.000182425 0.000006588 27 1 -0.000023267 -0.000156163 -0.000032642 28 1 -0.000137765 -0.000098653 -0.000233258 29 1 -0.000002283 0.000112086 -0.000051905 30 1 -0.000059901 -0.000033059 0.000044599 ------------------------------------------------------------------- Cartesian Forces: Max 0.001735784 RMS 0.000446271 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 = 0.000000007 at pt 24 Maximum DWI gradient std dev = 0.006981948 at pt 71 Point Number: 59 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17538 NET REACTION COORDINATE UP TO THIS POINT = 10.34581 # 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 -1.838422 -1.380640 -0.017081 2 6 0 -0.841894 -0.702427 -0.945263 3 6 0 -0.521807 0.757943 -0.594934 4 6 0 -1.502997 1.732609 -0.091695 5 6 0 -2.801931 0.990019 0.289552 6 6 0 -2.524930 -0.380009 0.933547 7 1 0 -2.605860 -1.902365 -0.620170 8 1 0 -1.087551 2.256427 0.795067 9 1 0 -3.394949 1.613496 0.982715 10 1 0 -3.474435 -0.814270 1.297298 11 6 0 1.324382 -1.612535 0.385099 12 6 0 2.156973 -0.631532 1.242203 13 6 0 2.981347 0.363480 0.403500 14 6 0 2.071793 1.304214 -0.421996 15 6 0 0.809784 0.592268 -0.675611 16 6 0 0.722704 -0.932515 -0.848089 17 1 0 1.960370 -2.458392 0.067667 18 1 0 1.474878 -0.063471 1.905499 19 1 0 3.634529 0.959910 1.064224 20 1 0 1.893075 2.253153 0.119720 21 1 0 2.567700 1.582251 -1.373403 22 1 0 3.649936 -0.195642 -0.277104 23 1 0 2.829288 -1.204396 1.905620 24 1 0 0.519850 -2.049360 1.010086 25 1 0 -1.333895 -2.167592 0.579087 26 1 0 -1.886268 -0.234947 1.826885 27 1 0 -3.422938 0.851298 -0.615904 28 1 0 -1.716054 2.522603 -0.838413 29 1 0 1.152315 -1.335759 -1.776229 30 1 0 -1.176766 -0.814048 -1.995170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521369 0.000000 3 C 2.576999 1.535535 0.000000 4 C 3.132155 2.663651 1.471719 0.000000 5 C 2.577284 2.868952 2.456653 1.544027 0.000000 6 C 1.541508 2.542930 2.764723 2.560981 1.538972 7 H 1.106740 2.158034 3.379519 3.835183 3.038408 8 H 3.801532 3.441499 2.120760 1.110552 2.190533 9 H 3.519548 3.949518 3.387609 2.178997 1.104930 10 H 2.173684 3.460037 3.843229 3.507486 2.173309 11 C 3.196695 2.700168 3.160386 4.405836 4.879434 12 C 4.255601 3.712578 3.532927 4.556733 5.303555 13 C 5.142861 4.191956 3.663954 4.714772 5.818234 14 C 4.760481 3.576309 2.656140 3.615487 4.935403 15 C 3.367346 2.115889 1.344280 2.643915 3.759552 16 C 2.729608 1.584409 2.114366 3.553697 4.172939 17 H 3.949628 3.458630 4.116437 5.439191 5.883901 18 H 4.050828 3.728611 3.303580 4.010290 4.691719 19 H 6.049842 5.180711 4.479813 5.322347 6.482981 20 H 5.210301 4.165297 2.928829 3.442233 4.864919 21 H 5.480168 4.126547 3.290980 4.270358 5.652353 22 H 5.620846 4.569442 4.291128 5.505020 6.584336 23 H 5.051273 4.675156 4.618807 5.602138 6.256018 24 H 2.657763 2.737145 3.397365 4.428218 4.559739 25 H 1.108719 2.170810 3.255237 3.961074 3.494205 26 H 2.171431 2.999010 2.951744 2.774729 2.168496 27 H 2.801932 3.030566 2.902709 2.176622 1.106681 28 H 3.990597 3.343111 2.144652 1.107733 2.190946 29 H 3.470033 2.251329 2.929459 4.393543 5.031178 30 H 2.161400 1.107657 2.204719 3.196108 3.334033 6 7 8 9 10 6 C 0.000000 7 H 2.176730 0.000000 8 H 3.005999 4.647979 0.000000 9 H 2.175641 3.943752 2.402636 0.000000 10 H 1.105647 2.369611 3.921560 2.449352 0.000000 11 C 4.078862 4.067108 4.577593 5.747739 4.949543 12 C 4.698803 5.269537 4.366597 5.994274 5.634641 13 C 5.581471 6.115459 4.504720 6.523433 6.622922 14 C 5.079761 5.674668 3.517017 5.652799 6.180986 15 C 3.828188 4.229998 2.920992 4.633867 4.921915 16 C 3.745213 3.474463 4.018251 5.175817 4.715150 17 H 5.018699 4.651101 5.661136 6.789479 5.809667 18 H 4.128359 5.139353 3.630569 5.232491 5.042747 19 H 6.304871 7.069106 4.904227 7.060268 7.330716 20 H 5.207171 6.168969 3.056180 5.396028 6.293324 21 H 5.925147 6.282963 4.303212 6.411354 7.027329 22 H 6.295128 6.493503 5.441138 7.381770 7.322438 23 H 5.503834 6.033871 5.343431 6.894446 6.345011 24 H 3.473222 3.528371 4.601062 5.361241 4.190733 25 H 2.177076 1.768179 4.436133 4.325215 2.632341 26 H 1.107693 3.047322 2.812391 2.530905 1.771539 27 H 2.173323 2.872332 3.069082 1.771246 2.537146 28 H 3.495608 4.518819 1.770345 2.638498 4.334499 29 H 4.666742 3.972580 4.953016 6.081734 5.579008 30 H 3.253202 2.262160 4.149843 4.436339 4.014926 11 12 13 14 15 11 C 0.000000 12 C 1.546028 0.000000 13 C 2.578858 1.540475 0.000000 14 C 3.117282 2.554197 1.547163 0.000000 15 C 2.500214 2.643977 2.435675 1.471005 0.000000 16 C 1.531403 2.552849 2.889212 2.646612 1.536976 17 H 1.104862 2.180735 3.019626 3.795970 3.344075 18 H 2.175745 1.108111 2.169733 2.764798 2.744900 19 H 3.523558 2.178884 1.104052 2.183927 3.337869 20 H 3.916296 3.106608 2.199029 1.107195 2.136495 21 H 3.852898 3.451220 2.194057 1.108333 2.134772 22 H 2.802552 2.174220 1.105826 2.181994 2.974236 23 H 2.177912 1.104674 2.176631 3.504957 3.737533 24 H 1.108466 2.178138 3.499816 3.963060 3.147035 25 H 2.722528 3.871093 5.005844 4.965311 3.713011 26 H 3.779520 4.104501 5.106645 4.805490 3.770340 27 H 5.441464 6.065208 6.503232 5.516775 4.241061 28 H 5.276419 5.410902 5.316930 4.000708 3.183167 29 H 2.185761 3.258252 3.314211 3.106258 2.246325 30 H 3.543869 4.650560 4.942681 4.185098 2.768635 16 17 18 19 20 16 C 0.000000 17 H 2.167655 0.000000 18 H 2.983832 3.057610 0.000000 19 H 3.964459 3.934555 2.533604 0.000000 20 H 3.529150 4.712313 2.954766 2.365846 0.000000 21 H 3.162912 4.332705 3.828036 2.732664 1.770493 22 H 3.072083 2.844914 3.084171 1.770508 3.039840 23 H 3.477719 2.388639 1.770914 2.457760 4.002571 24 H 2.177454 1.769339 2.378570 4.331266 4.603272 25 H 2.791388 3.346386 3.751786 5.890829 5.492480 26 H 3.801161 4.778617 3.366435 5.699872 4.836165 27 H 4.519099 6.356204 5.584163 7.255513 5.546741 28 H 4.229123 6.256788 4.939522 5.889888 3.743853 29 H 1.099370 2.305041 3.908694 4.415841 4.125971 30 H 2.222120 4.098877 4.775961 5.971213 4.827464 21 22 23 24 25 21 H 0.000000 22 H 2.352447 0.000000 23 H 4.311127 2.540735 0.000000 24 H 4.802427 3.858830 2.617145 0.000000 25 H 5.752911 5.427727 4.474319 1.906858 0.000000 26 H 5.777706 5.922658 4.814821 3.122284 2.365847 27 H 6.082421 7.157962 7.047999 5.157832 3.860803 28 H 4.418261 6.041339 6.486939 5.414707 4.914598 29 H 3.268082 3.128155 4.047902 2.944960 3.524302 30 H 4.488861 5.160546 5.605087 3.665524 2.912657 26 27 28 29 30 26 H 0.000000 27 H 3.083586 0.000000 28 H 3.838863 2.399213 0.000000 29 H 4.840166 5.202164 4.898367 0.000000 30 H 3.930249 3.117859 3.572416 2.396818 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): 1.7097694 0.7263803 0.6213481 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 420.9061077629 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\TS IRC.chk" B after Tr= 0.000036 -0.000139 -0.000018 Rot= 1.000000 0.000044 -0.000026 -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) = 0.137855319787E-01 A.U. after 11 cycles NFock= 10 Conv=0.55D-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=8.06D-03 Max=6.99D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.55D-04 Max=1.27D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.44D-04 Max=2.07D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.10D-05 Max=4.85D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.27D-06 Max=7.34D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.08D-06 Max=1.34D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=2.03D-07 Max=1.78D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 30 RMS=2.88D-08 Max=2.86D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.08D-09 Max=2.75D-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 0.001102826 0.000183219 0.001392068 2 6 -0.000012028 0.000121574 0.000120927 3 6 -0.000281645 0.000335677 -0.000331174 4 6 -0.000974416 0.000330477 -0.001669577 5 6 -0.000407369 -0.000258331 -0.000728986 6 6 0.000808779 0.000668928 0.000691300 7 1 0.000124633 -0.000093762 0.000219963 8 1 -0.000133458 0.000150302 -0.000222447 9 1 -0.000066600 -0.000003258 -0.000116559 10 1 0.000116757 0.000038018 0.000131895 11 6 0.000107721 -0.000527570 -0.000910688 12 6 0.000154074 -0.001167254 -0.000299369 13 6 -0.000059733 -0.000636968 0.000119972 14 6 -0.000304134 0.000273430 0.001423426 15 6 -0.000221409 0.000409382 0.000487227 16 6 0.000028757 0.000469973 -0.000272472 17 1 0.000001337 -0.000023006 -0.000133396 18 1 0.000022865 -0.000137995 0.000013293 19 1 0.000034288 -0.000116824 0.000016764 20 1 -0.000037557 -0.000058395 0.000222258 21 1 -0.000037379 0.000136932 0.000165259 22 1 -0.000053422 -0.000013347 -0.000056369 23 1 0.000021521 -0.000131721 -0.000068511 24 1 0.000008245 -0.000084311 -0.000101097 25 1 0.000183231 0.000131091 0.000157982 26 1 0.000083954 0.000174842 0.000004683 27 1 -0.000022410 -0.000144470 -0.000028713 28 1 -0.000127911 -0.000097253 -0.000222395 29 1 -0.000003458 0.000106031 -0.000049117 30 1 -0.000056057 -0.000035412 0.000043853 ------------------------------------------------------------------- Cartesian Forces: Max 0.001669577 RMS 0.000425776 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 = 0.000000007 at pt 24 Maximum DWI gradient std dev = 0.007249743 at pt 71 Point Number: 60 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17538 NET REACTION COORDINATE UP TO THIS POINT = 10.52119 # 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 -1.832399 -1.379514 -0.009346 2 6 0 -0.841914 -0.701778 -0.944584 3 6 0 -0.523356 0.759672 -0.596815 4 6 0 -1.508382 1.734354 -0.100992 5 6 0 -2.804177 0.988704 0.285522 6 6 0 -2.520509 -0.376256 0.937349 7 1 0 -2.598876 -1.909155 -0.606526 8 1 0 -1.095668 2.267106 0.781592 9 1 0 -3.399412 1.613760 0.975290 10 1 0 -3.467322 -0.812044 1.306133 11 6 0 1.325102 -1.615519 0.380010 12 6 0 2.157948 -0.638049 1.240502 13 6 0 2.981001 0.360032 0.404222 14 6 0 2.069976 1.305731 -0.414020 15 6 0 0.808534 0.594457 -0.672899 16 6 0 0.722855 -0.929953 -0.849578 17 1 0 1.960774 -2.460126 0.058650 18 1 0 1.476387 -0.072628 1.906580 19 1 0 3.636927 0.952546 1.065722 20 1 0 1.890195 2.250255 0.135066 21 1 0 2.565482 1.591716 -1.363270 22 1 0 3.646837 -0.196613 -0.281133 23 1 0 2.831031 -1.213262 1.901084 24 1 0 0.520596 -2.055129 1.003450 25 1 0 -1.321437 -2.159915 0.590366 26 1 0 -1.880147 -0.223297 1.828158 27 1 0 -3.425140 0.841833 -0.618667 28 1 0 -1.724790 2.517273 -0.854192 29 1 0 1.152168 -1.328908 -1.779808 30 1 0 -1.180518 -0.816504 -1.992679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521531 0.000000 3 C 2.575816 1.535662 0.000000 4 C 3.132022 2.662811 1.471774 0.000000 5 C 2.576773 2.867292 2.456240 1.544174 0.000000 6 C 1.541510 2.542698 2.762718 2.560709 1.538981 7 H 1.106630 2.158462 3.380904 3.836652 3.038994 8 H 3.803445 3.443595 2.121298 1.110456 2.190753 9 H 3.519194 3.948218 3.387134 2.179202 1.104889 10 H 2.173817 3.459863 3.841671 3.507363 2.173500 11 C 3.190158 2.699154 3.164256 4.413801 4.882812 12 C 4.246735 3.711850 3.538184 4.568355 5.308577 13 C 5.134771 4.190632 3.666375 4.722135 5.820447 14 C 4.754244 3.576408 2.656495 3.617506 4.934291 15 C 3.363241 2.116132 1.344253 2.644719 3.758414 16 C 2.727163 1.584170 2.114655 3.554902 4.172487 17 H 3.944681 3.457359 4.119179 5.445566 5.886481 18 H 4.040642 3.728201 3.310390 4.025466 4.698668 19 H 6.042169 5.180554 4.484327 5.333540 6.488285 20 H 5.201325 4.164680 2.929627 3.445606 4.863257 21 H 5.477470 4.128652 3.289480 4.267324 5.649370 22 H 5.612054 4.565550 4.290064 5.507937 6.583438 23 H 5.042317 4.674395 4.624271 5.614913 6.262129 24 H 2.649301 2.735476 3.402027 4.438099 4.564477 25 H 1.108946 2.170755 3.251203 3.959578 3.493601 26 H 2.171530 2.999161 2.947473 2.773486 2.168526 27 H 2.800443 3.026881 2.903029 2.176820 1.106673 28 H 3.988771 3.339150 2.144492 1.107747 2.191015 29 H 3.470553 2.251057 2.927290 4.390959 5.028875 30 H 2.162299 1.107393 2.205591 3.192624 3.329451 6 7 8 9 10 6 C 0.000000 7 H 2.177032 0.000000 8 H 3.006958 4.650555 0.000000 9 H 2.175793 3.943847 2.402419 0.000000 10 H 1.105608 2.369834 3.921869 2.449203 0.000000 11 C 4.078618 4.056733 4.593057 5.753576 4.946778 12 C 4.695572 5.258764 4.385948 6.002102 5.628343 13 C 5.576106 6.107851 4.516478 6.527451 6.615745 14 C 5.072261 5.671925 3.517817 5.651484 6.172971 15 C 3.823311 4.228820 2.922205 4.632744 4.917088 16 C 3.744208 3.471571 4.023547 5.176264 4.713659 17 H 5.019613 4.640737 5.675492 6.794731 5.808323 18 H 4.123927 5.127992 3.654507 5.242578 5.034633 19 H 6.300493 7.061939 4.919985 7.067917 7.324065 20 H 5.195818 6.164609 3.055104 5.393611 6.281088 21 H 5.918874 6.284851 4.296581 6.406974 7.021290 22 H 6.289128 6.484413 5.448913 7.382796 7.315014 23 H 5.501667 6.021317 5.365183 6.904170 6.339100 24 H 3.474378 3.513465 4.619876 5.369172 4.188122 25 H 2.177064 1.768412 4.436897 4.325133 2.633230 26 H 1.107701 3.047356 2.812972 2.531863 1.771514 27 H 2.173312 2.872419 3.068969 1.771224 2.538099 28 H 3.495039 4.518697 1.770358 2.639640 4.334486 29 H 4.666802 3.972859 4.954277 6.080029 5.579415 30 H 3.251839 2.264298 4.148787 4.431536 4.013932 11 12 13 14 15 11 C 0.000000 12 C 1.545809 0.000000 13 C 2.577865 1.540436 0.000000 14 C 3.117535 2.554107 1.547202 0.000000 15 C 2.501890 2.645957 2.436136 1.471110 0.000000 16 C 1.531205 2.552084 2.887092 2.646267 1.537004 17 H 1.104858 2.180738 3.018870 3.796976 3.345639 18 H 2.175733 1.108101 2.169825 2.763586 2.746769 19 H 3.522739 2.178972 1.104036 2.183967 3.339287 20 H 3.914528 3.104187 2.198919 1.107223 2.136461 21 H 3.855376 3.452182 2.194021 1.108327 2.134949 22 H 2.800153 2.174173 1.105850 2.182015 2.972413 23 H 2.177911 1.104663 2.176773 3.504888 3.739482 24 H 1.108677 2.178356 3.499382 3.962977 3.148549 25 H 2.710127 3.852905 4.989565 4.951886 3.703941 26 H 3.782729 4.101654 5.098884 4.792573 3.762048 27 H 5.440656 6.067737 6.505158 5.518458 4.241241 28 H 5.282524 5.423969 5.327453 4.007721 3.185564 29 H 2.185605 3.257476 3.311667 3.106296 2.245588 30 H 3.542064 4.650878 4.944453 4.190675 2.772897 16 17 18 19 20 16 C 0.000000 17 H 2.167660 0.000000 18 H 2.983157 3.057715 0.000000 19 H 3.962827 3.933194 2.534947 0.000000 20 H 3.527879 4.711530 2.950472 2.366694 0.000000 21 H 3.165118 4.336468 3.827283 2.730666 1.770508 22 H 3.067668 2.842842 3.084204 1.770504 3.040753 23 H 3.477185 2.388845 1.770914 2.457239 3.999993 24 H 2.177302 1.769401 2.378969 4.331456 4.600677 25 H 2.786642 3.338526 3.730550 5.873564 5.474621 26 H 3.800691 4.784060 3.360829 5.692277 4.816689 27 H 4.516460 6.353720 5.589104 7.261007 5.550185 28 H 4.227807 6.260284 4.957518 5.906136 3.757399 29 H 1.099456 2.305087 3.908046 4.413174 4.125753 30 H 2.223147 4.095993 4.776685 5.974206 4.833383 21 22 23 24 25 21 H 0.000000 22 H 2.353396 0.000000 23 H 4.312126 2.541886 0.000000 24 H 4.804415 3.857152 2.617747 0.000000 25 H 5.744526 5.412745 4.456133 1.890688 0.000000 26 H 5.765683 5.915858 4.814618 3.130386 2.365328 27 H 6.083117 7.155778 7.050690 5.156790 3.859769 28 H 4.418399 6.045490 6.501072 5.422126 4.911774 29 H 3.271240 3.122738 4.047335 2.944963 3.525198 30 H 4.497577 5.159168 5.604582 3.661252 2.914916 26 27 28 29 30 26 H 0.000000 27 H 3.083579 0.000000 28 H 3.837949 2.398700 0.000000 29 H 4.840943 5.197318 4.891499 0.000000 30 H 3.929398 3.110678 3.564611 2.397770 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): 1.7097676 0.7267997 0.6213044 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 420.9331110362 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\TS IRC.chk" B after Tr= 0.000037 -0.000128 -0.000019 Rot= 1.000000 0.000041 -0.000026 -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) = 0.135468902575E-01 A.U. after 11 cycles NFock= 10 Conv=0.54D-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=8.06D-03 Max=6.99D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.54D-04 Max=1.27D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.44D-04 Max=2.06D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.09D-05 Max=4.85D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.27D-06 Max=7.29D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.08D-06 Max=1.34D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=2.02D-07 Max=1.78D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 30 RMS=2.88D-08 Max=2.86D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.08D-09 Max=2.75D-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 0.001016982 0.000193244 0.001321770 2 6 -0.000014547 0.000090899 0.000126615 3 6 -0.000273149 0.000296260 -0.000321407 4 6 -0.000912451 0.000301436 -0.001602685 5 6 -0.000381807 -0.000220267 -0.000688955 6 6 0.000747174 0.000666250 0.000647725 7 1 0.000115874 -0.000084029 0.000208530 8 1 -0.000125381 0.000140510 -0.000215376 9 1 -0.000060837 -0.000000439 -0.000109631 10 1 0.000108604 0.000040896 0.000123904 11 6 0.000148241 -0.000518802 -0.000885354 12 6 0.000186170 -0.001126596 -0.000301015 13 6 -0.000061265 -0.000567453 0.000123429 14 6 -0.000323571 0.000269620 0.001383135 15 6 -0.000217974 0.000368381 0.000469872 16 6 0.000029439 0.000427690 -0.000250408 17 1 0.000006202 -0.000020683 -0.000130634 18 1 0.000025263 -0.000136739 0.000013435 19 1 0.000029609 -0.000106575 0.000017779 20 1 -0.000041908 -0.000058616 0.000214238 21 1 -0.000039571 0.000133844 0.000163024 22 1 -0.000049141 -0.000004903 -0.000052766 23 1 0.000026248 -0.000126273 -0.000069768 24 1 0.000014336 -0.000083919 -0.000097277 25 1 0.000167601 0.000125096 0.000148899 26 1 0.000076905 0.000167234 0.000002905 27 1 -0.000021579 -0.000133410 -0.000025120 28 1 -0.000118575 -0.000095642 -0.000211582 29 1 -0.000004557 0.000100212 -0.000046324 30 1 -0.000052335 -0.000037224 0.000043042 ------------------------------------------------------------------- Cartesian Forces: Max 0.001602685 RMS 0.000405906 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 = 0.000000007 at pt 24 Maximum DWI gradient std dev = 0.007534539 at pt 71 Point Number: 61 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17538 NET REACTION COORDINATE UP TO THIS POINT = 10.69657 # 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 -1.826578 -1.378284 -0.001645 2 6 0 -0.841953 -0.701270 -0.943838 3 6 0 -0.524933 0.761263 -0.598725 4 6 0 -1.513674 1.736019 -0.110351 5 6 0 -2.806388 0.987540 0.281526 6 6 0 -2.516227 -0.372342 0.941086 7 1 0 -2.592105 -1.915592 -0.592972 8 1 0 -1.103639 2.277647 0.767951 9 1 0 -3.403696 1.614213 0.967965 10 1 0 -3.460402 -0.809513 1.314851 11 6 0 1.326087 -1.618592 0.374824 12 6 0 2.159151 -0.644644 1.238710 13 6 0 2.980634 0.356812 0.404997 14 6 0 2.067966 1.307294 -0.405895 15 6 0 0.807244 0.596518 -0.670154 16 6 0 0.723016 -0.927506 -0.851013 17 1 0 1.961536 -2.461802 0.049384 18 1 0 1.478109 -0.082113 1.907743 19 1 0 3.639115 0.945509 1.067345 20 1 0 1.886885 2.247244 0.150627 21 1 0 2.563043 1.601437 -1.352866 22 1 0 3.643890 -0.197069 -0.285122 23 1 0 2.833183 -1.222196 1.896263 24 1 0 0.521761 -2.061157 0.996773 25 1 0 -1.309454 -2.152235 0.601541 26 1 0 -1.874223 -0.211598 1.829349 27 1 0 -3.427373 0.832655 -0.621300 28 1 0 -1.733316 2.511790 -0.870003 29 1 0 1.151944 -1.322126 -1.783377 30 1 0 -1.184201 -0.819196 -1.990123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521697 0.000000 3 C 2.574577 1.535776 0.000000 4 C 3.131870 2.662008 1.471825 0.000000 5 C 2.576303 2.865764 2.455826 1.544311 0.000000 6 C 1.541517 2.542504 2.760676 2.560433 1.538991 7 H 1.106525 2.158870 3.382128 3.837994 3.039546 8 H 3.805358 3.445671 2.121821 1.110362 2.190968 9 H 3.518875 3.947021 3.386638 2.179400 1.104850 10 H 2.173946 3.459720 3.840064 3.507233 2.173682 11 C 3.184144 2.698285 3.168245 4.421883 4.886510 12 C 4.238248 3.711246 3.543592 4.580083 5.313832 13 C 5.126910 4.189399 3.668793 4.729334 5.822602 14 C 4.747970 3.576498 2.656776 3.619295 4.932963 15 C 3.359132 2.116367 1.344224 2.645468 3.757251 16 C 2.724896 1.583959 2.114939 3.556083 4.172138 17 H 3.940358 3.456228 4.121980 5.451999 5.889393 18 H 4.030730 3.727943 3.317505 4.040924 4.705917 19 H 6.034613 5.180416 4.488767 5.344446 6.493365 20 H 5.192056 4.163910 2.930278 3.448661 4.861152 21 H 5.474788 4.130830 3.287889 4.263986 5.646140 22 H 5.603717 4.561898 4.289036 5.510702 6.582589 23 H 5.033865 4.673774 4.629905 5.627851 6.268579 24 H 2.641563 2.734041 3.406940 4.448287 4.569760 25 H 1.109167 2.170726 3.247242 3.958157 3.493051 26 H 2.171627 2.999321 2.943227 2.772299 2.168553 27 H 2.799065 3.023467 2.903406 2.177011 1.106664 28 H 3.986906 3.335227 2.144325 1.107762 2.191082 29 H 3.471213 2.250758 2.925034 4.388255 5.026607 30 H 2.163162 1.107137 2.206462 3.189235 3.325083 6 7 8 9 10 6 C 0.000000 7 H 2.177317 0.000000 8 H 3.007960 4.653052 0.000000 9 H 2.175942 3.943948 2.402168 0.000000 10 H 1.105570 2.370050 3.922242 2.449080 0.000000 11 C 4.078868 4.046859 4.608556 5.759660 4.944566 12 C 4.692749 5.248315 4.405360 6.010075 5.622487 13 C 5.570865 6.100425 4.527983 6.531283 6.608714 14 C 5.064619 5.669062 3.518320 5.649848 6.164795 15 C 3.818409 4.227556 2.923322 4.631539 4.912227 16 C 3.743330 3.468851 4.028736 5.176752 4.712310 17 H 5.021089 4.631049 5.689816 6.800249 5.807656 18 H 4.119876 5.116822 3.678724 5.252878 5.026880 19 H 6.296102 7.054832 4.935376 7.075184 7.317411 20 H 5.184057 6.159829 3.053726 5.390641 6.268385 21 H 5.912445 6.286691 4.289484 6.402217 7.015075 22 H 6.283418 6.475780 5.456391 7.383727 7.307938 23 H 5.500073 6.009230 5.387073 6.914161 6.333843 24 H 3.476286 3.499235 4.638911 5.377582 4.186336 25 H 2.177064 1.768631 4.437781 4.325071 2.634063 26 H 1.107708 3.047390 2.813664 2.532757 1.771489 27 H 2.173305 2.872514 3.068837 1.771201 2.538993 28 H 3.494455 4.518405 1.770370 2.640822 4.334451 29 H 4.666933 3.973308 4.955329 6.078307 5.579921 30 H 3.250532 2.266343 4.147758 4.426954 4.012983 11 12 13 14 15 11 C 0.000000 12 C 1.545597 0.000000 13 C 2.576947 1.540398 0.000000 14 C 3.117806 2.554036 1.547231 0.000000 15 C 2.503575 2.647999 2.436603 1.471209 0.000000 16 C 1.531003 2.551360 2.885113 2.646007 1.537028 17 H 1.104857 2.180736 3.018212 3.797984 3.347154 18 H 2.175711 1.108091 2.169904 2.762482 2.748846 19 H 3.521973 2.179046 1.104022 2.183995 3.340687 20 H 3.912728 3.101784 2.198801 1.107255 2.136399 21 H 3.857921 3.453154 2.193982 1.108320 2.135132 22 H 2.797940 2.174128 1.105873 2.182024 2.970621 23 H 2.177900 1.104655 2.176897 3.504827 3.741477 24 H 1.108884 2.178552 3.498975 3.962914 3.150140 25 H 2.698565 3.835367 4.973812 4.938647 3.695032 26 H 3.786456 4.099328 5.091317 4.779561 3.753776 27 H 5.440244 6.070527 6.507094 5.520003 4.241477 28 H 5.288629 5.437007 5.337686 4.014468 3.187892 29 H 2.185418 3.256756 3.309369 3.106509 2.244833 30 H 3.540275 4.651219 4.946256 4.196228 2.777124 16 17 18 19 20 16 C 0.000000 17 H 2.167650 0.000000 18 H 2.982548 3.057797 0.000000 19 H 3.961302 3.931956 2.536183 0.000000 20 H 3.526601 4.710725 2.946262 2.367529 0.000000 21 H 3.167509 4.340279 3.826616 2.728661 1.770521 22 H 3.063540 2.840990 3.084231 1.770501 3.041646 23 H 3.476662 2.389008 1.770917 2.456741 3.997466 24 H 2.177150 1.769467 2.379303 4.331618 4.598026 25 H 2.782231 3.331679 3.709727 5.856733 5.456676 26 H 3.800330 4.790066 3.355747 5.684755 4.796868 27 H 4.514052 6.351661 5.594337 7.266327 5.553222 28 H 4.226427 6.263691 4.975687 5.921957 3.770614 29 H 1.099549 2.305063 3.907478 4.410760 4.125641 30 H 2.224135 4.093092 4.777504 5.977179 4.839156 21 22 23 24 25 21 H 0.000000 22 H 2.354343 0.000000 23 H 4.313087 2.542945 0.000000 24 H 4.806478 3.855615 2.618322 0.000000 25 H 5.736374 5.398561 4.438775 1.875594 0.000000 26 H 5.753513 5.909379 4.815128 3.139234 2.364856 27 H 6.083691 7.153748 7.053730 5.156352 3.858819 28 H 4.418212 6.049326 6.515198 5.429740 4.908995 29 H 3.274715 3.117742 4.046765 2.944917 3.526386 30 H 4.506373 5.157958 5.604086 3.657092 2.917088 26 27 28 29 30 26 H 0.000000 27 H 3.083572 0.000000 28 H 3.837082 2.398161 0.000000 29 H 4.841771 5.192653 4.884454 0.000000 30 H 3.928571 3.103887 3.556918 2.398594 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): 1.7097596 0.7271815 0.6212355 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 420.9563175465 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\TS IRC.chk" B after Tr= 0.000038 -0.000118 -0.000020 Rot= 1.000000 0.000037 -0.000026 -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) = 0.133195593139E-01 A.U. after 11 cycles NFock= 10 Conv=0.59D-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=8.06D-03 Max=7.00D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.54D-04 Max=1.27D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.43D-04 Max=2.05D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.09D-05 Max=4.85D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.26D-06 Max=7.24D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.08D-06 Max=1.34D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=2.02D-07 Max=1.78D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 29 RMS=2.88D-08 Max=2.86D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.08D-09 Max=2.75D-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 0.000935059 0.000200957 0.001252365 2 6 -0.000016644 0.000063775 0.000131525 3 6 -0.000264141 0.000260297 -0.000310252 4 6 -0.000853453 0.000274152 -0.001535178 5 6 -0.000357898 -0.000185629 -0.000650455 6 6 0.000688502 0.000660232 0.000605637 7 1 0.000107342 -0.000074905 0.000197204 8 1 -0.000117700 0.000131063 -0.000208105 9 1 -0.000055515 0.000002054 -0.000103028 10 1 0.000100824 0.000043222 0.000116207 11 6 0.000183558 -0.000507962 -0.000858424 12 6 0.000214447 -0.001084370 -0.000301421 13 6 -0.000061505 -0.000503425 0.000125614 14 6 -0.000338485 0.000263824 0.001339970 15 6 -0.000213862 0.000330545 0.000452884 16 6 0.000029640 0.000388359 -0.000228949 17 1 0.000010446 -0.000018371 -0.000127523 18 1 0.000027420 -0.000134940 0.000013329 19 1 0.000025418 -0.000096981 0.000018539 20 1 -0.000045328 -0.000058717 0.000205801 21 1 -0.000041413 0.000130118 0.000160307 22 1 -0.000045113 0.000002569 -0.000049218 23 1 0.000030315 -0.000120668 -0.000070610 24 1 0.000019804 -0.000083082 -0.000093453 25 1 0.000152780 0.000118984 0.000140021 26 1 0.000070291 0.000159610 0.000001243 27 1 -0.000020758 -0.000122974 -0.000021840 28 1 -0.000109734 -0.000093828 -0.000200823 29 1 -0.000005563 0.000094616 -0.000043521 30 1 -0.000048734 -0.000038525 0.000042156 ------------------------------------------------------------------- Cartesian Forces: Max 0.001535178 RMS 0.000386576 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 = 0.000000006 at pt 24 Maximum DWI gradient std dev = 0.007840264 at pt 71 Point Number: 62 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17538 NET REACTION COORDINATE UP TO THIS POINT = 10.87195 # 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 -1.820964 -1.376954 0.006014 2 6 0 -0.842009 -0.700899 -0.943026 3 6 0 -0.526533 0.762721 -0.600659 4 6 0 -1.518875 1.737603 -0.119761 5 6 0 -2.808569 0.986522 0.277563 6 6 0 -2.512086 -0.368276 0.944756 7 1 0 -2.585558 -1.921676 -0.579524 8 1 0 -1.111466 2.288044 0.754157 9 1 0 -3.407809 1.614848 0.960738 10 1 0 -3.453675 -0.806689 1.323449 11 6 0 1.327328 -1.621746 0.369547 12 6 0 2.160581 -0.651307 1.236828 13 6 0 2.980254 0.353813 0.405821 14 6 0 2.065775 1.308892 -0.397634 15 6 0 0.805916 0.598455 -0.667375 16 6 0 0.723184 -0.925172 -0.852389 17 1 0 1.962645 -2.463414 0.039880 18 1 0 1.480045 -0.091907 1.908979 19 1 0 3.641105 0.938793 1.069083 20 1 0 1.883173 2.244117 0.166375 21 1 0 2.560387 1.611382 -1.342206 22 1 0 3.641095 -0.197028 -0.289068 23 1 0 2.835738 -1.231184 1.891166 24 1 0 0.523340 -2.067427 0.990065 25 1 0 -1.297953 -2.144568 0.612600 26 1 0 -1.868493 -0.199865 1.830454 27 1 0 -3.429638 0.823760 -0.623806 28 1 0 -1.741636 2.506161 -0.885832 29 1 0 1.151642 -1.315410 -1.786930 30 1 0 -1.187811 -0.822109 -1.987503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521868 0.000000 3 C 2.573288 1.535878 0.000000 4 C 3.131700 2.661242 1.471870 0.000000 5 C 2.575873 2.864365 2.455412 1.544441 0.000000 6 C 1.541531 2.542345 2.758602 2.560155 1.539003 7 H 1.106426 2.159258 3.383196 3.839208 3.040057 8 H 3.807272 3.447726 2.122330 1.110270 2.191177 9 H 3.518587 3.945926 3.386123 2.179591 1.104812 10 H 2.174070 3.459610 3.838411 3.507097 2.173855 11 C 3.178651 2.697560 3.172346 4.430070 4.890518 12 C 4.230150 3.710764 3.549143 4.591909 5.319316 13 C 5.119287 4.188257 3.671207 4.736378 5.824709 14 C 4.741671 3.576579 2.656987 3.620873 4.931433 15 C 3.355025 2.116591 1.344193 2.646167 3.756063 16 C 2.722802 1.583774 2.115217 3.557238 4.171887 17 H 3.936653 3.455234 4.124832 5.458481 5.892625 18 H 4.021105 3.727833 3.324910 4.056651 4.713463 19 H 6.027189 5.180297 4.493133 5.355076 6.498236 20 H 5.182519 4.162992 2.930794 3.451429 4.858636 21 H 5.472119 4.133072 3.286212 4.260362 5.642675 22 H 5.595836 4.558482 4.288045 5.513325 6.581794 23 H 5.025925 4.673293 4.635699 5.640938 6.275359 24 H 2.634553 2.732840 3.412092 4.458768 4.575574 25 H 1.109377 2.170723 3.243365 3.956819 3.492554 26 H 2.171723 2.999483 2.939003 2.771165 2.168578 27 H 2.797794 3.020317 2.903839 2.177197 1.106654 28 H 3.985005 3.331341 2.144151 1.107777 2.191149 29 H 3.472005 2.250431 2.922693 4.385431 5.024369 30 H 2.163989 1.106889 2.207331 3.185937 3.320922 6 7 8 9 10 6 C 0.000000 7 H 2.177585 0.000000 8 H 3.009003 4.655469 0.000000 9 H 2.176088 3.944046 2.401887 0.000000 10 H 1.105533 2.370258 3.922679 2.448980 0.000000 11 C 4.079601 4.037495 4.624078 5.765983 4.942897 12 C 4.690333 5.238206 4.424822 6.018194 5.617074 13 C 5.565758 6.093194 4.539247 6.534944 6.601837 14 C 5.056848 5.666088 3.518554 5.647911 6.156471 15 C 3.813486 4.226213 2.924350 4.630258 4.907334 16 C 3.742571 3.466302 4.033818 5.177280 4.711100 17 H 5.023108 4.622044 5.704095 6.806024 5.807650 18 H 4.116213 5.105862 3.703203 5.263392 5.019497 19 H 6.291712 7.047802 4.950413 7.082088 7.310767 20 H 5.171922 6.154652 3.052094 5.387159 6.255252 21 H 5.905863 6.288476 4.281952 6.397103 7.008689 22 H 6.278000 6.467610 5.463583 7.384575 7.301209 23 H 5.499047 5.997627 5.409082 6.924411 6.329234 24 H 3.478933 3.485699 4.658151 5.386459 4.185362 25 H 2.177076 1.768831 4.438791 4.325032 2.634836 26 H 1.107716 3.047426 2.814462 2.533591 1.771466 27 H 2.173302 2.872604 3.068685 1.771178 2.539831 28 H 3.493857 4.517939 1.770382 2.642043 4.334394 29 H 4.667127 3.973921 4.956174 6.076568 5.580519 30 H 3.249279 2.268293 4.146755 4.422587 4.012079 11 12 13 14 15 11 C 0.000000 12 C 1.545393 0.000000 13 C 2.576105 1.540359 0.000000 14 C 3.118094 2.553985 1.547252 0.000000 15 C 2.505268 2.650097 2.437077 1.471300 0.000000 16 C 1.530796 2.550675 2.883272 2.645826 1.537046 17 H 1.104859 2.180732 3.017650 3.798993 3.348622 18 H 2.175679 1.108082 2.169972 2.761482 2.751118 19 H 3.521261 2.179108 1.104012 2.184010 3.342067 20 H 3.910900 3.099405 2.198675 1.107291 2.136311 21 H 3.860525 3.454131 2.193938 1.108313 2.135318 22 H 2.795910 2.174086 1.105896 2.182021 2.968863 23 H 2.177880 1.104650 2.177005 3.504773 3.743512 24 H 1.109085 2.178725 3.498595 3.962870 3.151806 25 H 2.687846 3.818501 4.958601 4.925609 3.686296 26 H 3.790681 4.097515 5.083944 4.766465 3.745522 27 H 5.440219 6.073577 6.509048 5.521419 4.241767 28 H 5.294727 5.450009 5.347637 4.020966 3.190156 29 H 2.185201 3.256087 3.307308 3.106887 2.244060 30 H 3.538507 4.651582 4.948086 4.201746 2.781310 16 17 18 19 20 16 C 0.000000 17 H 2.167625 0.000000 18 H 2.982000 3.057855 0.000000 19 H 3.959884 3.930840 2.537312 0.000000 20 H 3.525315 4.709901 2.942141 2.368349 0.000000 21 H 3.170069 4.344125 3.826034 2.726654 1.770533 22 H 3.059694 2.839350 3.084250 1.770498 3.042517 23 H 3.476150 2.389130 1.770924 2.456265 3.994997 24 H 2.176998 1.769535 2.379572 4.331750 4.595326 25 H 2.778150 3.325834 3.689348 5.840359 5.438680 26 H 3.800067 4.796606 3.351198 5.677315 4.776736 27 H 4.511868 6.350017 5.599860 7.271487 5.555876 28 H 4.224986 6.267002 4.994012 5.937360 3.783523 29 H 1.099649 2.304967 3.906987 4.408591 4.125623 30 H 2.225086 4.090176 4.778412 5.980127 4.844777 21 22 23 24 25 21 H 0.000000 22 H 2.355287 0.000000 23 H 4.314011 2.543914 0.000000 24 H 4.808605 3.854214 2.618868 0.000000 25 H 5.728457 5.385175 4.422262 1.861596 0.000000 26 H 5.741199 5.903215 4.816336 3.148795 2.364436 27 H 6.084147 7.151876 7.057111 5.156509 3.857947 28 H 4.417727 6.052863 6.529304 5.437538 4.906265 29 H 3.278484 3.113157 4.046191 2.944825 3.527855 30 H 4.515226 5.156911 5.603602 3.653049 2.919172 26 27 28 29 30 26 H 0.000000 27 H 3.083566 0.000000 28 H 3.836259 2.397599 0.000000 29 H 4.842636 5.188163 4.877237 0.000000 30 H 3.927762 3.097474 3.549336 2.399294 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): 1.7097502 0.7275238 0.6211415 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 420.9757083920 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\TS IRC.chk" B after Tr= 0.000039 -0.000107 -0.000021 Rot= 1.000000 0.000034 -0.000026 -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) = 0.131032511349E-01 A.U. after 11 cycles NFock= 10 Conv=0.55D-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=8.06D-03 Max=7.00D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.53D-04 Max=1.27D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.43D-04 Max=2.05D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.09D-05 Max=4.85D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.26D-06 Max=7.19D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.08D-06 Max=1.34D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=2.02D-07 Max=1.78D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 30 RMS=2.88D-08 Max=2.86D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.07D-09 Max=2.75D-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 0.000857189 0.000206451 0.001183891 2 6 -0.000018338 0.000040049 0.000135506 3 6 -0.000254674 0.000227654 -0.000297938 4 6 -0.000797271 0.000248546 -0.001467134 5 6 -0.000335465 -0.000154363 -0.000613392 6 6 0.000632828 0.000651016 0.000565004 7 1 0.000099085 -0.000066396 0.000186020 8 1 -0.000110396 0.000121942 -0.000200645 9 1 -0.000050606 0.000004220 -0.000096733 10 1 0.000093425 0.000045016 0.000108793 11 6 0.000213539 -0.000495077 -0.000829788 12 6 0.000238978 -0.001040722 -0.000300574 13 6 -0.000060628 -0.000444772 0.000126462 14 6 -0.000349149 0.000256295 0.001294210 15 6 -0.000209112 0.000295766 0.000436168 16 6 0.000029423 0.000351898 -0.000208138 17 1 0.000014041 -0.000016100 -0.000124042 18 1 0.000029355 -0.000132617 0.000013012 19 1 0.000021699 -0.000088042 0.000019035 20 1 -0.000047875 -0.000058694 0.000197016 21 1 -0.000042915 0.000125834 0.000157134 22 1 -0.000041364 0.000009097 -0.000045752 23 1 0.000033749 -0.000114933 -0.000071061 24 1 0.000024601 -0.000081783 -0.000089612 25 1 0.000138800 0.000112814 0.000131358 26 1 0.000064096 0.000151978 -0.000000311 27 1 -0.000019930 -0.000113143 -0.000018849 28 1 -0.000101369 -0.000091816 -0.000190117 29 1 -0.000006462 0.000089226 -0.000040708 30 1 -0.000045253 -0.000039347 0.000041186 ------------------------------------------------------------------- Cartesian Forces: Max 0.001467134 RMS 0.000367713 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 = 0.000000006 at pt 24 Maximum DWI gradient std dev = 0.008172166 at pt 71 Point Number: 63 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17538 NET REACTION COORDINATE UP TO THIS POINT = 11.04734 # 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 -1.815557 -1.375530 0.013623 2 6 0 -0.842080 -0.700656 -0.942148 3 6 0 -0.528155 0.764051 -0.602609 4 6 0 -1.523988 1.739109 -0.129213 5 6 0 -2.810721 0.985645 0.273632 6 6 0 -2.508085 -0.364068 0.948358 7 1 0 -2.579241 -1.927407 -0.566196 8 1 0 -1.119155 2.298296 0.740224 9 1 0 -3.411760 1.615659 0.953605 10 1 0 -3.447141 -0.803586 1.331925 11 6 0 1.328816 -1.624973 0.364189 12 6 0 2.162235 -0.658030 1.234857 13 6 0 2.979865 0.351029 0.406688 14 6 0 2.063411 1.310519 -0.389248 15 6 0 0.804552 0.600272 -0.664561 16 6 0 0.723359 -0.922945 -0.853704 17 1 0 1.964086 -2.464958 0.030156 18 1 0 1.482198 -0.101991 1.910280 19 1 0 3.642912 0.932393 1.070927 20 1 0 1.879086 2.240873 0.182283 21 1 0 2.557519 1.621522 -1.331307 22 1 0 3.638451 -0.196510 -0.292971 23 1 0 2.838685 -1.240212 1.885798 24 1 0 0.525322 -2.073920 0.983332 25 1 0 -1.286934 -2.136930 0.623532 26 1 0 -1.862953 -0.188108 1.831473 27 1 0 -3.431936 0.815143 -0.626192 28 1 0 -1.749754 2.500391 -0.901664 29 1 0 1.151263 -1.308761 -1.790459 30 1 0 -1.191344 -0.825224 -1.984823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522041 0.000000 3 C 2.571955 1.535969 0.000000 4 C 3.131516 2.660510 1.471912 0.000000 5 C 2.575482 2.863089 2.454997 1.544562 0.000000 6 C 1.541551 2.542219 2.756496 2.559874 1.539016 7 H 1.106333 2.159626 3.384114 3.840293 3.040521 8 H 3.809189 3.449762 2.122826 1.110180 2.191382 9 H 3.518330 3.944927 3.385590 2.179775 1.104776 10 H 2.174191 3.459529 3.836715 3.506955 2.174020 11 C 3.173673 2.696974 3.176550 4.438353 4.894823 12 C 4.222446 3.710402 3.554827 4.603824 5.325027 13 C 5.111906 4.187203 3.673619 4.743274 5.826777 14 C 4.735352 3.576647 2.657135 3.622256 4.929718 15 C 3.350925 2.116806 1.344161 2.646818 3.754853 16 C 2.720879 1.583614 2.115488 3.558368 4.171729 17 H 3.933552 3.454375 4.127730 5.465001 5.896162 18 H 4.011782 3.727870 3.332590 4.072632 4.721305 19 H 6.019907 5.180200 4.497428 5.365442 6.502914 20 H 5.172737 4.161933 2.931189 3.453941 4.855742 21 H 5.469456 4.135364 3.284454 4.256472 5.638986 22 H 5.588407 4.555300 4.287092 5.515815 6.581060 23 H 5.018498 4.672947 4.641643 5.654161 6.282461 24 H 2.628269 2.731870 3.417470 4.469520 4.581899 25 H 1.109577 2.170744 3.239577 3.955565 3.492110 26 H 2.171819 2.999644 2.934799 2.770081 2.168601 27 H 2.796622 3.017421 2.904326 2.177376 1.106644 28 H 3.983070 3.327494 2.143972 1.107792 2.191215 29 H 3.472922 2.250075 2.920270 4.382489 5.022159 30 H 2.164778 1.106650 2.208196 3.182726 3.316964 6 7 8 9 10 6 C 0.000000 7 H 2.177836 0.000000 8 H 3.010087 4.657806 0.000000 9 H 2.176229 3.944136 2.401575 0.000000 10 H 1.105498 2.370462 3.923174 2.448903 0.000000 11 C 4.080802 4.028647 4.639612 5.772536 4.941756 12 C 4.688325 5.228452 4.444327 6.026457 5.612103 13 C 5.560789 6.086168 4.550281 6.538446 6.595120 14 C 5.048961 5.663012 3.518542 5.645694 6.148013 15 C 3.808546 4.224795 2.925296 4.628905 4.902414 16 C 3.741925 3.463924 4.038794 5.177846 4.710020 17 H 5.025649 4.613721 5.718318 6.812042 5.808281 18 H 4.112947 5.095131 3.727927 5.274123 5.012495 19 H 6.287336 7.040867 4.965112 7.088653 7.304148 20 H 5.159444 6.149103 3.050253 5.383204 6.241723 21 H 5.899134 6.290199 4.274014 6.391647 7.002135 22 H 6.272868 6.459903 5.470500 7.385349 7.294823 23 H 5.498580 5.986522 5.431195 6.934915 6.325269 24 H 3.482294 3.472868 4.677572 5.395785 4.185179 25 H 2.177099 1.769014 4.439932 4.325015 2.635549 26 H 1.107723 3.047467 2.815362 2.534370 1.771443 27 H 2.173303 2.872677 3.068516 1.771156 2.540618 28 H 3.493246 4.517298 1.770394 2.643300 4.334317 29 H 4.667375 3.974695 4.956814 6.074808 5.581200 30 H 3.248080 2.270147 4.145778 4.418430 4.011223 11 12 13 14 15 11 C 0.000000 12 C 1.545196 0.000000 13 C 2.575336 1.540320 0.000000 14 C 3.118399 2.553952 1.547263 0.000000 15 C 2.506969 2.652247 2.437557 1.471385 0.000000 16 C 1.530584 2.550027 2.881566 2.645718 1.537061 17 H 1.104862 2.180724 3.017180 3.799999 3.350043 18 H 2.175637 1.108073 2.170029 2.760584 2.753576 19 H 3.520602 2.179156 1.104005 2.184013 3.343427 20 H 3.909048 3.097051 2.198541 1.107331 2.136198 21 H 3.863179 3.455113 2.193890 1.108305 2.135508 22 H 2.794061 2.174045 1.105919 2.182008 2.967141 23 H 2.177852 1.104647 2.177096 3.504727 3.745585 24 H 1.109277 2.178875 3.498240 3.962843 3.153541 25 H 2.677967 3.802320 4.943940 4.912784 3.677740 26 H 3.795378 4.096208 5.076768 4.753296 3.737287 27 H 5.440568 6.076882 6.511025 5.522715 4.242107 28 H 5.300812 5.462967 5.357317 4.027232 3.192359 29 H 2.184954 3.255465 3.305472 3.107416 2.243270 30 H 3.536759 4.651966 4.949938 4.207219 2.785450 16 17 18 19 20 16 C 0.000000 17 H 2.167584 0.000000 18 H 2.981511 3.057891 0.000000 19 H 3.958570 3.929842 2.538336 0.000000 20 H 3.524021 4.709057 2.938113 2.369154 0.000000 21 H 3.172785 4.347996 3.825532 2.724647 1.770543 22 H 3.056124 2.837916 3.084263 1.770497 3.043365 23 H 3.475649 2.389212 1.770933 2.455811 3.992587 24 H 2.176848 1.769604 2.379779 4.331854 4.592581 25 H 2.774394 3.320968 3.669440 5.824456 5.420660 26 H 3.799891 4.803647 3.347187 5.669965 4.756326 27 H 4.509899 6.348772 5.605670 7.276498 5.558174 28 H 4.223484 6.270215 5.012478 5.952359 3.796152 29 H 1.099757 2.304803 3.906569 4.406655 4.125693 30 H 2.225998 4.087249 4.779406 5.983047 4.850242 21 22 23 24 25 21 H 0.000000 22 H 2.356225 0.000000 23 H 4.314897 2.544793 0.000000 24 H 4.810787 3.852946 2.619383 0.000000 25 H 5.720767 5.372581 4.406604 1.848702 0.000000 26 H 5.728744 5.897354 4.818224 3.159033 2.364070 27 H 6.084489 7.150164 7.060826 5.157242 3.857146 28 H 4.416968 6.056116 6.543381 5.445503 4.903588 29 H 3.282520 3.108967 4.045610 2.944688 3.529592 30 H 4.524116 5.156022 5.603129 3.649127 2.921168 26 27 28 29 30 26 H 0.000000 27 H 3.083560 0.000000 28 H 3.835476 2.397015 0.000000 29 H 4.843527 5.183840 4.869856 0.000000 30 H 3.926970 3.091430 3.541860 2.399873 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): 1.7097444 0.7278255 0.6210224 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 420.9913079552 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\TS IRC.chk" B after Tr= 0.000040 -0.000098 -0.000023 Rot= 1.000000 0.000030 -0.000026 -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) = 0.128977153789E-01 A.U. after 11 cycles NFock= 10 Conv=0.55D-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=8.06D-03 Max=7.00D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.53D-04 Max=1.27D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.43D-04 Max=2.04D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.09D-05 Max=4.85D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.26D-06 Max=7.14D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.08D-06 Max=1.34D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=2.02D-07 Max=1.78D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 30 RMS=2.88D-08 Max=2.86D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.07D-09 Max=2.79D-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 0.000783513 0.000209824 0.001116420 2 6 -0.000019654 0.000019566 0.000138436 3 6 -0.000244794 0.000198193 -0.000284702 4 6 -0.000743756 0.000224545 -0.001398634 5 6 -0.000314331 -0.000126391 -0.000577665 6 6 0.000580165 0.000638739 0.000525782 7 1 0.000091154 -0.000058509 0.000175016 8 1 -0.000103448 0.000113130 -0.000193006 9 1 -0.000046079 0.000006057 -0.000090722 10 1 0.000086409 0.000046304 0.000101645 11 6 0.000238102 -0.000480195 -0.000799383 12 6 0.000259831 -0.000995814 -0.000298460 13 6 -0.000058815 -0.000391354 0.000125931 14 6 -0.000355829 0.000247279 0.001246133 15 6 -0.000203752 0.000263938 0.000419627 16 6 0.000028850 0.000318212 -0.000188032 17 1 0.000016964 -0.000013901 -0.000120176 18 1 0.000031082 -0.000129786 0.000012520 19 1 0.000018430 -0.000079757 0.000019257 20 1 -0.000049612 -0.000058549 0.000187947 21 1 -0.000044086 0.000121071 0.000153540 22 1 -0.000037910 0.000014716 -0.000042393 23 1 0.000036575 -0.000109096 -0.000071145 24 1 0.000028684 -0.000080009 -0.000085737 25 1 0.000125690 0.000106647 0.000122920 26 1 0.000058301 0.000144348 -0.000001759 27 1 -0.000019087 -0.000103896 -0.000016128 28 1 -0.000093456 -0.000089613 -0.000179470 29 1 -0.000007241 0.000084029 -0.000037884 30 1 -0.000041899 -0.000039728 0.000040123 ------------------------------------------------------------------- Cartesian Forces: Max 0.001398634 RMS 0.000349247 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 = 0.000000006 at pt 24 Maximum DWI gradient std dev = 0.008536145 at pt 71 Point Number: 64 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17538 NET REACTION COORDINATE UP TO THIS POINT = 11.22272 # 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 -1.810357 -1.374017 0.021176 2 6 0 -0.842167 -0.700535 -0.941205 3 6 0 -0.529796 0.765259 -0.604569 4 6 0 -1.529014 1.740535 -0.138698 5 6 0 -2.812848 0.984903 0.269732 6 6 0 -2.504224 -0.359727 0.951888 7 1 0 -2.573159 -1.932793 -0.553002 8 1 0 -1.126710 2.308398 0.726166 9 1 0 -3.415558 1.616639 0.946564 10 1 0 -3.440798 -0.800217 1.340280 11 6 0 1.330539 -1.628264 0.358759 12 6 0 2.164110 -0.664802 1.232800 13 6 0 2.979474 0.348450 0.407594 14 6 0 2.060887 1.312166 -0.380748 15 6 0 0.803153 0.601974 -0.661709 16 6 0 0.723537 -0.920822 -0.854955 17 1 0 1.965837 -2.466434 0.020231 18 1 0 1.484571 -0.112345 1.911639 19 1 0 3.644550 0.926296 1.072864 20 1 0 1.874653 2.237510 0.198331 21 1 0 2.554444 1.631831 -1.320183 22 1 0 3.635954 -0.195540 -0.296833 23 1 0 2.842017 -1.249269 1.880167 24 1 0 0.527688 -2.080614 0.976585 25 1 0 -1.276392 -2.129331 0.634330 26 1 0 -1.857598 -0.176337 1.832404 27 1 0 -3.434266 0.806796 -0.628465 28 1 0 -1.757675 2.494485 -0.917485 29 1 0 1.150809 -1.302176 -1.793957 30 1 0 -1.194799 -0.828527 -1.982085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522218 0.000000 3 C 2.570583 1.536050 0.000000 4 C 3.131318 2.659812 1.471950 0.000000 5 C 2.575126 2.861932 2.454582 1.544677 0.000000 6 C 1.541577 2.542122 2.754363 2.559592 1.539030 7 H 1.106245 2.159975 3.384889 3.841253 3.040936 8 H 3.811111 3.451778 2.123309 1.110092 2.191582 9 H 3.518102 3.944022 3.385038 2.179953 1.104741 10 H 2.174308 3.459478 3.834981 3.506810 2.174177 11 C 3.169200 2.696523 3.180848 4.446719 4.899411 12 C 4.215140 3.710159 3.560636 4.615823 5.330961 13 C 5.104772 4.186236 3.676028 4.750031 5.828815 14 C 4.729023 3.576703 2.657225 3.623462 4.927832 15 C 3.346836 2.117009 1.344128 2.647426 3.753623 16 C 2.719120 1.583476 2.115752 3.559471 4.171658 17 H 3.931033 3.453643 4.130666 5.471547 5.899984 18 H 4.002776 3.728055 3.340534 4.088855 4.729442 19 H 6.012778 5.180124 4.501653 5.375559 6.507415 20 H 5.162733 4.160741 2.931476 3.456229 4.852504 21 H 5.466796 4.137696 3.282619 4.252335 5.635084 22 H 5.581420 4.552341 4.286177 5.518178 6.580387 23 H 5.011586 4.672736 4.647726 5.667508 6.289875 24 H 2.622697 2.731124 3.423056 4.480520 4.588706 25 H 1.109764 2.170788 3.235881 3.954397 3.491717 26 H 2.171915 2.999798 2.930614 2.769044 2.168623 27 H 2.795543 3.014768 2.904865 2.177550 1.106634 28 H 3.981101 3.323683 2.143788 1.107807 2.191281 29 H 3.473957 2.249692 2.917767 4.379432 5.019972 30 H 2.165532 1.106419 2.209057 3.179601 3.313200 6 7 8 9 10 6 C 0.000000 7 H 2.178069 0.000000 8 H 3.011209 4.660063 0.000000 9 H 2.176368 3.944212 2.401235 0.000000 10 H 1.105464 2.370663 3.923726 2.448845 0.000000 11 C 4.082450 4.020311 4.655144 5.779303 4.941123 12 C 4.686718 5.219062 4.463866 6.034866 5.607574 13 C 5.555962 6.079354 4.561100 6.541806 6.588568 14 C 5.040971 5.659842 3.518312 5.643218 6.139433 15 C 3.803591 4.223309 2.926167 4.627484 4.897470 16 C 3.741384 3.461714 4.043664 5.178445 4.709064 17 H 5.028683 4.606067 5.732470 6.818284 5.809519 18 H 4.110086 5.084649 3.752883 5.285075 5.005884 19 H 6.282986 7.034041 4.979491 7.094903 7.297569 20 H 5.146654 6.143204 3.048248 5.378816 6.227829 21 H 5.892260 6.291854 4.265699 6.385867 6.995416 22 H 6.268018 6.452655 5.477153 7.386058 7.288771 23 H 5.498662 5.975922 5.453394 6.945667 6.321937 24 H 3.486339 3.460742 4.697145 5.405532 4.185758 25 H 2.177135 1.769177 4.441203 4.325022 2.636202 26 H 1.107730 3.047512 2.816357 2.535097 1.771422 27 H 2.173308 2.872725 3.068329 1.771133 2.541356 28 H 3.492622 4.516486 1.770405 2.644592 4.334220 29 H 4.667670 3.975623 4.957253 6.073026 5.581958 30 H 3.246932 2.271906 4.144823 4.414476 4.010414 11 12 13 14 15 11 C 0.000000 12 C 1.545007 0.000000 13 C 2.574640 1.540280 0.000000 14 C 3.118718 2.553937 1.547266 0.000000 15 C 2.508675 2.654447 2.438043 1.471464 0.000000 16 C 1.530367 2.549415 2.879988 2.645678 1.537072 17 H 1.104869 2.180714 3.016800 3.801004 3.351418 18 H 2.175586 1.108064 2.170074 2.759785 2.756211 19 H 3.519996 2.179191 1.104000 2.184004 3.344767 20 H 3.907174 3.094726 2.198401 1.107375 2.136062 21 H 3.865877 3.456097 2.193839 1.108297 2.135700 22 H 2.792389 2.174007 1.105942 2.181984 2.965455 23 H 2.177817 1.104646 2.177171 3.504690 3.747692 24 H 1.109459 2.179001 3.497908 3.962828 3.155339 25 H 2.668914 3.786828 4.929829 4.900176 3.669367 26 H 3.800518 4.095395 5.069788 4.740064 3.729070 27 H 5.441276 6.080437 6.513030 5.523900 4.242496 28 H 5.306875 5.475876 5.366739 4.033285 3.194505 29 H 2.184678 3.254885 3.303848 3.108084 2.242462 30 H 3.535033 4.652372 4.951808 4.212640 2.789541 16 17 18 19 20 16 C 0.000000 17 H 2.167527 0.000000 18 H 2.981082 3.057904 0.000000 19 H 3.957354 3.928960 2.539258 0.000000 20 H 3.522718 4.708198 2.934180 2.369943 0.000000 21 H 3.175641 4.351890 3.825109 2.722643 1.770551 22 H 3.052820 2.836685 3.084270 1.770497 3.044192 23 H 3.475158 2.389256 1.770945 2.455378 3.990238 24 H 2.176697 1.769673 2.379923 4.331929 4.589792 25 H 2.770953 3.317048 3.650023 5.809031 5.402637 26 H 3.799791 4.811151 3.343720 5.662714 4.735668 27 H 4.508135 6.347909 5.611764 7.281376 5.560139 28 H 4.221925 6.273322 5.031070 5.966972 3.808529 29 H 1.099872 2.304570 3.906218 4.404940 4.125839 30 H 2.226871 4.084315 4.780484 5.985935 4.855547 21 22 23 24 25 21 H 0.000000 22 H 2.357158 0.000000 23 H 4.315748 2.545586 0.000000 24 H 4.813017 3.851807 2.619869 0.000000 25 H 5.713298 5.360762 4.391801 1.836905 0.000000 26 H 5.716152 5.891785 4.820772 3.169904 2.363761 27 H 6.084719 7.148613 7.064868 5.158527 3.856412 28 H 4.415961 6.059099 6.557417 5.453615 4.900963 29 H 3.286800 3.105153 4.045018 2.944511 3.531582 30 H 4.533024 5.155281 5.602669 3.645327 2.923077 26 27 28 29 30 26 H 0.000000 27 H 3.083554 0.000000 28 H 3.834731 2.396410 0.000000 29 H 4.844432 5.179676 4.862316 0.000000 30 H 3.926192 3.085738 3.534489 2.400336 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): 1.7097473 0.7280857 0.6208786 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 421.0031837959 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\TS IRC.chk" B after Tr= 0.000041 -0.000088 -0.000026 Rot= 1.000000 0.000027 -0.000026 -0.000035 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) = 0.127027362979E-01 A.U. after 11 cycles NFock= 10 Conv=0.57D-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=8.06D-03 Max=7.00D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.52D-04 Max=1.27D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.43D-04 Max=2.03D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.08D-05 Max=4.85D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.25D-06 Max=7.08D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.08D-06 Max=1.34D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=2.02D-07 Max=1.78D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 30 RMS=2.88D-08 Max=2.86D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.06D-09 Max=2.85D-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 0.000714152 0.000211187 0.001050044 2 6 -0.000020617 0.000002151 0.000140213 3 6 -0.000234546 0.000171768 -0.000270762 4 6 -0.000692751 0.000202075 -0.001329756 5 6 -0.000294334 -0.000101613 -0.000543183 6 6 0.000530492 0.000623552 0.000487924 7 1 0.000083598 -0.000051246 0.000164233 8 1 -0.000096835 0.000104613 -0.000185199 9 1 -0.000041909 0.000007570 -0.000084978 10 1 0.000079769 0.000047106 0.000094743 11 6 0.000257229 -0.000463389 -0.000767175 12 6 0.000277071 -0.000949806 -0.000295077 13 6 -0.000056227 -0.000343009 0.000123999 14 6 -0.000358802 0.000237016 0.001196017 15 6 -0.000197819 0.000234946 0.000403147 16 6 0.000027985 0.000287208 -0.000168696 17 1 0.000019209 -0.000011805 -0.000115922 18 1 0.000032613 -0.000126476 0.000011886 19 1 0.000015592 -0.000072119 0.000019203 20 1 -0.000050597 -0.000058280 0.000178653 21 1 -0.000044936 0.000115901 0.000149560 22 1 -0.000034766 0.000019459 -0.000039164 23 1 0.000038810 -0.000103185 -0.000070885 24 1 0.000032025 -0.000077760 -0.000081815 25 1 0.000113466 0.000100539 0.000114720 26 1 0.000052877 0.000136725 -0.000003100 27 1 -0.000018215 -0.000095210 -0.000013656 28 1 -0.000085977 -0.000087225 -0.000168883 29 1 -0.000007888 0.000079010 -0.000035056 30 1 -0.000038670 -0.000039703 0.000038967 ------------------------------------------------------------------- Cartesian Forces: Max 0.001329756 RMS 0.000331116 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 = 0.000000005 at pt 23 Maximum DWI gradient std dev = 0.008939150 at pt 71 Point Number: 65 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17539 NET REACTION COORDINATE UP TO THIS POINT = 11.39811 # 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 -1.805360 -1.372421 0.028669 2 6 0 -0.842268 -0.700527 -0.940200 3 6 0 -0.531455 0.766352 -0.606535 4 6 0 -1.533956 1.741884 -0.148208 5 6 0 -2.814954 0.984288 0.265861 6 6 0 -2.500501 -0.355262 0.955345 7 1 0 -2.567310 -1.937843 -0.539949 8 1 0 -1.134138 2.318348 0.711995 9 1 0 -3.419212 1.617779 0.939611 10 1 0 -3.434643 -0.796598 1.348510 11 6 0 1.332481 -1.631608 0.353266 12 6 0 2.166203 -0.671616 1.230656 13 6 0 2.979085 0.346066 0.408531 14 6 0 2.058213 1.313825 -0.372145 15 6 0 0.801721 0.603567 -0.658818 16 6 0 0.723718 -0.918797 -0.856138 17 1 0 1.967873 -2.467840 0.010124 18 1 0 1.487169 -0.122948 1.913052 19 1 0 3.646039 0.920489 1.074881 20 1 0 1.869901 2.234025 0.214500 21 1 0 2.551168 1.642285 -1.308849 22 1 0 3.633597 -0.194142 -0.300657 23 1 0 2.845723 -1.258345 1.874278 24 1 0 0.530419 -2.087483 0.969832 25 1 0 -1.266315 -2.121780 0.644990 26 1 0 -1.852421 -0.164563 1.833245 27 1 0 -3.436626 0.798710 -0.630630 28 1 0 -1.765406 2.488448 -0.933284 29 1 0 1.150284 -1.295656 -1.797416 30 1 0 -1.198174 -0.832001 -1.979293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522397 0.000000 3 C 2.569176 1.536122 0.000000 4 C 3.131109 2.659146 1.471984 0.000000 5 C 2.574805 2.860887 2.454167 1.544784 0.000000 6 C 1.541610 2.542053 2.752204 2.559308 1.539046 7 H 1.106163 2.160305 3.385529 3.842092 3.041300 8 H 3.813037 3.453773 2.123780 1.110006 2.191778 9 H 3.517902 3.943206 3.384470 2.180124 1.104707 10 H 2.174423 3.459455 3.833211 3.506660 2.174327 11 C 3.165215 2.696201 3.185230 4.455153 4.904261 12 C 4.208231 3.710034 3.566564 4.627897 5.337113 13 C 5.097882 4.185352 3.678436 4.756660 5.830829 14 C 4.722686 3.576743 2.657263 3.624509 4.925789 15 C 3.342759 2.117200 1.344095 2.647995 3.752375 16 C 2.717516 1.583358 2.116007 3.560545 4.171668 17 H 3.929068 3.453029 4.133631 5.478107 5.904069 18 H 3.994099 3.728394 3.348733 4.105312 4.737876 19 H 6.005809 5.180072 4.505815 5.385442 6.511759 20 H 5.152527 4.159423 2.931668 3.458324 4.848953 21 H 5.464132 4.140058 3.280711 4.247970 5.630980 22 H 5.574859 4.549595 4.285297 5.520421 6.579776 23 H 5.005183 4.672657 4.653940 5.680969 6.297592 24 H 2.617817 2.730593 3.428831 4.491738 4.595963 25 H 1.109936 2.170853 3.232280 3.953314 3.491372 26 H 2.172011 2.999944 2.926444 2.768052 2.168644 27 H 2.794552 3.012348 2.905451 2.177719 1.106623 28 H 3.979103 3.319909 2.143598 1.107822 2.191346 29 H 3.475098 2.249280 2.915188 4.376263 5.017805 30 H 2.166251 1.106196 2.209912 3.176556 3.309623 6 7 8 9 10 6 C 0.000000 7 H 2.178285 0.000000 8 H 3.012368 4.662243 0.000000 9 H 2.176504 3.944272 2.400869 0.000000 10 H 1.105431 2.370861 3.924330 2.448806 0.000000 11 C 4.084521 4.012479 4.670659 5.786269 4.940974 12 C 4.685510 5.210040 4.483431 6.043418 5.603480 13 C 5.551282 6.072755 4.571717 6.545037 6.582184 14 C 5.032887 5.656586 3.517887 5.640503 6.130742 15 C 3.798624 4.221760 2.926970 4.626000 4.892505 16 C 3.740939 3.459667 4.048429 5.179074 4.708224 17 H 5.032176 4.599061 5.746538 6.824729 5.811326 18 H 4.107637 5.074431 3.778057 5.296253 4.999675 19 H 6.278677 7.027335 4.993575 7.100865 7.291043 20 H 5.133583 6.136980 3.046123 5.374037 6.213602 21 H 5.885246 6.293436 4.257036 6.379781 6.988536 22 H 6.263438 6.445852 5.483555 7.386707 7.283044 23 H 5.499282 5.965830 5.475667 6.956659 6.319228 24 H 3.491028 3.449312 4.716840 5.415669 4.187063 25 H 2.177181 1.769321 4.442600 4.325051 2.636796 26 H 1.107737 3.047562 2.817442 2.535776 1.771401 27 H 2.173316 2.872744 3.068125 1.771111 2.542048 28 H 3.491986 4.515508 1.770416 2.645917 4.334104 29 H 4.668004 3.976699 4.957495 6.071220 5.582783 30 H 3.245834 2.273573 4.143891 4.410718 4.009653 11 12 13 14 15 11 C 0.000000 12 C 1.544827 0.000000 13 C 2.574015 1.540241 0.000000 14 C 3.119051 2.553939 1.547261 0.000000 15 C 2.510384 2.656692 2.438536 1.471537 0.000000 16 C 1.530147 2.548837 2.878532 2.645699 1.537079 17 H 1.104877 2.180700 3.016512 3.802010 3.352751 18 H 2.175527 1.108056 2.170109 2.759081 2.759017 19 H 3.519442 2.179215 1.103998 2.183985 3.346087 20 H 3.905278 3.092430 2.198256 1.107422 2.135905 21 H 3.868617 3.457082 2.193784 1.108289 2.135893 22 H 2.790889 2.173970 1.105965 2.181951 2.963805 23 H 2.177775 1.104648 2.177231 3.504660 3.749831 24 H 1.109630 2.179104 3.497596 3.962820 3.157191 25 H 2.660661 3.772024 4.916259 4.887784 3.661175 26 H 3.806069 4.095065 5.063004 4.726778 3.720869 27 H 5.442324 6.084238 6.515067 5.524981 4.242931 28 H 5.312907 5.488733 5.375915 4.039143 3.196599 29 H 2.184375 3.254341 3.302418 3.108878 2.241640 30 H 3.533330 4.652798 4.953689 4.218003 2.793580 16 17 18 19 20 16 C 0.000000 17 H 2.167457 0.000000 18 H 2.980712 3.057896 0.000000 19 H 3.956231 3.928195 2.540080 0.000000 20 H 3.521405 4.707325 2.930339 2.370717 0.000000 21 H 3.178626 4.355807 3.824759 2.720643 1.770557 22 H 3.049768 2.835653 3.084272 1.770497 3.044997 23 H 3.474676 2.389261 1.770960 2.454966 3.987949 24 H 2.176547 1.769741 2.380007 4.331976 4.586957 25 H 2.767812 3.314029 3.631114 5.794086 5.384628 26 H 3.799755 4.819077 3.340803 5.655574 4.714790 27 H 4.506567 6.347404 5.618143 7.286134 5.561799 28 H 4.220309 6.276319 5.049778 5.981217 3.820680 29 H 1.099993 2.304273 3.905932 4.403428 4.126052 30 H 2.227708 4.081374 4.781650 5.988790 4.860693 21 22 23 24 25 21 H 0.000000 22 H 2.358085 0.000000 23 H 4.316562 2.546295 0.000000 24 H 4.815286 3.850792 2.620329 0.000000 25 H 5.706036 5.349690 4.377845 1.826186 0.000000 26 H 5.703424 5.886494 4.823961 3.181357 2.363508 27 H 6.084840 7.147216 7.069226 5.160334 3.855739 28 H 4.414731 6.061826 6.571405 5.461850 4.898391 29 H 3.291302 3.101687 4.044409 2.944297 3.533805 30 H 4.541933 5.154677 5.602222 3.641649 2.924899 26 27 28 29 30 26 H 0.000000 27 H 3.083550 0.000000 28 H 3.834021 2.395786 0.000000 29 H 4.845339 5.175665 4.854628 0.000000 30 H 3.925425 3.080386 3.527219 2.400690 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): 1.7097639 0.7283041 0.6207109 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 421.0114453270 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\TS IRC.chk" B after Tr= 0.000042 -0.000080 -0.000028 Rot= 1.000000 0.000024 -0.000026 -0.000035 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) = 0.125181299740E-01 A.U. after 11 cycles NFock= 10 Conv=0.58D-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=8.06D-03 Max=7.01D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.52D-04 Max=1.26D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.43D-04 Max=2.03D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.08D-05 Max=4.84D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.25D-06 Max=7.04D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.08D-06 Max=1.34D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=2.01D-07 Max=1.78D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 30 RMS=2.88D-08 Max=2.85D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.06D-09 Max=2.91D-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 0.000649183 0.000210659 0.000984855 2 6 -0.000021244 -0.000012374 0.000140780 3 6 -0.000223963 0.000148225 -0.000256327 4 6 -0.000644108 0.000181076 -0.001260586 5 6 -0.000275331 -0.000079909 -0.000509866 6 6 0.000483742 0.000605608 0.000451391 7 1 0.000076462 -0.000044605 0.000153706 8 1 -0.000090536 0.000096376 -0.000177232 9 1 -0.000038064 0.000008766 -0.000079481 10 1 0.000073491 0.000047442 0.000088065 11 6 0.000270986 -0.000444763 -0.000733181 12 6 0.000290770 -0.000902854 -0.000290430 13 6 -0.000053029 -0.000299545 0.000120663 14 6 -0.000358327 0.000225736 0.001144125 15 6 -0.000191340 0.000208671 0.000386633 16 6 0.000026884 0.000258773 -0.000150197 17 1 0.000020778 -0.000009838 -0.000111283 18 1 0.000033956 -0.000122712 0.000011137 19 1 0.000013162 -0.000065114 0.000018871 20 1 -0.000050893 -0.000057897 0.000169189 21 1 -0.000045478 0.000110393 0.000145235 22 1 -0.000031940 0.000023363 -0.000036082 23 1 0.000040481 -0.000097223 -0.000070299 24 1 0.000034610 -0.000075043 -0.000077829 25 1 0.000102131 0.000094539 0.000106761 26 1 0.000047797 0.000129116 -0.000004330 27 1 -0.000017307 -0.000087062 -0.000011414 28 1 -0.000078905 -0.000084655 -0.000158362 29 1 -0.000008398 0.000074157 -0.000032230 30 1 -0.000035570 -0.000039306 0.000037719 ------------------------------------------------------------------- Cartesian Forces: Max 0.001260586 RMS 0.000313263 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 = 0.000000005 at pt 23 Maximum DWI gradient std dev = 0.009389326 at pt 71 Point Number: 66 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17539 NET REACTION COORDINATE UP TO THIS POINT = 11.57349 # 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 -1.800559 -1.370748 0.036096 2 6 0 -0.842382 -0.700625 -0.939136 3 6 0 -0.533129 0.767337 -0.608501 4 6 0 -1.538819 1.743155 -0.157736 5 6 0 -2.817039 0.983793 0.262019 6 6 0 -2.496912 -0.350686 0.958727 7 1 0 -2.561690 -1.942570 -0.527042 8 1 0 -1.141445 2.328144 0.697723 9 1 0 -3.422733 1.619068 0.932739 10 1 0 -3.428672 -0.792745 1.356614 11 6 0 1.334627 -1.634996 0.347723 12 6 0 2.168511 -0.678464 1.228427 13 6 0 2.978703 0.343863 0.409490 14 6 0 2.055399 1.315489 -0.363446 15 6 0 0.800257 0.605057 -0.655887 16 6 0 0.723900 -0.916864 -0.857252 17 1 0 1.970163 -2.469180 -0.000139 18 1 0 1.490000 -0.133780 1.914513 19 1 0 3.647397 0.914954 1.076960 20 1 0 1.864859 2.230414 0.230775 21 1 0 2.547695 1.652863 -1.297315 22 1 0 3.631371 -0.192343 -0.304453 23 1 0 2.849795 -1.267431 1.868135 24 1 0 0.533489 -2.094496 0.963084 25 1 0 -1.256686 -2.114280 0.655508 26 1 0 -1.847419 -0.152795 1.833996 27 1 0 -3.439017 0.790876 -0.632696 28 1 0 -1.772952 2.482286 -0.949047 29 1 0 1.149692 -1.289196 -1.800829 30 1 0 -1.201468 -0.835630 -1.976452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522578 0.000000 3 C 2.567740 1.536186 0.000000 4 C 3.130890 2.658509 1.472014 0.000000 5 C 2.574516 2.859948 2.453753 1.544885 0.000000 6 C 1.541648 2.542008 2.750022 2.559024 1.539064 7 H 1.106086 2.160618 3.386043 3.842815 3.041615 8 H 3.814968 3.455747 2.124239 1.109922 2.191970 9 H 3.517728 3.942474 3.383885 2.180290 1.104674 10 H 2.174536 3.459457 3.831410 3.506507 2.174470 11 C 3.161697 2.696001 3.189683 4.463641 4.909351 12 C 4.201717 3.710027 3.572605 4.640041 5.343477 13 C 5.091233 4.184548 3.680843 4.763169 5.832829 14 C 4.716345 3.576768 2.657254 3.625413 4.923604 15 C 3.338695 2.117380 1.344060 2.648528 3.751109 16 C 2.716058 1.583257 2.116254 3.561590 4.171752 17 H 3.927622 3.452523 4.136619 5.484667 5.908389 18 H 3.985764 3.728891 3.357181 4.121996 4.746608 19 H 5.999004 5.180044 4.509919 5.395112 6.515965 20 H 5.142135 4.157985 2.931779 3.460258 4.845122 21 H 5.461457 4.142441 3.278734 4.243394 5.626682 22 H 5.568705 4.547047 4.284447 5.522549 6.579223 23 H 4.999283 4.672709 4.660277 5.694534 6.305603 24 H 2.613598 2.730264 3.434770 4.503140 4.603628 25 H 1.110094 2.170935 3.228772 3.952313 3.491074 26 H 2.172106 3.000079 2.922292 2.767102 2.168665 27 H 2.793644 3.010148 2.906084 2.177883 1.106611 28 H 3.977076 3.316169 2.143404 1.107838 2.191410 29 H 3.476338 2.248843 2.912536 4.372986 5.015654 30 H 2.166936 1.105981 2.210762 3.173589 3.306225 6 7 8 9 10 6 C 0.000000 7 H 2.178486 0.000000 8 H 3.013560 4.664348 0.000000 9 H 2.176637 3.944315 2.400478 0.000000 10 H 1.105399 2.371058 3.924983 2.448785 0.000000 11 C 4.086987 4.005134 4.686141 5.793414 4.941281 12 C 4.684693 5.201388 4.503016 6.052115 5.599817 13 C 5.546749 6.066368 4.582147 6.548154 6.575970 14 C 5.024720 5.653249 3.517295 5.637569 6.121951 15 C 3.793645 4.220153 2.927712 4.624456 4.887520 16 C 3.740583 3.457775 4.053090 5.179728 4.707490 17 H 5.036090 4.592672 5.760507 6.831351 5.813659 18 H 4.105611 5.064494 3.803440 5.307664 4.993878 19 H 6.274421 7.020757 5.007388 7.106568 7.284586 20 H 5.120257 6.130450 3.043921 5.368904 6.199070 21 H 5.878094 6.294940 4.248051 6.373405 6.981497 22 H 6.259117 6.439475 5.489716 7.387302 7.277625 23 H 5.500429 5.956245 5.498002 6.967887 6.317130 24 H 3.496315 3.438559 4.736620 5.426156 4.189050 25 H 2.177238 1.769448 4.444120 4.325102 2.637333 26 H 1.107744 3.047618 2.818612 2.536410 1.771381 27 H 2.173327 2.872733 3.067905 1.771088 2.542698 28 H 3.491339 4.514371 1.770427 2.647271 4.333972 29 H 4.668369 3.977913 4.957542 6.069388 5.583666 30 H 3.244783 2.275150 4.142980 4.407148 4.008940 11 12 13 14 15 11 C 0.000000 12 C 1.544655 0.000000 13 C 2.573458 1.540202 0.000000 14 C 3.119397 2.553958 1.547249 0.000000 15 C 2.512095 2.658982 2.439033 1.471603 0.000000 16 C 1.529923 2.548292 2.877187 2.645777 1.537083 17 H 1.104888 2.180683 3.016316 3.803022 3.354046 18 H 2.175459 1.108049 2.170132 2.758470 2.761989 19 H 3.518941 2.179227 1.103999 2.183955 3.347388 20 H 3.903361 3.090160 2.198105 1.107471 2.135728 21 H 3.871395 3.458069 2.193726 1.108281 2.136087 22 H 2.789555 2.173935 1.105987 2.181909 2.962188 23 H 2.177727 1.104652 2.177276 3.504639 3.752000 24 H 1.109789 2.179186 3.497304 3.962814 3.159085 25 H 2.653177 3.757895 4.903215 4.875601 3.653158 26 H 3.812000 4.095208 5.056416 4.713448 3.712686 27 H 5.443689 6.088276 6.517139 5.525967 4.243408 28 H 5.318897 5.501533 5.384859 4.044825 3.198646 29 H 2.184045 3.253825 3.301163 3.109785 2.240802 30 H 3.531650 4.653247 4.955578 4.223302 2.797566 16 17 18 19 20 16 C 0.000000 17 H 2.167372 0.000000 18 H 2.980405 3.057866 0.000000 19 H 3.955196 3.927547 2.540807 0.000000 20 H 3.520079 4.706442 2.926586 2.371478 0.000000 21 H 3.181726 4.359753 3.824480 2.718646 1.770562 22 H 3.046950 2.834820 3.084268 1.770499 3.045782 23 H 3.474200 2.389226 1.770976 2.454574 3.985720 24 H 2.176396 1.769808 2.380029 4.331995 4.584067 25 H 2.764954 3.311855 3.612722 5.779612 5.366639 26 H 3.799775 4.827382 3.338444 5.648557 4.693720 27 H 4.505183 6.347230 5.624808 7.290788 5.563178 28 H 4.218639 6.279200 5.068593 5.995116 3.832634 29 H 1.100122 2.303914 3.905709 4.402100 4.126323 30 H 2.228508 4.078425 4.782907 5.991608 4.865680 21 22 23 24 25 21 H 0.000000 22 H 2.359007 0.000000 23 H 4.317343 2.546923 0.000000 24 H 4.817586 3.849898 2.620769 0.000000 25 H 5.698965 5.339332 4.364723 1.816513 0.000000 26 H 5.690565 5.881468 4.827773 3.193338 2.363307 27 H 6.084855 7.145967 7.073891 5.162624 3.855123 28 H 4.413300 6.064309 6.585338 5.470178 4.895871 29 H 3.296006 3.098541 4.043776 2.944050 3.536243 30 H 4.550830 5.154195 5.601789 3.638089 2.926638 26 27 28 29 30 26 H 0.000000 27 H 3.083548 0.000000 28 H 3.833343 2.395145 0.000000 29 H 4.846239 5.171797 4.846799 0.000000 30 H 3.924669 3.075358 3.520046 2.400942 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): 1.7097991 0.7284807 0.6205201 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 421.0162394045 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\TS IRC.chk" B after Tr= 0.000043 -0.000072 -0.000031 Rot= 1.000000 0.000022 -0.000026 -0.000035 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) = 0.123437415589E-01 A.U. after 11 cycles NFock= 10 Conv=0.58D-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=8.06D-03 Max=7.01D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.52D-04 Max=1.26D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.43D-04 Max=2.02D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.08D-05 Max=4.85D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.25D-06 Max=6.99D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.08D-06 Max=1.34D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=2.01D-07 Max=1.78D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 30 RMS=2.88D-08 Max=2.85D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.06D-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 0.000588613 0.000208368 0.000920935 2 6 -0.000021556 -0.000024201 0.000140112 3 6 -0.000213081 0.000127401 -0.000241568 4 6 -0.000597670 0.000161484 -0.001191197 5 6 -0.000257189 -0.000061143 -0.000477639 6 6 0.000439815 0.000585077 0.000416133 7 1 0.000069778 -0.000038570 0.000143463 8 1 -0.000084528 0.000088406 -0.000169118 9 1 -0.000034522 0.000009654 -0.000074213 10 1 0.000067561 0.000047336 0.000081594 11 6 0.000279522 -0.000424444 -0.000697456 12 6 0.000301013 -0.000855116 -0.000284535 13 6 -0.000049355 -0.000260739 0.000115942 14 6 -0.000354671 0.000213648 0.001090712 15 6 -0.000184345 0.000184982 0.000369984 16 6 0.000025607 0.000232787 -0.000132588 17 1 0.000021694 -0.000008024 -0.000106271 18 1 0.000035114 -0.000118520 0.000010299 19 1 0.000011115 -0.000058722 0.000018264 20 1 -0.000050558 -0.000057403 0.000159602 21 1 -0.000045724 0.000104610 0.000140603 22 1 -0.000029436 0.000026473 -0.000033161 23 1 0.000041607 -0.000091231 -0.000069407 24 1 0.000036441 -0.000071880 -0.000073763 25 1 0.000091672 0.000088687 0.000099050 26 1 0.000043030 0.000121526 -0.000005447 27 1 -0.000016355 -0.000079425 -0.000009386 28 1 -0.000072222 -0.000081907 -0.000147909 29 1 -0.000008765 0.000069456 -0.000029415 30 1 -0.000032601 -0.000038570 0.000036381 ------------------------------------------------------------------- Cartesian Forces: Max 0.001191197 RMS 0.000295638 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 = 0.000000005 at pt 23 Maximum DWI gradient std dev = 0.009896166 at pt 71 Point Number: 67 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17539 NET REACTION COORDINATE UP TO THIS POINT = 11.74888 # 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 -1.795947 -1.369001 0.043456 2 6 0 -0.842509 -0.700818 -0.938016 3 6 0 -0.534817 0.768222 -0.610465 4 6 0 -1.543606 1.744351 -0.167274 5 6 0 -2.819108 0.983409 0.258202 6 6 0 -2.493454 -0.346007 0.962033 7 1 0 -2.556291 -1.946991 -0.514284 8 1 0 -1.148639 2.337784 0.683362 9 1 0 -3.426130 1.620495 0.925945 10 1 0 -3.422881 -0.788674 1.364589 11 6 0 1.336955 -1.638418 0.342140 12 6 0 2.171029 -0.685338 1.226116 13 6 0 2.978333 0.341829 0.410463 14 6 0 2.052454 1.317153 -0.354659 15 6 0 0.798762 0.606452 -0.652914 16 6 0 0.724081 -0.915016 -0.858295 17 1 0 1.972672 -2.470457 -0.010533 18 1 0 1.493071 -0.144821 1.916021 19 1 0 3.648646 0.909674 1.079084 20 1 0 1.859552 2.226673 0.247147 21 1 0 2.544030 1.663550 -1.285590 22 1 0 3.629262 -0.190172 -0.308231 23 1 0 2.854223 -1.276519 1.861742 24 1 0 0.536867 -2.101622 0.956355 25 1 0 -1.247482 -2.106833 0.665886 26 1 0 -1.842586 -0.141041 1.834656 27 1 0 -3.441436 0.783281 -0.634668 28 1 0 -1.780322 2.476005 -0.964764 29 1 0 1.149039 -1.282796 -1.804188 30 1 0 -1.204682 -0.839398 -1.973565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522761 0.000000 3 C 2.566278 1.536242 0.000000 4 C 3.130663 2.657900 1.472040 0.000000 5 C 2.574259 2.859109 2.453339 1.544981 0.000000 6 C 1.541693 2.541987 2.747820 2.558739 1.539083 7 H 1.106015 2.160913 3.386442 3.843430 3.041883 8 H 3.816903 3.457699 2.124686 1.109840 2.192158 9 H 3.517581 3.941820 3.383284 2.180450 1.104642 10 H 2.174646 3.459484 3.829579 3.506351 2.174607 11 C 3.158618 2.695915 3.194198 4.472165 4.914660 12 C 4.195590 3.710137 3.578753 4.652252 5.350051 13 C 5.084819 4.183819 3.683250 4.769569 5.834820 14 C 4.710001 3.576775 2.657205 3.626191 4.921290 15 C 3.334646 2.117548 1.344026 2.649029 3.749828 16 C 2.714737 1.583174 2.116491 3.562605 4.171902 17 H 3.926654 3.452114 4.139621 5.491211 5.912915 18 H 3.977782 3.729556 3.365874 4.138901 4.755644 19 H 5.992368 5.180043 4.513972 5.404589 6.520055 20 H 5.131572 4.156434 2.931822 3.462061 4.841041 21 H 5.458766 4.144838 3.276691 4.238624 5.622200 22 H 5.562931 4.544680 4.283622 5.524565 6.578724 23 H 4.993876 4.672890 4.666730 5.708193 6.313897 24 H 2.610007 2.730123 3.440848 4.514689 4.611659 25 H 1.110238 2.171033 3.225353 3.951388 3.490818 26 H 2.172202 3.000203 2.918156 2.766192 2.168684 27 H 2.792814 3.008154 2.906758 2.178042 1.106599 28 H 3.975025 3.312463 2.143206 1.107854 2.191475 29 H 3.477666 2.248380 2.909815 4.369605 5.013515 30 H 2.167590 1.105774 2.211606 3.170696 3.302996 6 7 8 9 10 6 C 0.000000 7 H 2.178671 0.000000 8 H 3.014784 4.666384 0.000000 9 H 2.176768 3.944342 2.400066 0.000000 10 H 1.105368 2.371253 3.925683 2.448778 0.000000 11 C 4.089820 3.998255 4.701573 5.800717 4.942014 12 C 4.684260 5.193102 4.522615 6.060954 5.596578 13 C 5.542364 6.060191 4.592407 6.551172 6.569926 14 C 5.016479 5.649836 3.516557 5.634434 6.113069 15 C 3.788657 4.218492 2.928398 4.622856 4.882517 16 C 3.740307 3.456031 4.057646 5.180403 4.706853 17 H 5.040383 4.586860 5.774362 6.838125 5.816472 18 H 4.104017 5.054852 3.829022 5.319316 4.988507 19 H 6.270234 7.014313 5.020959 7.112044 7.278213 20 H 5.106702 6.123636 3.041684 5.363455 6.184262 21 H 5.870807 6.296363 4.238769 6.366754 6.974301 22 H 6.255038 6.433500 5.495648 7.387845 7.272499 23 H 5.502089 5.947158 5.520387 6.979344 6.315630 24 H 3.502151 3.428456 4.756446 5.436950 4.191669 25 H 2.177305 1.769557 4.445751 4.325172 2.637819 26 H 1.107751 3.047680 2.819861 2.537001 1.771362 27 H 2.173342 2.872692 3.067670 1.771066 2.543308 28 H 3.490681 4.513087 1.770437 2.648653 4.333822 29 H 4.668759 3.979256 4.957401 6.067528 5.584600 30 H 3.243779 2.276644 4.142087 4.403755 4.008272 11 12 13 14 15 11 C 0.000000 12 C 1.544491 0.000000 13 C 2.572968 1.540162 0.000000 14 C 3.119754 2.553993 1.547230 0.000000 15 C 2.513807 2.661314 2.439534 1.471664 0.000000 16 C 1.529696 2.547779 2.875945 2.645903 1.537083 17 H 1.104901 2.180664 3.016214 3.804048 3.355308 18 H 2.175385 1.108041 2.170146 2.757946 2.765122 19 H 3.518490 2.179227 1.104002 2.183915 3.348671 20 H 3.901418 3.087914 2.197950 1.107524 2.135533 21 H 3.874213 3.459056 2.193664 1.108273 2.136280 22 H 2.788381 2.173902 1.106008 2.181858 2.960598 23 H 2.177673 1.104658 2.177307 3.504626 3.754197 24 H 1.109936 2.179247 3.497028 3.962800 3.161012 25 H 2.646420 3.744426 4.890675 4.863617 3.645308 26 H 3.818275 4.095814 5.050025 4.700082 3.704521 27 H 5.445347 6.092546 6.519249 5.526866 4.243923 28 H 5.324837 5.514274 5.393584 4.050350 3.200649 29 H 2.183690 3.253330 3.300061 3.110792 2.239952 30 H 3.529992 4.653721 4.957469 4.228534 2.801498 16 17 18 19 20 16 C 0.000000 17 H 2.167274 0.000000 18 H 2.980163 3.057812 0.000000 19 H 3.954239 3.927014 2.541442 0.000000 20 H 3.518737 4.705553 2.922916 2.372228 0.000000 21 H 3.184933 4.363741 3.824269 2.716650 1.770565 22 H 3.044346 2.834187 3.084261 1.770502 3.046549 23 H 3.473729 2.389149 1.770995 2.454201 3.983547 24 H 2.176243 1.769873 2.379990 4.331989 4.581114 25 H 2.762357 3.310462 3.594852 5.765598 5.348671 26 H 3.799843 4.836021 3.336651 5.641677 4.672481 27 H 4.503971 6.347356 5.631762 7.295353 5.564301 28 H 4.216918 6.281959 5.087509 6.008693 3.844421 29 H 1.100257 2.303499 3.905547 4.400933 4.126642 30 H 2.229276 4.075467 4.784264 5.994389 4.870511 21 22 23 24 25 21 H 0.000000 22 H 2.359924 0.000000 23 H 4.318093 2.547473 0.000000 24 H 4.819910 3.849120 2.621194 0.000000 25 H 5.692066 5.329646 4.352411 1.807844 0.000000 26 H 5.677577 5.876691 4.832190 3.205790 2.363157 27 H 6.084765 7.144854 7.078853 5.165357 3.854560 28 H 4.411693 6.066558 6.599210 5.478570 4.893398 29 H 3.300893 3.095677 4.043109 2.943777 3.538872 30 H 4.559703 5.153818 5.601371 3.634643 2.928297 26 27 28 29 30 26 H 0.000000 27 H 3.083546 0.000000 28 H 3.832696 2.394488 0.000000 29 H 4.847124 5.168067 4.838840 0.000000 30 H 3.923923 3.070635 3.512967 2.401103 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): 1.7098581 0.7286158 0.6203071 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 421.0177445253 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\TS IRC.chk" B after Tr= 0.000044 -0.000064 -0.000033 Rot= 1.000000 0.000019 -0.000026 -0.000035 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) = 0.121794423916E-01 A.U. after 11 cycles NFock= 10 Conv=0.61D-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=8.06D-03 Max=7.01D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.52D-04 Max=1.26D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.42D-04 Max=2.02D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.08D-05 Max=4.85D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.25D-06 Max=6.94D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.08D-06 Max=1.34D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=2.01D-07 Max=1.78D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 30 RMS=2.88D-08 Max=2.85D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.05D-09 Max=2.97D-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 0.000532369 0.000204451 0.000858340 2 6 -0.000021574 -0.000033526 0.000138232 3 6 -0.000201935 0.000109123 -0.000226637 4 6 -0.000553291 0.000143246 -0.001121665 5 6 -0.000239803 -0.000045158 -0.000446440 6 6 0.000398585 0.000562136 0.000382111 7 1 0.000063566 -0.000033120 0.000133523 8 1 -0.000078794 0.000080692 -0.000160864 9 1 -0.000031259 0.000010248 -0.000069162 10 1 0.000061956 0.000046813 0.000075310 11 6 0.000283080 -0.000402589 -0.000660090 12 6 0.000307909 -0.000806729 -0.000277405 13 6 -0.000045329 -0.000226332 0.000109871 14 6 -0.000348087 0.000200951 0.001035999 15 6 -0.000176859 0.000163735 0.000353133 16 6 0.000024204 0.000209107 -0.000115908 17 1 0.000021989 -0.000006382 -0.000100906 18 1 0.000036087 -0.000113929 0.000009388 19 1 0.000009428 -0.000052915 0.000017390 20 1 -0.000049650 -0.000056809 0.000149930 21 1 -0.000045688 0.000098604 0.000135708 22 1 -0.000027249 0.000028834 -0.000030407 23 1 0.000042212 -0.000085225 -0.000068227 24 1 0.000037537 -0.000068301 -0.000069608 25 1 0.000082057 0.000083009 0.000091583 26 1 0.000038544 0.000113963 -0.000006450 27 1 -0.000015354 -0.000072272 -0.000007558 28 1 -0.000065900 -0.000078986 -0.000137531 29 1 -0.000008988 0.000064897 -0.000026621 30 1 -0.000029762 -0.000037533 0.000034959 ------------------------------------------------------------------- Cartesian Forces: Max 0.001121665 RMS 0.000278197 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 = 0.010470212 at pt 36 Point Number: 68 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17539 NET REACTION COORDINATE UP TO THIS POINT = 11.92427 # 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 -1.791513 -1.367188 0.050745 2 6 0 -0.842645 -0.701098 -0.936845 3 6 0 -0.536518 0.769015 -0.612424 4 6 0 -1.548322 1.745472 -0.176818 5 6 0 -2.821161 0.983128 0.254408 6 6 0 -2.490125 -0.341237 0.965260 7 1 0 -2.551100 -1.951125 -0.501675 8 1 0 -1.155726 2.347266 0.668923 9 1 0 -3.429414 1.622048 0.919222 10 1 0 -3.417265 -0.784403 1.372431 11 6 0 1.339446 -1.641862 0.336533 12 6 0 2.173755 -0.692233 1.223722 13 6 0 2.977979 0.339949 0.411440 14 6 0 2.049390 1.318811 -0.345789 15 6 0 0.797239 0.607759 -0.649899 16 6 0 0.724260 -0.913246 -0.859265 17 1 0 1.975363 -2.471679 -0.021033 18 1 0 1.496392 -0.156052 1.917572 19 1 0 3.649808 0.904625 1.081230 20 1 0 1.854006 2.222797 0.263609 21 1 0 2.540178 1.674331 -1.273682 22 1 0 3.627255 -0.187659 -0.312004 23 1 0 2.858999 -1.285605 1.855100 24 1 0 0.540522 -2.108825 0.949656 25 1 0 -1.238678 -2.099437 0.676125 26 1 0 -1.837920 -0.129309 1.835228 27 1 0 -3.443880 0.775914 -0.636556 28 1 0 -1.787524 2.469610 -0.980424 29 1 0 1.148332 -1.276452 -1.807484 30 1 0 -1.207815 -0.843291 -1.970636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522945 0.000000 3 C 2.564794 1.536293 0.000000 4 C 3.130429 2.657316 1.472063 0.000000 5 C 2.574032 2.858361 2.452925 1.545071 0.000000 6 C 1.541744 2.541986 2.745601 2.558454 1.539103 7 H 1.105949 2.161193 3.386734 3.843946 3.042110 8 H 3.818840 3.459629 2.125123 1.109759 2.192343 9 H 3.517457 3.941239 3.382669 2.180606 1.104612 10 H 2.174755 3.459532 3.827722 3.506193 2.174737 11 C 3.155951 2.695932 3.198763 4.480711 4.920160 12 C 4.189844 3.710364 3.585004 4.664524 5.356827 13 C 5.078629 4.183159 3.685658 4.775871 5.836811 14 C 4.703654 3.576765 2.657120 3.626861 4.918860 15 C 3.330609 2.117703 1.343992 2.649501 3.748532 16 C 2.713539 1.583104 2.116718 3.563587 4.172112 17 H 3.926118 3.451787 4.142629 5.497725 5.917618 18 H 3.970165 3.730398 3.374811 4.156026 4.764988 19 H 5.985901 5.180068 4.517984 5.413896 6.524051 20 H 5.120850 4.154778 2.931811 3.463762 4.836740 21 H 5.456051 4.147242 3.274586 4.233675 5.617542 22 H 5.557511 4.542472 4.282812 5.526470 6.578270 23 H 4.988949 4.673198 4.673293 5.721940 6.322467 24 H 2.607000 2.730153 3.447038 4.526348 4.620007 25 H 1.110366 2.171144 3.222018 3.950534 3.490602 26 H 2.172298 3.000318 2.914041 2.765321 2.168703 27 H 2.792058 3.006354 2.907471 2.178197 1.106586 28 H 3.972952 3.308789 2.143004 1.107870 2.191539 29 H 3.479071 2.247895 2.907029 4.366124 5.011385 30 H 2.168215 1.105573 2.212444 3.167874 3.299926 6 7 8 9 10 6 C 0.000000 7 H 2.178843 0.000000 8 H 3.016037 4.668354 0.000000 9 H 2.176895 3.944357 2.399634 0.000000 10 H 1.105339 2.371446 3.926427 2.448787 0.000000 11 C 4.092986 3.991815 4.716939 5.808155 4.943139 12 C 4.684205 5.185177 4.542224 6.069936 5.593757 13 C 5.538130 6.054214 4.602514 6.554105 6.564054 14 C 5.008173 5.646351 3.515697 5.631118 6.104105 15 C 3.783661 4.216779 2.929036 4.621203 4.877497 16 C 3.740101 3.454424 4.062099 5.181095 4.706304 17 H 5.045011 4.581578 5.788090 6.845019 5.819714 18 H 4.102866 5.045516 3.854797 5.331220 4.983576 19 H 6.266131 7.008006 5.034319 7.117326 7.271941 20 H 5.092941 6.116554 3.039450 5.357728 6.169200 21 H 5.863388 6.297700 4.229215 6.359841 6.966951 22 H 6.251186 6.427897 5.501361 7.388338 7.267646 23 H 5.504250 5.938558 5.542814 6.991026 6.314717 24 H 3.508480 3.418970 4.776277 5.448003 4.194867 25 H 2.177380 1.769650 4.447482 4.325259 2.638256 26 H 1.107758 3.047746 2.821184 2.537552 1.771344 27 H 2.173360 2.872628 3.067421 1.771044 2.543881 28 H 3.490013 4.511668 1.770447 2.650059 4.333657 29 H 4.669165 3.980718 4.957076 6.065639 5.585574 30 H 3.242818 2.278060 4.141212 4.400532 4.007647 11 12 13 14 15 11 C 0.000000 12 C 1.544336 0.000000 13 C 2.572542 1.540123 0.000000 14 C 3.120123 2.554042 1.547205 0.000000 15 C 2.515517 2.663687 2.440038 1.471720 0.000000 16 C 1.529466 2.547296 2.874793 2.646074 1.537081 17 H 1.104916 2.180643 3.016210 3.805097 3.356543 18 H 2.175305 1.108034 2.170150 2.757505 2.768416 19 H 3.518087 2.179218 1.104007 2.183867 3.349938 20 H 3.899445 3.085686 2.197790 1.107579 2.135322 21 H 3.877071 3.460046 2.193600 1.108266 2.136473 22 H 2.787360 2.173871 1.106030 2.181801 2.959029 23 H 2.177615 1.104666 2.177324 3.504621 3.756421 24 H 1.110070 2.179289 3.496766 3.962771 3.162959 25 H 2.640346 3.731593 4.878612 4.851816 3.637610 26 H 3.824861 4.096872 5.043834 4.686690 3.696375 27 H 5.447271 6.097042 6.521398 5.527685 4.244473 28 H 5.330715 5.526956 5.402107 4.055738 3.202615 29 H 2.183313 3.252848 3.299088 3.111888 2.239089 30 H 3.528354 4.654220 4.959356 4.233697 2.805376 16 17 18 19 20 16 C 0.000000 17 H 2.167164 0.000000 18 H 2.979993 3.057733 0.000000 19 H 3.953354 3.926599 2.541988 0.000000 20 H 3.517376 4.704662 2.919316 2.372970 0.000000 21 H 3.188237 4.367785 3.824120 2.714653 1.770567 22 H 3.041932 2.833754 3.084248 1.770507 3.047300 23 H 3.473260 2.389029 1.771014 2.453846 3.981425 24 H 2.176089 1.769934 2.379890 4.331958 4.578084 25 H 2.760000 3.309781 3.577506 5.752025 5.330719 26 H 3.799950 4.844949 3.335436 5.634953 4.651097 27 H 4.502917 6.347749 5.639009 7.299847 5.565192 28 H 4.215147 6.284591 5.106524 6.021975 3.856070 29 H 1.100397 2.303032 3.905443 4.399903 4.127001 30 H 2.230012 4.072495 4.785729 5.997132 4.875191 21 22 23 24 25 21 H 0.000000 22 H 2.360841 0.000000 23 H 4.318813 2.547949 0.000000 24 H 4.822254 3.848453 2.621614 0.000000 25 H 5.685317 5.320583 4.340883 1.800128 0.000000 26 H 5.664466 5.872151 4.837196 3.218650 2.363052 27 H 6.084573 7.143862 7.084102 5.168486 3.854049 28 H 4.409929 6.068583 6.613019 5.486992 4.890969 29 H 3.305949 3.093055 4.042399 2.943484 3.541671 30 H 4.568546 5.153525 5.600971 3.631304 2.929881 26 27 28 29 30 26 H 0.000000 27 H 3.083546 0.000000 28 H 3.832077 2.393818 0.000000 29 H 4.847988 5.164464 4.830762 0.000000 30 H 3.923188 3.066200 3.505980 2.401182 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): 1.7099460 0.7287102 0.6200731 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 421.0161627242 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\TS IRC.chk" B after Tr= 0.000045 -0.000057 -0.000036 Rot= 1.000000 0.000016 -0.000026 -0.000035 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) = 0.120251277345E-01 A.U. after 11 cycles NFock= 10 Conv=0.60D-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=8.06D-03 Max=7.01D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.52D-04 Max=1.26D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.42D-04 Max=2.01D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.08D-05 Max=4.85D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.25D-06 Max=6.89D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.08D-06 Max=1.33D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=2.01D-07 Max=1.78D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 30 RMS=2.88D-08 Max=2.85D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.05D-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 0.000480299 0.000199042 0.000797094 2 6 -0.000021318 -0.000040560 0.000135185 3 6 -0.000190548 0.000093205 -0.000211633 4 6 -0.000510825 0.000126309 -0.001052054 5 6 -0.000223086 -0.000031778 -0.000416219 6 6 0.000359893 0.000536977 0.000349286 7 1 0.000057829 -0.000028221 0.000123895 8 1 -0.000073313 0.000073224 -0.000152479 9 1 -0.000028254 0.000010564 -0.000064311 10 1 0.000056655 0.000045900 0.000069202 11 6 0.000281982 -0.000379380 -0.000621201 12 6 0.000311590 -0.000757826 -0.000269077 13 6 -0.000041042 -0.000196031 0.000102509 14 6 -0.000338819 0.000187823 0.000980191 15 6 -0.000168910 0.000144773 0.000336017 16 6 0.000022721 0.000187581 -0.000100174 17 1 0.000021710 -0.000004922 -0.000095218 18 1 0.000036875 -0.000108969 0.000008423 19 1 0.000008073 -0.000047660 0.000016259 20 1 -0.000048224 -0.000056124 0.000140204 21 1 -0.000045387 0.000092423 0.000130586 22 1 -0.000025371 0.000030495 -0.000027824 23 1 0.000042318 -0.000079219 -0.000066771 24 1 0.000037931 -0.000064347 -0.000065354 25 1 0.000073241 0.000077520 0.000084352 26 1 0.000034315 0.000106433 -0.000007337 27 1 -0.000014301 -0.000065576 -0.000005916 28 1 -0.000059916 -0.000075897 -0.000127235 29 1 -0.000009072 0.000060465 -0.000023858 30 1 -0.000027047 -0.000036224 0.000033460 ------------------------------------------------------------------- Cartesian Forces: Max 0.001052054 RMS 0.000260903 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 = 0.011128869 at pt 36 Point Number: 69 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17539 NET REACTION COORDINATE UP TO THIS POINT = 12.09966 # 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 -1.787246 -1.365313 0.057964 2 6 0 -0.842791 -0.701457 -0.935628 3 6 0 -0.538229 0.769723 -0.614375 4 6 0 -1.552971 1.746520 -0.186361 5 6 0 -2.823203 0.982940 0.250633 6 6 0 -2.486919 -0.336384 0.968408 7 1 0 -2.546103 -1.954991 -0.489213 8 1 0 -1.162717 2.356588 0.654416 9 1 0 -3.432595 1.623716 0.912562 10 1 0 -3.411819 -0.779949 1.380137 11 6 0 1.342080 -1.645318 0.330912 12 6 0 2.176686 -0.699142 1.221249 13 6 0 2.977645 0.338209 0.412407 14 6 0 2.046214 1.320458 -0.336840 15 6 0 0.795688 0.608985 -0.646839 16 6 0 0.724437 -0.911547 -0.860160 17 1 0 1.978194 -2.472852 -0.031610 18 1 0 1.499975 -0.167453 1.919168 19 1 0 3.650909 0.899784 1.083375 20 1 0 1.848245 2.218777 0.280159 21 1 0 2.536142 1.685198 -1.261595 22 1 0 3.625334 -0.184834 -0.315790 23 1 0 2.864116 -1.294684 1.848210 24 1 0 0.544419 -2.116071 0.943003 25 1 0 -1.230247 -2.092087 0.686230 26 1 0 -1.833418 -0.117605 1.835712 27 1 0 -3.446348 0.768761 -0.638368 28 1 0 -1.794568 2.463107 -0.996018 29 1 0 1.147577 -1.270161 -1.810709 30 1 0 -1.210867 -0.847294 -1.967671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523130 0.000000 3 C 2.563292 1.536337 0.000000 4 C 3.130189 2.656755 1.472083 0.000000 5 C 2.573834 2.857698 2.452511 1.545156 0.000000 6 C 1.541800 2.542005 2.743369 2.558171 1.539125 7 H 1.105887 2.161459 3.386930 3.844374 3.042301 8 H 3.820778 3.461536 2.125549 1.109680 2.192525 9 H 3.517358 3.940725 3.382040 2.180756 1.104582 10 H 2.174863 3.459600 3.825844 3.506034 2.174862 11 C 3.153662 2.696045 3.203366 4.489260 4.925827 12 C 4.184469 3.710710 3.591357 4.676855 5.363804 13 C 5.072653 4.182563 3.688069 4.782085 5.838808 14 C 4.697303 3.576735 2.657005 3.627437 4.916326 15 C 3.326582 2.117846 1.343959 2.649948 3.747222 16 C 2.712455 1.583047 2.116933 3.564536 4.172373 17 H 3.925966 3.451528 4.145636 5.504196 5.922464 18 H 3.962925 3.731430 3.383994 4.173370 4.774650 19 H 5.979604 5.180124 4.521963 5.423058 6.527979 20 H 5.109978 4.153021 2.931759 3.465392 4.832245 21 H 5.453305 4.149646 3.272421 4.228561 5.612716 22 H 5.552410 4.540401 4.282008 5.528266 6.577854 23 H 4.984490 4.673631 4.679963 5.735770 6.331305 24 H 2.604533 2.730336 3.453312 4.538074 4.628620 25 H 1.110480 2.171266 3.218760 3.949742 3.490422 26 H 2.172394 3.000425 2.909948 2.764487 2.168721 27 H 2.791374 3.004732 2.908219 2.178348 1.106573 28 H 3.970860 3.305146 2.142799 1.107886 2.191603 29 H 3.480543 2.247389 2.904184 4.362548 5.009260 30 H 2.168814 1.105379 2.213277 3.165118 3.297007 6 7 8 9 10 6 C 0.000000 7 H 2.179002 0.000000 8 H 3.017317 4.670264 0.000000 9 H 2.177020 3.944361 2.399185 0.000000 10 H 1.105310 2.371636 3.927212 2.448808 0.000000 11 C 4.096455 3.985783 4.732221 5.815704 4.944622 12 C 4.684521 5.177603 4.561842 6.079062 5.591347 13 C 5.534046 6.048427 4.612484 6.556970 6.558355 14 C 4.999809 5.642797 3.514739 5.627638 6.095066 15 C 3.778658 4.215019 2.929630 4.619501 4.872462 16 C 3.739958 3.452942 4.066448 5.181797 4.705833 17 H 5.049927 4.576772 5.801676 6.852005 5.823331 18 H 4.102171 5.036501 3.880761 5.343387 4.979099 19 H 6.262129 7.001838 5.047502 7.122449 7.265789 20 H 5.078995 6.109220 3.037261 5.351757 6.153908 21 H 5.855839 6.298950 4.219410 6.352681 6.959449 22 H 6.247542 6.422630 5.506865 7.388780 7.263047 23 H 5.506901 5.930431 5.565277 7.002932 6.314380 24 H 3.515244 3.410060 4.796069 5.459265 4.198586 25 H 2.177462 1.769728 4.449301 4.325362 2.638649 26 H 1.107765 3.047816 2.822576 2.538065 1.771326 27 H 2.173380 2.872545 3.067158 1.771022 2.544417 28 H 3.489337 4.510128 1.770456 2.651488 4.333477 29 H 4.669582 3.982288 4.956572 6.063720 5.586582 30 H 3.241897 2.279405 4.140353 4.397465 4.007061 11 12 13 14 15 11 C 0.000000 12 C 1.544188 0.000000 13 C 2.572178 1.540084 0.000000 14 C 3.120501 2.554105 1.547174 0.000000 15 C 2.517226 2.666103 2.440544 1.471770 0.000000 16 C 1.529233 2.546843 2.873719 2.646281 1.537075 17 H 1.104933 2.180620 3.016309 3.806179 3.357759 18 H 2.175218 1.108027 2.170145 2.757141 2.771871 19 H 3.517732 2.179199 1.104015 2.183810 3.351193 20 H 3.897437 3.083469 2.197628 1.107636 2.135096 21 H 3.879975 3.461040 2.193533 1.108258 2.136665 22 H 2.786484 2.173840 1.106051 2.181736 2.957472 23 H 2.177552 1.104676 2.177329 3.504622 3.758672 24 H 1.110192 2.179313 3.496515 3.962716 3.164911 25 H 2.634903 3.719373 4.866998 4.840178 3.630051 26 H 3.831725 4.098377 5.037846 4.673281 3.688251 27 H 5.449433 6.101757 6.523587 5.528429 4.245053 28 H 5.336521 5.539581 5.410440 4.061005 3.204547 29 H 2.182915 3.252368 3.298219 3.113060 2.238215 30 H 3.526736 4.654748 4.961232 4.238789 2.809201 16 17 18 19 20 16 C 0.000000 17 H 2.167043 0.000000 18 H 2.979899 3.057629 0.000000 19 H 3.952529 3.926302 2.542452 0.000000 20 H 3.515993 4.703773 2.915774 2.373709 0.000000 21 H 3.191631 4.371905 3.824030 2.712649 1.770569 22 H 3.039680 2.833524 3.084233 1.770512 3.048040 23 H 3.472792 2.388862 1.771035 2.453509 3.979345 24 H 2.175932 1.769993 2.379727 4.331902 4.574958 25 H 2.757859 3.309738 3.560683 5.738876 5.312773 26 H 3.800091 4.854118 3.334811 5.628405 4.629587 27 H 4.502008 6.348375 5.646556 7.304288 5.565875 28 H 4.213328 6.287091 5.125638 6.034987 3.867611 29 H 1.100543 2.302518 3.905398 4.398984 4.127391 30 H 2.230721 4.069507 4.787313 5.999836 4.879724 21 22 23 24 25 21 H 0.000000 22 H 2.361760 0.000000 23 H 4.319508 2.548356 0.000000 24 H 4.824610 3.847893 2.622036 0.000000 25 H 5.678696 5.312092 4.330110 1.793305 0.000000 26 H 5.651236 5.867833 4.842778 3.231858 2.362986 27 H 6.084279 7.142975 7.089628 5.171964 3.853585 28 H 4.408029 6.070391 6.626761 5.495410 4.888579 29 H 3.311161 3.090631 4.041633 2.943178 3.544618 30 H 4.577351 5.153291 5.600589 3.628064 2.931395 26 27 28 29 30 26 H 0.000000 27 H 3.083546 0.000000 28 H 3.831485 2.393136 0.000000 29 H 4.848825 5.160982 4.822574 0.000000 30 H 3.922466 3.062034 3.499081 2.401190 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): 1.7100681 0.7287646 0.6198191 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 421.0117104757 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\TS IRC.chk" B after Tr= 0.000046 -0.000051 -0.000038 Rot= 1.000000 0.000014 -0.000026 -0.000035 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) = 0.118807106068E-01 A.U. after 11 cycles NFock= 10 Conv=0.61D-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=8.06D-03 Max=7.01D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.51D-04 Max=1.27D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.42D-04 Max=2.01D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.07D-05 Max=4.85D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.25D-06 Max=6.84D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.08D-06 Max=1.33D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=2.01D-07 Max=1.78D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 30 RMS=2.88D-08 Max=2.84D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.05D-09 Max=2.98D-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 0.000432166 0.000192282 0.000737191 2 6 -0.000020804 -0.000045513 0.000131057 3 6 -0.000178950 0.000079453 -0.000196629 4 6 -0.000470127 0.000110625 -0.000982429 5 6 -0.000206967 -0.000020811 -0.000386924 6 6 0.000323565 0.000509799 0.000317614 7 1 0.000052554 -0.000023835 0.000114573 8 1 -0.000068065 0.000065993 -0.000143973 9 1 -0.000025489 0.000010622 -0.000059652 10 1 0.000051637 0.000044626 0.000063259 11 6 0.000276622 -0.000355018 -0.000580937 12 6 0.000312214 -0.000708526 -0.000259581 13 6 -0.000036572 -0.000169511 0.000093930 14 6 -0.000327105 0.000174427 0.000923453 15 6 -0.000160527 0.000127927 0.000318606 16 6 0.000021196 0.000168038 -0.000085387 17 1 0.000020916 -0.000003651 -0.000089241 18 1 0.000037478 -0.000103673 0.000007412 19 1 0.000007021 -0.000042917 0.000014883 20 1 -0.000046332 -0.000055358 0.000130443 21 1 -0.000044840 0.000086105 0.000125275 22 1 -0.000023786 0.000031514 -0.000025410 23 1 0.000041952 -0.000073223 -0.000065055 24 1 0.000037673 -0.000060066 -0.000060997 25 1 0.000065166 0.000072220 0.000077346 26 1 0.000030315 0.000098942 -0.000008111 27 1 -0.000013194 -0.000059307 -0.000004449 28 1 -0.000054243 -0.000072643 -0.000117027 29 1 -0.000009021 0.000056152 -0.000021134 30 1 -0.000024455 -0.000034674 0.000031891 ------------------------------------------------------------------- Cartesian Forces: Max 0.000982429 RMS 0.000243727 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 = 0.011889139 at pt 36 Point Number: 70 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17539 NET REACTION COORDINATE UP TO THIS POINT = 12.27505 # 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 -1.783135 -1.363380 0.065111 2 6 0 -0.842944 -0.701885 -0.934367 3 6 0 -0.539949 0.770356 -0.616318 4 6 0 -1.557557 1.747495 -0.195898 5 6 0 -2.825236 0.982836 0.246873 6 6 0 -2.483835 -0.331460 0.971475 7 1 0 -2.541284 -1.958612 -0.476893 8 1 0 -1.169619 2.365750 0.639853 9 1 0 -3.435685 1.625485 0.905956 10 1 0 -3.406539 -0.775328 1.387702 11 6 0 1.344833 -1.648777 0.325293 12 6 0 2.179821 -0.706062 1.218696 13 6 0 2.977336 0.336594 0.413353 14 6 0 2.042935 1.322090 -0.327813 15 6 0 0.794111 0.610139 -0.643733 16 6 0 0.724611 -0.909911 -0.860978 17 1 0 1.981124 -2.473989 -0.042235 18 1 0 1.503835 -0.179005 1.920808 19 1 0 3.651977 0.895126 1.085492 20 1 0 1.842294 2.214607 0.296802 21 1 0 2.531926 1.696145 -1.249329 22 1 0 3.623480 -0.181729 -0.319609 23 1 0 2.869568 -1.303753 1.841070 24 1 0 0.548522 -2.123321 0.936413 25 1 0 -1.222158 -2.084777 0.696204 26 1 0 -1.829080 -0.105936 1.836109 27 1 0 -3.448836 0.761808 -0.640113 28 1 0 -1.801460 2.456502 -1.011537 29 1 0 1.146783 -1.263919 -1.813856 30 1 0 -1.213841 -0.851394 -1.964673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523316 0.000000 3 C 2.561774 1.536377 0.000000 4 C 3.129944 2.656214 1.472100 0.000000 5 C 2.573662 2.857113 2.452097 1.545237 0.000000 6 C 1.541861 2.542041 2.741127 2.557890 1.539148 7 H 1.105829 2.161713 3.387041 3.844724 3.042463 8 H 3.822713 3.463419 2.125966 1.109601 2.192704 9 H 3.517280 3.940273 3.381398 2.180902 1.104554 10 H 2.174969 3.459685 3.823947 3.505874 2.174981 11 C 3.151719 2.696242 3.207996 4.497797 4.931633 12 C 4.179456 3.711174 3.597810 4.689245 5.370979 13 C 5.066880 4.182024 3.690483 4.788224 5.840820 14 C 4.690944 3.576686 2.656866 3.627936 4.913699 15 C 3.322564 2.117976 1.343926 2.650373 3.745898 16 C 2.711470 1.583001 2.117137 3.565450 4.172678 17 H 3.926146 3.451320 4.148633 5.510608 5.927420 18 H 3.956075 3.732667 3.393427 4.190939 4.784641 19 H 5.973481 5.180211 4.525921 5.432102 6.531864 20 H 5.098961 4.151170 2.931677 3.466978 4.827586 21 H 5.450523 4.152048 3.270200 4.223296 5.607728 22 H 5.547594 4.538440 4.281197 5.529951 6.577465 23 H 4.980485 4.674189 4.686736 5.749678 6.340405 24 H 2.602558 2.730655 3.459640 4.549826 4.637448 25 H 1.110581 2.171396 3.215573 3.949006 3.490273 26 H 2.172490 3.000527 2.905881 2.763690 2.168738 27 H 2.790756 3.003274 2.908997 2.178495 1.106560 28 H 3.968753 3.301532 2.142591 1.107902 2.191667 29 H 3.482073 2.246864 2.901282 4.358883 5.007139 30 H 2.169388 1.105190 2.214106 3.162425 3.294226 6 7 8 9 10 6 C 0.000000 7 H 2.179150 0.000000 8 H 3.018622 4.672118 0.000000 9 H 2.177142 3.944361 2.398720 0.000000 10 H 1.105281 2.371823 3.928035 2.448843 0.000000 11 C 4.100192 3.980126 4.747404 5.823343 4.946429 12 C 4.685204 5.170371 4.581467 6.088336 5.589346 13 C 5.530116 6.042819 4.622338 6.559782 6.552830 14 C 4.991395 5.639175 3.513703 5.624012 6.085961 15 C 3.773650 4.213214 2.930187 4.617753 4.867413 16 C 3.739869 3.451574 4.070695 5.182505 4.705431 17 H 5.055086 4.572386 5.815109 6.859051 5.827271 18 H 4.101949 5.027818 3.906914 5.355835 4.975096 19 H 6.258250 6.995809 5.060544 7.127455 7.259779 20 H 5.064882 6.101648 3.035152 5.345577 6.138405 21 H 5.848163 6.300108 4.209372 6.345284 6.951797 22 H 6.244086 6.417660 5.512169 7.389171 7.258681 23 H 5.510033 5.922762 5.587773 7.015062 6.314610 24 H 3.522384 3.401685 4.815778 5.470684 4.202768 25 H 2.177550 1.769793 4.451194 4.325477 2.639005 26 H 1.107771 3.047888 2.824031 2.538540 1.771308 27 H 2.173403 2.872451 3.066883 1.771001 2.544918 28 H 3.488654 4.508482 1.770466 2.652934 4.333284 29 H 4.670004 3.983956 4.955896 6.061770 5.587615 30 H 3.241015 2.280685 4.139508 4.394546 4.006511 11 12 13 14 15 11 C 0.000000 12 C 1.544049 0.000000 13 C 2.571871 1.540044 0.000000 14 C 3.120889 2.554178 1.547138 0.000000 15 C 2.518930 2.668562 2.441051 1.471816 0.000000 16 C 1.528999 2.546416 2.872710 2.646521 1.537068 17 H 1.104951 2.180594 3.016516 3.807307 3.358965 18 H 2.175127 1.108020 2.170131 2.756848 2.775487 19 H 3.517422 2.179171 1.104024 2.183745 3.352437 20 H 3.895384 3.081253 2.197462 1.107695 2.134857 21 H 3.882928 3.462040 2.193463 1.108251 2.136857 22 H 2.785743 2.173812 1.106071 2.181665 2.955916 23 H 2.177484 1.104688 2.177322 3.504630 3.760951 24 H 1.110302 2.179322 3.496271 3.962625 3.166857 25 H 2.630040 3.707738 4.855800 4.828684 3.622616 26 H 3.838834 4.100322 5.032067 4.659863 3.680151 27 H 5.451806 6.106685 6.525817 5.529104 4.245658 28 H 5.342246 5.552149 5.418599 4.066171 3.206451 29 H 2.182498 3.251883 3.297427 3.114298 2.237333 30 H 3.525134 4.655309 4.963092 4.243811 2.812975 16 17 18 19 20 16 C 0.000000 17 H 2.166911 0.000000 18 H 2.979891 3.057497 0.000000 19 H 3.951756 3.926124 2.542838 0.000000 20 H 3.514582 4.702888 2.912272 2.374450 0.000000 21 H 3.195111 4.376126 3.823994 2.710633 1.770569 22 H 3.037560 2.833501 3.084213 1.770519 3.048772 23 H 3.472322 2.388644 1.771057 2.453189 3.977301 24 H 2.175773 1.770047 2.379500 4.331822 4.571714 25 H 2.755910 3.310256 3.544384 5.726130 5.294818 26 H 3.800263 4.863487 3.334792 5.622058 4.607969 27 H 4.501232 6.349197 5.654414 7.308695 5.566371 28 H 4.211466 6.289454 5.144854 6.047760 3.879073 29 H 1.100694 2.301963 3.905411 4.398146 4.127803 30 H 2.231403 4.066494 4.789032 6.002501 4.884116 21 22 23 24 25 21 H 0.000000 22 H 2.362685 0.000000 23 H 4.320181 2.548697 0.000000 24 H 4.826975 3.847433 2.622470 0.000000 25 H 5.672180 5.304119 4.320062 1.787315 0.000000 26 H 5.637890 5.863726 4.848926 3.245349 2.362954 27 H 6.083884 7.142173 7.095424 5.175739 3.853166 28 H 4.406010 6.071985 6.640436 5.503790 4.886224 29 H 3.316518 3.088355 4.040799 2.942867 3.547689 30 H 4.586114 5.153092 5.600226 3.624916 2.932843 26 27 28 29 30 26 H 0.000000 27 H 3.083548 0.000000 28 H 3.830919 2.392444 0.000000 29 H 4.849632 5.157612 4.814290 0.000000 30 H 3.921756 3.058118 3.492269 2.401139 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): 1.7102299 0.7287799 0.6195460 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 421.0046078435 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\TS IRC.chk" B after Tr= 0.000047 -0.000045 -0.000040 Rot= 1.000000 0.000012 -0.000026 -0.000035 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) = 0.117461207448E-01 A.U. after 11 cycles NFock= 10 Conv=0.63D-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=8.06D-03 Max=7.01D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.51D-04 Max=1.27D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.42D-04 Max=2.00D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.07D-05 Max=4.85D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.24D-06 Max=6.80D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.08D-06 Max=1.33D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=2.00D-07 Max=1.78D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 30 RMS=2.88D-08 Max=2.84D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.04D-09 Max=2.96D-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 0.000387671 0.000184297 0.000678595 2 6 -0.000020058 -0.000048599 0.000125949 3 6 -0.000167167 0.000067671 -0.000181662 4 6 -0.000431057 0.000096148 -0.000912844 5 6 -0.000191397 -0.000012050 -0.000358511 6 6 0.000289408 0.000480813 0.000287056 7 1 0.000047717 -0.000019919 0.000105547 8 1 -0.000063033 0.000058993 -0.000135353 9 1 -0.000022944 0.000010442 -0.000055171 10 1 0.000046875 0.000043021 0.000057473 11 6 0.000267450 -0.000329710 -0.000539461 12 6 0.000309965 -0.000658941 -0.000248967 13 6 -0.000031977 -0.000146426 0.000084235 14 6 -0.000313172 0.000160905 0.000865930 15 6 -0.000151733 0.000113014 0.000300885 16 6 0.000019663 0.000150300 -0.000071524 17 1 0.000019673 -0.000002570 -0.000083013 18 1 0.000037896 -0.000098072 0.000006366 19 1 0.000006242 -0.000038638 0.000013281 20 1 -0.000044022 -0.000054518 0.000120658 21 1 -0.000044063 0.000079679 0.000119804 22 1 -0.000022474 0.000031947 -0.000023156 23 1 0.000041141 -0.000067243 -0.000063091 24 1 0.000036816 -0.000055515 -0.000056537 25 1 0.000057764 0.000067103 0.000070551 26 1 0.000026524 0.000091496 -0.000008774 27 1 -0.000012033 -0.000053433 -0.000003149 28 1 -0.000048857 -0.000069231 -0.000106915 29 1 -0.000008845 0.000051946 -0.000018461 30 1 -0.000021975 -0.000032910 0.000030259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000912844 RMS 0.000226644 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 = 0.012773916 at pt 48 Point Number: 71 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17539 NET REACTION COORDINATE UP TO THIS POINT = 12.45044 # 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 -1.779169 -1.361393 0.072186 2 6 0 -0.843104 -0.702374 -0.933069 3 6 0 -0.541678 0.770921 -0.618249 4 6 0 -1.562087 1.748399 -0.205426 5 6 0 -2.827262 0.982806 0.243122 6 6 0 -2.480870 -0.326473 0.974458 7 1 0 -2.536625 -1.962008 -0.464713 8 1 0 -1.176443 2.374749 0.625242 9 1 0 -3.438698 1.627343 0.899396 10 1 0 -3.401424 -0.770557 1.395118 11 6 0 1.347684 -1.652229 0.319691 12 6 0 2.183161 -0.712987 1.216064 13 6 0 2.977057 0.335086 0.414262 14 6 0 2.039562 1.323703 -0.318709 15 6 0 0.792508 0.611228 -0.640579 16 6 0 0.724781 -0.908330 -0.861717 17 1 0 1.984109 -2.475100 -0.052878 18 1 0 1.507989 -0.190692 1.922494 19 1 0 3.653040 0.890626 1.087551 20 1 0 1.836172 2.210277 0.313543 21 1 0 2.527531 1.707170 -1.236883 22 1 0 3.621671 -0.178373 -0.323486 23 1 0 2.875352 -1.312811 1.833678 24 1 0 0.552796 -2.130538 0.929906 25 1 0 -1.214385 -2.077502 0.706055 26 1 0 -1.824907 -0.094307 1.836422 27 1 0 -3.451341 0.755041 -0.641804 28 1 0 -1.808211 2.449800 -1.026974 29 1 0 1.145959 -1.257724 -1.816914 30 1 0 -1.216734 -0.855580 -1.961645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523502 0.000000 3 C 2.560243 1.536414 0.000000 4 C 3.129696 2.655690 1.472115 0.000000 5 C 2.573516 2.856596 2.451683 1.545314 0.000000 6 C 1.541927 2.542093 2.738878 2.557612 1.539172 7 H 1.105775 2.161955 3.387076 3.845006 3.042602 8 H 3.824644 3.465276 2.126373 1.109525 2.192881 9 H 3.517223 3.939876 3.380744 2.181044 1.104526 10 H 2.175074 3.459784 3.822035 3.505715 2.175096 11 C 3.150088 2.696513 3.212643 4.506305 4.937555 12 C 4.174798 3.711760 3.604363 4.701695 5.378352 13 C 5.061298 4.181537 3.692902 4.794298 5.842855 14 C 4.684574 3.576617 2.656707 3.628371 4.910992 15 C 3.318552 2.118095 1.343894 2.650780 3.744560 16 C 2.710573 1.582963 2.117329 3.566328 4.173018 17 H 3.926607 3.451148 4.151613 5.516948 5.932455 18 H 3.949631 3.734126 3.403118 4.208739 4.794976 19 H 5.967532 5.180334 4.529872 5.441058 6.535738 20 H 5.087806 4.149229 2.931579 3.468548 4.822786 21 H 5.447697 4.154442 3.267922 4.217888 5.602582 22 H 5.543029 4.536561 4.280365 5.531522 6.577091 23 H 4.976925 4.674872 4.693610 5.763663 6.349766 24 H 2.601025 2.731092 3.465995 4.561563 4.646437 25 H 1.110668 2.171532 3.212448 3.948317 3.490152 26 H 2.172585 3.000627 2.901845 2.762929 2.168754 27 H 2.790202 3.001965 2.909801 2.178638 1.106546 28 H 3.966634 3.297947 2.142381 1.107918 2.191730 29 H 3.483650 2.246323 2.898330 4.355133 5.005018 30 H 2.169942 1.105007 2.214930 3.159791 3.291574 6 7 8 9 10 6 C 0.000000 7 H 2.179288 0.000000 8 H 3.019947 4.673923 0.000000 9 H 2.177261 3.944359 2.398244 0.000000 10 H 1.105254 2.372004 3.928893 2.448889 0.000000 11 C 4.104166 3.974810 4.762471 5.831047 4.948527 12 C 4.686251 5.163472 4.601100 6.097763 5.587751 13 C 5.526341 6.037378 4.632094 6.562560 6.547484 14 C 4.982937 5.635485 3.512610 5.620258 6.076796 15 C 3.768638 4.211365 2.930713 4.615963 4.862351 16 C 3.739826 3.450307 4.074839 5.183215 4.705089 17 H 5.060440 4.568360 5.828376 6.866127 5.831477 18 H 4.102220 5.019484 3.933259 5.368584 4.971590 19 H 6.254516 6.989920 5.073485 7.132383 7.253936 20 H 5.050620 6.093849 3.033160 5.339222 6.122711 21 H 5.840361 6.301174 4.199119 6.337661 6.943996 22 H 6.240802 6.412949 5.517283 7.389510 7.254526 23 H 5.513641 5.915535 5.610299 7.027419 6.315401 24 H 3.529840 3.393802 4.835359 5.482210 4.207354 25 H 2.177643 1.769847 4.453145 4.325601 2.639328 26 H 1.107778 3.047962 2.825544 2.538980 1.771291 27 H 2.173427 2.872354 3.066598 1.770979 2.545387 28 H 3.487964 4.506748 1.770475 2.654397 4.333078 29 H 4.670425 3.985711 4.955052 6.059788 5.588665 30 H 3.240169 2.281907 4.138675 4.391763 4.005991 11 12 13 14 15 11 C 0.000000 12 C 1.543917 0.000000 13 C 2.571618 1.540005 0.000000 14 C 3.121285 2.554262 1.547096 0.000000 15 C 2.520631 2.671065 2.441557 1.471857 0.000000 16 C 1.528764 2.546017 2.871751 2.646786 1.537058 17 H 1.104971 2.180568 3.016838 3.808496 3.360168 18 H 2.175032 1.108013 2.170108 2.756620 2.779269 19 H 3.517155 2.179136 1.104035 2.183674 3.353675 20 H 3.893277 3.079028 2.197294 1.107756 2.134606 21 H 3.885940 3.463048 2.193392 1.108244 2.137048 22 H 2.785130 2.173785 1.106092 2.181588 2.954350 23 H 2.177413 1.104701 2.177303 3.504642 3.763258 24 H 1.110400 2.179318 3.496031 3.962485 3.168780 25 H 2.625706 3.696664 4.844988 4.817312 3.615288 26 H 3.846157 4.102708 5.026507 4.646446 3.672080 27 H 5.454361 6.111823 6.528088 5.529717 4.246285 28 H 5.347880 5.564664 5.426598 4.071251 3.208330 29 H 2.182065 3.251381 3.296681 3.115591 2.236442 30 H 3.523548 4.655905 4.964927 4.248761 2.816699 16 17 18 19 20 16 C 0.000000 17 H 2.166770 0.000000 18 H 2.979975 3.057336 0.000000 19 H 3.951023 3.926069 2.543151 0.000000 20 H 3.513138 4.702010 2.908793 2.375199 0.000000 21 H 3.198672 4.380475 3.824005 2.708599 1.770569 22 H 3.035540 2.833689 3.084190 1.770527 3.049501 23 H 3.471845 2.388373 1.771079 2.452883 3.975279 24 H 2.175611 1.770097 2.379207 4.331719 4.568329 25 H 2.754131 3.311258 3.528611 5.713767 5.276837 26 H 3.800460 4.873011 3.335400 5.615941 4.586258 27 H 4.500573 6.350177 5.662595 7.313089 5.566704 28 H 4.209561 6.291676 5.164178 6.060321 3.890486 29 H 1.100848 2.301374 3.905482 4.397359 4.128228 30 H 2.232063 4.063451 4.790901 6.005125 4.888373 21 22 23 24 25 21 H 0.000000 22 H 2.363622 0.000000 23 H 4.320834 2.548980 0.000000 24 H 4.829344 3.847068 2.622927 0.000000 25 H 5.665747 5.296611 4.310711 1.782092 0.000000 26 H 5.624432 5.859819 4.855635 3.259061 2.362949 27 H 6.083385 7.141434 7.101483 5.179763 3.852790 28 H 4.403887 6.073369 6.654046 5.512098 4.883900 29 H 3.322013 3.086175 4.039883 2.942561 3.550863 30 H 4.594833 5.152896 5.599884 3.621854 2.934233 26 27 28 29 30 26 H 0.000000 27 H 3.083550 0.000000 28 H 3.830378 2.391745 0.000000 29 H 4.850407 5.154345 4.805919 0.000000 30 H 3.921062 3.054430 3.485540 2.401039 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): 1.7104375 0.7287568 0.6192547 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 420.9950672001 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\TS IRC.chk" B after Tr= 0.000047 -0.000041 -0.000043 Rot= 1.000000 0.000010 -0.000026 -0.000035 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) = 0.116212996926E-01 A.U. after 11 cycles NFock= 10 Conv=0.66D-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=8.06D-03 Max=7.00D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.51D-04 Max=1.27D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.42D-04 Max=2.00D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.07D-05 Max=4.85D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.24D-06 Max=6.75D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.07D-06 Max=1.33D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=2.00D-07 Max=1.78D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 30 RMS=2.88D-08 Max=2.84D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.04D-09 Max=2.93D-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 0.000346468 0.000175207 0.000621248 2 6 -0.000019104 -0.000050029 0.000119976 3 6 -0.000155221 0.000057654 -0.000166739 4 6 -0.000393479 0.000082840 -0.000843356 5 6 -0.000176342 -0.000005280 -0.000330938 6 6 0.000257226 0.000450226 0.000257568 7 1 0.000043282 -0.000016425 0.000096796 8 1 -0.000058198 0.000052220 -0.000126626 9 1 -0.000020602 0.000010047 -0.000050858 10 1 0.000042347 0.000041117 0.000051840 11 6 0.000254944 -0.000303682 -0.000496957 12 6 0.000305047 -0.000609174 -0.000237283 13 6 -0.000027295 -0.000126405 0.000073537 14 6 -0.000297229 0.000147383 0.000807724 15 6 -0.000142562 0.000099850 0.000282861 16 6 0.000018151 0.000134179 -0.000058551 17 1 0.000018050 -0.000001673 -0.000076576 18 1 0.000038130 -0.000092203 0.000005287 19 1 0.000005701 -0.000034776 0.000011474 20 1 -0.000041338 -0.000053610 0.000110854 21 1 -0.000043078 0.000073165 0.000114204 22 1 -0.000021410 0.000031856 -0.000021048 23 1 0.000039910 -0.000061283 -0.000060896 24 1 0.000035428 -0.000050748 -0.000051976 25 1 0.000050964 0.000062153 0.000063953 26 1 0.000022922 0.000084101 -0.000009331 27 1 -0.000010823 -0.000047925 -0.000002003 28 1 -0.000043731 -0.000065663 -0.000096910 29 1 -0.000008555 0.000047838 -0.000015845 30 1 -0.000019603 -0.000030959 0.000028572 ------------------------------------------------------------------- Cartesian Forces: Max 0.000843356 RMS 0.000209641 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 = 0.000000003 at pt 11 Maximum DWI gradient std dev = 0.013814933 at pt 48 Point Number: 72 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17539 NET REACTION COORDINATE UP TO THIS POINT = 12.62583 # 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 -1.775335 -1.359355 0.079188 2 6 0 -0.843268 -0.702916 -0.931735 3 6 0 -0.543414 0.771425 -0.620167 4 6 0 -1.566565 1.749233 -0.214938 5 6 0 -2.829287 0.982841 0.239375 6 6 0 -2.478024 -0.321433 0.977353 7 1 0 -2.532110 -1.965198 -0.452670 8 1 0 -1.183199 2.383584 0.610596 9 1 0 -3.441646 1.629277 0.892868 10 1 0 -3.396472 -0.765654 1.402380 11 6 0 1.350613 -1.655663 0.314122 12 6 0 2.186707 -0.719914 1.213353 13 6 0 2.976815 0.333672 0.415116 14 6 0 2.036101 1.325294 -0.309527 15 6 0 0.790880 0.612261 -0.637374 16 6 0 0.724948 -0.906798 -0.862372 17 1 0 1.987105 -2.476200 -0.063510 18 1 0 1.512460 -0.202495 1.924229 19 1 0 3.654131 0.886256 1.089516 20 1 0 1.829903 2.205774 0.330394 21 1 0 2.522958 1.718276 -1.224255 22 1 0 3.619886 -0.174796 -0.327451 23 1 0 2.881470 -1.321855 1.826026 24 1 0 0.557205 -2.137681 0.923504 25 1 0 -1.206900 -2.070252 0.715787 26 1 0 -1.820902 -0.082722 1.836651 27 1 0 -3.453858 0.748445 -0.643452 28 1 0 -1.814826 2.443009 -1.042319 29 1 0 1.145114 -1.251572 -1.819873 30 1 0 -1.219547 -0.859837 -1.958592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523690 0.000000 3 C 2.558702 1.536447 0.000000 4 C 3.129443 2.655182 1.472126 0.000000 5 C 2.573394 2.856142 2.451269 1.545387 0.000000 6 C 1.541997 2.542160 2.736627 2.557337 1.539197 7 H 1.105725 2.162186 3.387045 3.845230 3.042725 8 H 3.826567 3.467106 2.126772 1.109449 2.193055 9 H 3.517185 3.939527 3.380079 2.181182 1.104499 10 H 2.175178 3.459896 3.820111 3.505557 2.175205 11 C 3.148737 2.696850 3.217296 4.514770 4.943566 12 C 4.170491 3.712471 3.611018 4.714207 5.385926 13 C 5.055899 4.181095 3.695328 4.800321 5.844923 14 C 4.678193 3.576526 2.656532 3.628756 4.908214 15 C 3.314543 2.118201 1.343864 2.651170 3.743210 16 C 2.709753 1.582933 2.117507 3.567170 4.173387 17 H 3.927297 3.450994 4.154571 5.523204 5.937535 18 H 3.943615 3.735827 3.413077 4.226781 4.805676 19 H 5.961764 5.180494 4.533827 5.449954 6.539631 20 H 5.076514 4.147202 2.931477 3.470131 4.817872 21 H 5.444823 4.156827 3.265591 4.212348 5.597284 22 H 5.538677 4.534734 4.279496 5.532976 6.576720 23 H 4.973800 4.675682 4.700586 5.777727 6.359389 24 H 2.599886 2.731628 3.472346 4.573243 4.655536 25 H 1.110743 2.171673 3.209379 3.947667 3.490055 26 H 2.172681 3.000729 2.897844 2.762203 2.168769 27 H 2.789708 3.000790 2.910628 2.178778 1.106532 28 H 3.964507 3.294389 2.142170 1.107934 2.191794 29 H 3.485266 2.245768 2.895330 4.351304 5.002895 30 H 2.170477 1.104828 2.215751 3.157213 3.289039 6 7 8 9 10 6 C 0.000000 7 H 2.179417 0.000000 8 H 3.021290 4.675682 0.000000 9 H 2.177378 3.944361 2.397757 0.000000 10 H 1.105227 2.372180 3.929783 2.448946 0.000000 11 C 4.108346 3.969801 4.777407 5.838794 4.950882 12 C 4.687665 5.156898 4.620745 6.107353 5.586565 13 C 5.522730 6.032090 4.641774 6.565324 6.542323 14 C 4.974444 5.631730 3.511481 5.616393 6.067581 15 C 3.763623 4.209475 2.931212 4.614135 4.857279 16 C 3.739822 3.449129 4.078881 5.183922 4.704798 17 H 5.065944 4.564633 5.841467 6.873204 5.835897 18 H 4.103009 5.011519 3.959800 5.381660 4.968610 19 H 6.250953 6.984176 5.086366 7.137282 7.248289 20 H 5.036225 6.085833 3.031322 5.332724 6.106843 21 H 5.832436 6.302145 4.188665 6.329820 6.936048 22 H 6.237669 6.408453 5.522216 7.389796 7.250566 23 H 5.517723 5.908739 5.632857 7.040011 6.316755 24 H 3.537552 3.386366 4.854766 5.493789 4.212285 25 H 2.177738 1.769889 4.455141 4.325733 2.639623 26 H 1.107784 3.048036 2.827108 2.539386 1.771274 27 H 2.173453 2.872260 3.066302 1.770959 2.545824 28 H 3.487269 4.504939 1.770484 2.655871 4.332860 29 H 4.670842 3.987541 4.954047 6.057774 5.589726 30 H 3.239355 2.283078 4.137853 4.389105 4.005497 11 12 13 14 15 11 C 0.000000 12 C 1.543793 0.000000 13 C 2.571417 1.539966 0.000000 14 C 3.121688 2.554353 1.547051 0.000000 15 C 2.522326 2.673614 2.442060 1.471895 0.000000 16 C 1.528527 2.545643 2.870827 2.647072 1.537046 17 H 1.104993 2.180541 3.017281 3.809761 3.361378 18 H 2.174933 1.108005 2.170077 2.756448 2.783220 19 H 3.516928 2.179094 1.104048 2.183598 3.354911 20 H 3.891103 3.076780 2.197124 1.107819 2.134345 21 H 3.889018 3.464068 2.193320 1.108238 2.137239 22 H 2.784634 2.173759 1.106112 2.181506 2.952759 23 H 2.177339 1.104716 2.177275 3.504659 3.765595 24 H 1.110487 2.179300 3.495791 3.962284 3.170666 25 H 2.621849 3.686130 4.834535 4.806044 3.608053 26 H 3.853666 4.105538 5.021178 4.633040 3.664042 27 H 5.457071 6.117171 6.530403 5.530272 4.246926 28 H 5.353414 5.577132 5.434450 4.076261 3.210190 29 H 2.181618 3.250851 3.295952 3.116927 2.235544 30 H 3.521973 4.656542 4.966730 4.253640 2.820374 16 17 18 19 20 16 C 0.000000 17 H 2.166620 0.000000 18 H 2.980162 3.057144 0.000000 19 H 3.950319 3.926137 2.543399 0.000000 20 H 3.511655 4.701144 2.905313 2.375964 0.000000 21 H 3.202313 4.384985 3.824058 2.706538 1.770569 22 H 3.033584 2.834095 3.084165 1.770536 3.050232 23 H 3.471361 2.388043 1.771101 2.452591 3.973270 24 H 2.175446 1.770143 2.378845 4.331593 4.564772 25 H 2.752499 3.312667 3.513370 5.701775 5.258812 26 H 3.800681 4.882649 3.336662 5.610090 4.564471 27 H 4.500019 6.351279 5.671119 7.317491 5.566894 28 H 4.207616 6.293755 5.183621 6.072700 3.901880 29 H 1.101007 2.300755 3.905612 4.396591 4.128659 30 H 2.232704 4.060367 4.792939 6.007707 4.892502 21 22 23 24 25 21 H 0.000000 22 H 2.364578 0.000000 23 H 4.321474 2.549208 0.000000 24 H 4.831713 3.846793 2.623418 0.000000 25 H 5.659377 5.289514 4.302035 1.777572 0.000000 26 H 5.610869 5.856106 4.862907 3.272932 2.362966 27 H 6.082781 7.140734 7.107802 5.183986 3.852454 28 H 4.401671 6.074540 6.667593 5.520300 4.881602 29 H 3.327643 3.084034 4.038867 2.942269 3.554121 30 H 4.603505 5.152671 5.599566 3.618870 2.935569 26 27 28 29 30 26 H 0.000000 27 H 3.083553 0.000000 28 H 3.829860 2.391039 0.000000 29 H 4.851147 5.151173 4.797474 0.000000 30 H 3.920384 3.050952 3.478894 2.400901 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): 1.7106976 0.7286958 0.6189453 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 420.9832814585 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\TS IRC.chk" B after Tr= 0.000048 -0.000036 -0.000045 Rot= 1.000000 0.000009 -0.000026 -0.000035 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) = 0.115061967167E-01 A.U. after 11 cycles NFock= 10 Conv=0.61D-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=8.06D-03 Max=7.00D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.51D-04 Max=1.27D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.42D-04 Max=1.99D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.07D-05 Max=4.86D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.24D-06 Max=6.70D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.07D-06 Max=1.33D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=2.00D-07 Max=1.78D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 29 RMS=2.88D-08 Max=2.83D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.03D-09 Max=2.89D-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 0.000308185 0.000165126 0.000565088 2 6 -0.000017965 -0.000050011 0.000113259 3 6 -0.000143144 0.000049204 -0.000151851 4 6 -0.000357259 0.000070661 -0.000774011 5 6 -0.000161773 -0.000000273 -0.000304161 6 6 0.000226816 0.000418242 0.000229107 7 1 0.000039204 -0.000013307 0.000088297 8 1 -0.000053543 0.000045669 -0.000117802 9 1 -0.000018449 0.000009460 -0.000046702 10 1 0.000038026 0.000038945 0.000046356 11 6 0.000239602 -0.000277142 -0.000453611 12 6 0.000297668 -0.000559327 -0.000224588 13 6 -0.000022558 -0.000109073 0.000061971 14 6 -0.000279471 0.000133969 0.000748925 15 6 -0.000133036 0.000088247 0.000264554 16 6 0.000016675 0.000119489 -0.000046433 17 1 0.000016119 -0.000000953 -0.000069974 18 1 0.000038182 -0.000086100 0.000004180 19 1 0.000005365 -0.000031277 0.000009486 20 1 -0.000038321 -0.000052642 0.000101024 21 1 -0.000041904 0.000066578 0.000108498 22 1 -0.000020567 0.000031305 -0.000019064 23 1 0.000038287 -0.000055348 -0.000058484 24 1 0.000033575 -0.000045828 -0.000047324 25 1 0.000044692 0.000057349 0.000057535 26 1 0.000019493 0.000076761 -0.000009788 27 1 -0.000009568 -0.000042749 -0.000001005 28 1 -0.000038840 -0.000061947 -0.000087021 29 1 -0.000008161 0.000043817 -0.000013296 30 1 -0.000017331 -0.000028846 0.000026834 ------------------------------------------------------------------- Cartesian Forces: Max 0.000774011 RMS 0.000192709 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 = 0.000000003 at pt 11 Maximum DWI gradient std dev = 0.015053531 at pt 48 Point Number: 73 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17539 NET REACTION COORDINATE UP TO THIS POINT = 12.80122 # 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 -1.771626 -1.357272 0.086117 2 6 0 -0.843434 -0.703502 -0.930370 3 6 0 -0.545157 0.771878 -0.622069 4 6 0 -1.570997 1.749998 -0.224431 5 6 0 -2.831314 0.982932 0.235622 6 6 0 -2.475299 -0.316348 0.980157 7 1 0 -2.527723 -1.968203 -0.440763 8 1 0 -1.189899 2.392252 0.595926 9 1 0 -3.444545 1.631274 0.886361 10 1 0 -3.391686 -0.760634 1.409476 11 6 0 1.353597 -1.659071 0.308604 12 6 0 2.190467 -0.726840 1.210561 13 6 0 2.976617 0.332335 0.415895 14 6 0 2.032559 1.326860 -0.300265 15 6 0 0.789228 0.613246 -0.634112 16 6 0 0.725110 -0.905305 -0.862939 17 1 0 1.990064 -2.477305 -0.074098 18 1 0 1.517276 -0.214399 1.926018 19 1 0 3.655286 0.881991 1.091350 20 1 0 1.823504 2.201087 0.347370 21 1 0 2.518204 1.729466 -1.211437 22 1 0 3.618100 -0.171028 -0.331536 23 1 0 2.887928 -1.330886 1.818105 24 1 0 0.561714 -2.144708 0.917235 25 1 0 -1.199682 -2.063022 0.725403 26 1 0 -1.817071 -0.071189 1.836798 27 1 0 -3.456384 0.742008 -0.645073 28 1 0 -1.821312 2.436135 -1.057565 29 1 0 1.144258 -1.245459 -1.822722 30 1 0 -1.222279 -0.864154 -1.955518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523877 0.000000 3 C 2.557153 1.536478 0.000000 4 C 3.129188 2.654687 1.472136 0.000000 5 C 2.573294 2.855742 2.450855 1.545458 0.000000 6 C 1.542072 2.542240 2.734376 2.557065 1.539223 7 H 1.105677 2.162409 3.386958 3.845406 3.042838 8 H 3.828478 3.468907 2.127162 1.109375 2.193227 9 H 3.517166 3.939222 3.379404 2.181316 1.104473 10 H 2.175281 3.460019 3.818179 3.505401 2.175309 11 C 3.147634 2.697242 3.221945 4.523177 4.949645 12 C 4.166533 3.713312 3.617779 4.726789 5.393710 13 C 5.050676 4.180691 3.697764 4.806306 5.847036 14 C 4.671797 3.576415 2.656348 3.629106 4.905377 15 C 3.310535 2.118296 1.343835 2.651548 3.741848 16 C 2.708998 1.582909 2.117673 3.567974 4.173778 17 H 3.928162 3.450839 4.157500 5.529362 5.942630 18 H 3.938054 3.737797 3.423320 4.245081 4.816769 19 H 5.956187 5.180697 4.537803 5.458823 6.543580 20 H 5.065089 4.145095 2.931383 3.471754 4.812870 21 H 5.441896 4.159199 3.263205 4.206680 5.591836 22 H 5.534506 4.532926 4.278573 5.534306 6.576339 23 H 4.971108 4.676621 4.707667 5.791874 6.369280 24 H 2.599094 2.732245 3.478663 4.584823 4.664694 25 H 1.110806 2.171818 3.206360 3.947048 3.489977 26 H 2.172777 3.000835 2.893882 2.761511 2.168783 27 H 2.789270 2.999734 2.911472 2.178915 1.106518 28 H 3.962375 3.290858 2.141957 1.107950 2.191857 29 H 3.486911 2.245201 2.892289 4.347402 5.000768 30 H 2.170995 1.104654 2.216569 3.154688 3.286612 6 7 8 9 10 6 C 0.000000 7 H 2.179538 0.000000 8 H 3.022648 4.677400 0.000000 9 H 2.177491 3.944370 2.397263 0.000000 10 H 1.105201 2.372349 3.930702 2.449014 0.000000 11 C 4.112703 3.965067 4.792196 5.846566 4.953465 12 C 4.689452 5.150648 4.640408 6.117121 5.585798 13 C 5.519290 6.026947 4.651400 6.568097 6.537358 14 C 4.965924 5.627909 3.510336 5.612434 6.058323 15 C 3.758609 4.207544 2.931689 4.612272 4.852199 16 C 3.739851 3.448029 4.082822 5.184622 4.704551 17 H 5.071553 4.561143 5.854373 6.880253 5.840478 18 H 4.104351 5.003948 3.986548 5.395096 4.966195 19 H 6.247596 6.978580 5.099231 7.142202 7.242874 20 H 5.021713 6.077607 3.029674 5.326119 6.090818 21 H 5.824389 6.303021 4.178023 6.321769 6.927956 22 H 6.234674 6.404132 5.526975 7.390028 7.246782 23 H 5.522286 5.902366 5.655453 7.052854 6.318679 24 H 3.545463 3.379340 4.873951 5.505371 4.217503 25 H 2.177835 1.769923 4.457166 4.325869 2.639895 26 H 1.107791 3.048110 2.828718 2.539760 1.771256 27 H 2.173481 2.872177 3.065997 1.770938 2.546231 28 H 3.486570 4.503072 1.770492 2.657355 4.332631 29 H 4.671249 3.989438 4.952887 6.055727 5.590790 30 H 3.238570 2.284204 4.137040 4.386559 4.005025 11 12 13 14 15 11 C 0.000000 12 C 1.543675 0.000000 13 C 2.571264 1.539927 0.000000 14 C 3.122098 2.554450 1.547001 0.000000 15 C 2.524014 2.676213 2.442559 1.471928 0.000000 16 C 1.528291 2.545294 2.869922 2.647374 1.537033 17 H 1.105015 2.180514 3.017856 3.811120 3.362607 18 H 2.174832 1.107998 2.170038 2.756326 2.787349 19 H 3.516740 2.179046 1.104062 2.183516 3.356148 20 H 3.888847 3.074494 2.196952 1.107883 2.134074 21 H 3.892174 3.465101 2.193246 1.108231 2.137430 22 H 2.784246 2.173736 1.106133 2.181419 2.951128 23 H 2.177262 1.104732 2.177236 3.504677 3.767964 24 H 1.110565 2.179272 3.495545 3.962005 3.172499 25 H 2.618422 3.676122 4.824417 4.794860 3.600896 26 H 3.861332 4.108821 5.016098 4.619657 3.656042 27 H 5.459909 6.122730 6.532763 5.530773 4.247579 28 H 5.358841 5.589560 5.442167 4.081215 3.212033 29 H 2.181157 3.250281 3.295205 3.118298 2.234641 30 H 3.520409 4.657225 4.968492 4.258448 2.824001 16 17 18 19 20 16 C 0.000000 17 H 2.166463 0.000000 18 H 2.980463 3.056916 0.000000 19 H 3.949633 3.926334 2.543586 0.000000 20 H 3.510126 4.700290 2.901806 2.376751 0.000000 21 H 3.206034 4.389692 3.824146 2.704440 1.770568 22 H 3.031657 2.834729 3.084136 1.770547 3.050970 23 H 3.470864 2.387649 1.771122 2.452312 3.971258 24 H 2.175279 1.770183 2.378410 4.331444 4.561008 25 H 2.750993 3.314410 3.498677 5.690144 5.240724 26 H 3.800923 4.892361 3.338613 5.604546 4.542623 27 H 4.499556 6.352464 5.680010 7.321927 5.566963 28 H 4.205635 6.295688 5.203198 6.084926 3.913282 29 H 1.101169 2.300112 3.905800 4.395807 4.129086 30 H 2.233326 4.057234 4.795170 6.010247 4.896508 21 22 23 24 25 21 H 0.000000 22 H 2.365560 0.000000 23 H 4.322103 2.549388 0.000000 24 H 4.834079 3.846601 2.623955 0.000000 25 H 5.653052 5.282782 4.294016 1.773694 0.000000 26 H 5.597205 5.852583 4.870749 3.286898 2.363000 27 H 6.082067 7.140047 7.114382 5.188358 3.852156 28 H 4.399370 6.075494 6.681082 5.528361 4.879325 29 H 3.333403 3.081871 4.037734 2.942001 3.557444 30 H 4.612129 5.152379 5.599273 3.615959 2.936858 26 27 28 29 30 26 H 0.000000 27 H 3.083556 0.000000 28 H 3.829364 2.390330 0.000000 29 H 4.851852 5.148087 4.788967 0.000000 30 H 3.919723 3.047663 3.472329 2.400734 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): 1.7110178 0.7285970 0.6186178 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 420.9694115323 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\TS IRC.chk" B after Tr= 0.000049 -0.000033 -0.000047 Rot= 1.000000 0.000007 -0.000027 -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) = 0.114007646810E-01 A.U. after 11 cycles NFock= 10 Conv=0.63D-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=8.06D-03 Max=7.00D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.51D-04 Max=1.27D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.42D-04 Max=1.99D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.07D-05 Max=4.86D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.24D-06 Max=6.66D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.07D-06 Max=1.33D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=2.00D-07 Max=1.78D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 29 RMS=2.88D-08 Max=2.83D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.03D-09 Max=2.84D-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 0.000272444 0.000154148 0.000510048 2 6 -0.000016667 -0.000048734 0.000105926 3 6 -0.000130955 0.000042127 -0.000136977 4 6 -0.000322274 0.000059578 -0.000704861 5 6 -0.000147670 0.000003194 -0.000278133 6 6 0.000197977 0.000385061 0.000201629 7 1 0.000035439 -0.000010524 0.000080023 8 1 -0.000049047 0.000039344 -0.000108886 9 1 -0.000016467 0.000008705 -0.000042690 10 1 0.000033890 0.000036535 0.000041020 11 6 0.000221919 -0.000250304 -0.000409621 12 6 0.000288047 -0.000509501 -0.000210943 13 6 -0.000017794 -0.000094051 0.000049691 14 6 -0.000260077 0.000120763 0.000689590 15 6 -0.000123189 0.000078011 0.000245996 16 6 0.000015253 0.000106049 -0.000035124 17 1 0.000013950 -0.000000399 -0.000063251 18 1 0.000038059 -0.000079802 0.000003041 19 1 0.000005192 -0.000028092 0.000007346 20 1 -0.000035005 -0.000051617 0.000091156 21 1 -0.000040560 0.000059922 0.000102707 22 1 -0.000019917 0.000030357 -0.000017181 23 1 0.000036297 -0.000049437 -0.000055873 24 1 0.000031325 -0.000040810 -0.000042592 25 1 0.000038877 0.000052668 0.000051286 26 1 0.000016224 0.000069483 -0.000010146 27 1 -0.000008277 -0.000037874 -0.000000148 28 1 -0.000034160 -0.000058086 -0.000077263 29 1 -0.000007680 0.000039877 -0.000010821 30 1 -0.000015150 -0.000026592 0.000025051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000704861 RMS 0.000175849 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 = 0.000000003 at pt 11 Maximum DWI gradient std dev = 0.016547042 at pt 72 Point Number: 74 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17539 NET REACTION COORDINATE UP TO THIS POINT = 12.97661 # 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 -1.768034 -1.355145 0.092968 2 6 0 -0.843601 -0.704124 -0.928976 3 6 0 -0.546905 0.772285 -0.623951 4 6 0 -1.575387 1.750697 -0.233900 5 6 0 -2.833349 0.983070 0.231856 6 6 0 -2.472699 -0.311229 0.982863 7 1 0 -2.523449 -1.971039 -0.428995 8 1 0 -1.196554 2.400751 0.581248 9 1 0 -3.447412 1.633321 0.879857 10 1 0 -3.387071 -0.755514 1.416393 11 6 0 1.356617 -1.662443 0.303158 12 6 0 2.194451 -0.733761 1.207687 13 6 0 2.976472 0.331060 0.416577 14 6 0 2.028944 1.328400 -0.290917 15 6 0 0.787552 0.614189 -0.630788 16 6 0 0.725268 -0.903847 -0.863410 17 1 0 1.992939 -2.478436 -0.084607 18 1 0 1.522472 -0.226387 1.927868 19 1 0 3.656546 0.877803 1.093006 20 1 0 1.816997 2.196198 0.364488 21 1 0 2.513265 1.740750 -1.198421 22 1 0 3.616289 -0.167098 -0.335784 23 1 0 2.894737 -1.339905 1.809901 24 1 0 0.566287 -2.151576 0.911132 25 1 0 -1.192713 -2.055806 0.734909 26 1 0 -1.813427 -0.059712 1.836862 27 1 0 -3.458915 0.735718 -0.646685 28 1 0 -1.827674 2.429187 -1.072703 29 1 0 1.143401 -1.239384 -1.825446 30 1 0 -1.224925 -0.868520 -1.952425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524065 0.000000 3 C 2.555599 1.536507 0.000000 4 C 3.128931 2.654202 1.472143 0.000000 5 C 2.573215 2.855390 2.450441 1.545525 0.000000 6 C 1.542150 2.542332 2.732130 2.556798 1.539249 7 H 1.105632 2.162624 3.386822 3.845543 3.042946 8 H 3.830373 3.470677 2.127545 1.109301 2.193397 9 H 3.517163 3.938954 3.378721 2.181446 1.104447 10 H 2.175383 3.460149 3.816243 3.505247 2.175409 11 C 3.146753 2.697682 3.226581 4.531512 4.955768 12 C 4.162933 3.714293 3.624653 4.739450 5.401716 13 C 5.045626 4.180320 3.700211 4.812266 5.849210 14 C 4.665386 3.576282 2.656158 3.629434 4.902493 15 C 3.306527 2.118379 1.343808 2.651915 3.740475 16 C 2.708299 1.582889 2.117825 3.568739 4.174185 17 H 3.929151 3.450666 4.160395 5.535413 5.947707 18 H 3.932986 3.740065 3.433868 4.263664 4.828293 19 H 5.950816 5.180949 4.541815 5.467700 6.547626 20 H 5.053535 4.142910 2.931310 3.473443 4.807805 21 H 5.438913 4.161558 3.260764 4.200890 5.586238 22 H 5.530481 4.531103 4.277577 5.535505 6.575936 23 H 4.968856 4.677696 4.714858 5.806113 6.379452 24 H 2.598606 2.732929 3.484916 4.596259 4.673858 25 H 1.110859 2.171966 3.203383 3.946453 3.489916 26 H 2.172872 3.000948 2.889965 2.760851 2.168797 27 H 2.788884 2.998783 2.912328 2.179048 1.106504 28 H 3.960242 3.287354 2.141744 1.107966 2.191920 29 H 3.488577 2.244625 2.889211 4.343433 4.998634 30 H 2.171498 1.104483 2.217385 3.152213 3.284280 6 7 8 9 10 6 C 0.000000 7 H 2.179653 0.000000 8 H 3.024016 4.679080 0.000000 9 H 2.177602 3.944390 2.396764 0.000000 10 H 1.105176 2.372509 3.931645 2.449090 0.000000 11 C 4.117212 3.960580 4.806824 5.854343 4.956247 12 C 4.691627 5.144723 4.660098 6.127085 5.585465 13 C 5.516038 6.021941 4.660996 6.570905 6.532606 14 C 4.957387 5.624024 3.509194 5.608401 6.049035 15 C 3.753599 4.205574 2.932151 4.610379 4.847114 16 C 3.739908 3.446996 4.086661 5.185312 4.704342 17 H 5.077223 4.557830 5.867085 6.887245 5.845166 18 H 4.106290 4.996808 4.013520 5.408936 4.964392 19 H 6.244483 6.973144 5.112127 7.147199 7.237738 20 H 5.007102 6.069181 3.028253 5.319439 6.074655 21 H 5.816223 6.303799 4.167203 6.313513 6.919722 22 H 6.231803 6.399943 5.531569 7.390207 7.243163 23 H 5.527344 5.896416 5.678094 7.065968 6.321192 24 H 3.553514 3.372685 4.892863 5.516902 4.222952 25 H 2.177933 1.769948 4.459206 4.326007 2.640149 26 H 1.107797 3.048182 2.830367 2.540104 1.771239 27 H 2.173510 2.872111 3.065686 1.770918 2.546609 28 H 3.485870 4.501161 1.770501 2.658842 4.332394 29 H 4.671643 3.991389 4.951580 6.053649 5.591854 30 H 3.237812 2.285291 4.136234 4.384116 4.004570 11 12 13 14 15 11 C 0.000000 12 C 1.543564 0.000000 13 C 2.571157 1.539888 0.000000 14 C 3.122514 2.554549 1.546947 0.000000 15 C 2.525696 2.678866 2.443052 1.471959 0.000000 16 C 1.528054 2.544970 2.869020 2.647687 1.537018 17 H 1.105039 2.180486 3.018574 3.812592 3.363866 18 H 2.174729 1.107991 2.169991 2.756245 2.791665 19 H 3.516587 2.178994 1.104077 2.183431 3.357392 20 H 3.886493 3.072152 2.196779 1.107950 2.133796 21 H 3.895420 3.466152 2.193172 1.108225 2.137623 22 H 2.783958 2.173715 1.106153 2.181328 2.949438 23 H 2.177182 1.104749 2.177190 3.504695 3.770367 24 H 1.110632 2.179234 3.495290 3.961631 3.174261 25 H 2.615382 3.666633 4.814619 4.783748 3.593807 26 H 3.869131 4.112577 5.011292 4.606313 3.648086 27 H 5.462849 6.128509 6.535172 5.531224 4.248236 28 H 5.364153 5.601956 5.449762 4.086125 3.213863 29 H 2.180686 3.249655 3.294405 3.119692 2.233735 30 H 3.518853 4.657962 4.970201 4.263183 2.827581 16 17 18 19 20 16 C 0.000000 17 H 2.166299 0.000000 18 H 2.980891 3.056651 0.000000 19 H 3.948953 3.926665 2.543719 0.000000 20 H 3.508545 4.699452 2.898245 2.377571 0.000000 21 H 3.209838 4.394639 3.824262 2.702296 1.770568 22 H 3.029717 2.835602 3.084105 1.770559 3.051721 23 H 3.470350 2.387185 1.771143 2.452044 3.969227 24 H 2.175109 1.770217 2.377896 4.331272 4.556999 25 H 2.749597 3.316413 3.484558 5.678874 5.222557 26 H 3.801185 4.902111 3.341300 5.599363 4.520730 27 H 4.499170 6.353694 5.689304 7.326425 5.566931 28 H 4.203621 6.297473 5.222928 6.097028 3.924720 29 H 1.101333 2.299453 3.906049 4.394968 4.129500 30 H 2.233933 4.054038 4.797624 6.012741 4.900396 21 22 23 24 25 21 H 0.000000 22 H 2.366577 0.000000 23 H 4.322726 2.549525 0.000000 24 H 4.836439 3.846487 2.624552 0.000000 25 H 5.646758 5.276372 4.286650 1.770398 0.000000 26 H 5.583447 5.849251 4.879183 3.300896 2.363044 27 H 6.081237 7.139345 7.121230 5.192833 3.851893 28 H 4.396987 6.076222 6.694521 5.536248 4.877068 29 H 3.339294 3.079620 4.036462 2.941770 3.560813 30 H 4.620701 5.151977 5.599010 3.613120 2.938103 26 27 28 29 30 26 H 0.000000 27 H 3.083560 0.000000 28 H 3.828889 2.389619 0.000000 29 H 4.852521 5.145078 4.780410 0.000000 30 H 3.919082 3.044544 3.465846 2.400549 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): 1.7114068 0.7284598 0.6182714 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 420.9535713919 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\TS IRC.chk" B after Tr= 0.000049 -0.000030 -0.000050 Rot= 1.000000 0.000005 -0.000027 -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) = 0.113049559171E-01 A.U. after 11 cycles NFock= 10 Conv=0.63D-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=8.06D-03 Max=7.00D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.51D-04 Max=1.27D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.41D-04 Max=1.98D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.06D-05 Max=4.86D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.24D-06 Max=6.61D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.07D-06 Max=1.32D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=2.00D-07 Max=1.78D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 29 RMS=2.88D-08 Max=2.82D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.03D-09 Max=2.79D-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 0.000238887 0.000142362 0.000456075 2 6 -0.000015244 -0.000046391 0.000098093 3 6 -0.000118681 0.000036244 -0.000122086 4 6 -0.000288402 0.000049560 -0.000635961 5 6 -0.000134027 0.000005343 -0.000252812 6 6 0.000170516 0.000350872 0.000175101 7 1 0.000031938 -0.000008035 0.000071951 8 1 -0.000044693 0.000033244 -0.000099885 9 1 -0.000014641 0.000007808 -0.000038813 10 1 0.000029913 0.000033914 0.000035829 11 6 0.000202376 -0.000223364 -0.000365199 12 6 0.000276387 -0.000459800 -0.000196408 13 6 -0.000013025 -0.000080974 0.000036869 14 6 -0.000239204 0.000107844 0.000629765 15 6 -0.000113051 0.000068970 0.000227211 16 6 0.000013899 0.000093685 -0.000024587 17 1 0.000011611 0.000000006 -0.000056448 18 1 0.000037769 -0.000073348 0.000001868 19 1 0.000005144 -0.000025169 0.000005080 20 1 -0.000031421 -0.000050541 0.000081236 21 1 -0.000039067 0.000053199 0.000096851 22 1 -0.000019433 0.000029077 -0.000015364 23 1 0.000033960 -0.000043549 -0.000053084 24 1 0.000028745 -0.000035752 -0.000037792 25 1 0.000033454 0.000048087 0.000045196 26 1 0.000013099 0.000062271 -0.000010410 27 1 -0.000006960 -0.000033270 0.000000576 28 1 -0.000029669 -0.000054082 -0.000067647 29 1 -0.000007123 0.000036009 -0.000008430 30 1 -0.000013057 -0.000024218 0.000023226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000635961 RMS 0.000159068 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 11 Maximum DWI gradient std dev = 0.018377691 at pt 72 Point Number: 75 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17539 NET REACTION COORDINATE UP TO THIS POINT = 13.15200 # 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 -1.764556 -1.352979 0.099738 2 6 0 -0.843767 -0.704775 -0.927553 3 6 0 -0.548659 0.772655 -0.625806 4 6 0 -1.579741 1.751330 -0.243336 5 6 0 -2.835400 0.983246 0.228064 6 6 0 -2.470233 -0.306084 0.985463 7 1 0 -2.519277 -1.973722 -0.417372 8 1 0 -1.203177 2.409075 0.566577 9 1 0 -3.450267 1.635406 0.873337 10 1 0 -3.382640 -0.750309 1.423112 11 6 0 1.359652 -1.665770 0.297806 12 6 0 2.198677 -0.740676 1.204728 13 6 0 2.976392 0.329833 0.417131 14 6 0 2.025261 1.329912 -0.281481 15 6 0 0.785854 0.615099 -0.627392 16 6 0 0.725422 -0.902415 -0.863774 17 1 0 1.995675 -2.479615 -0.094998 18 1 0 1.528096 -0.238445 1.929788 19 1 0 3.657958 0.873668 1.094429 20 1 0 1.810401 2.191092 0.381773 21 1 0 2.508135 1.752140 -1.185198 22 1 0 3.614426 -0.163032 -0.340244 23 1 0 2.901920 -1.348913 1.801394 24 1 0 0.570890 -2.158234 0.905235 25 1 0 -1.185980 -2.048598 0.744306 26 1 0 -1.809987 -0.048300 1.836844 27 1 0 -3.461446 0.729563 -0.648309 28 1 0 -1.833911 2.422175 -1.087721 29 1 0 1.142556 -1.233344 -1.828029 30 1 0 -1.227481 -0.872920 -1.949318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524253 0.000000 3 C 2.554043 1.536535 0.000000 4 C 3.128672 2.653726 1.472148 0.000000 5 C 2.573154 2.855078 2.450026 1.545591 0.000000 6 C 1.542231 2.542435 2.729892 2.556536 1.539277 7 H 1.105589 2.162832 3.386645 3.845650 3.043055 8 H 3.832249 3.472415 2.127920 1.109229 2.193566 9 H 3.517175 3.938717 3.378032 2.181574 1.104423 10 H 2.175483 3.460286 3.814306 3.505095 2.175505 11 C 3.146068 2.698161 3.231195 4.539762 4.961916 12 C 4.159704 3.715425 3.631650 4.752203 5.409965 13 C 5.040752 4.179977 3.702674 4.818218 5.851463 14 C 4.658964 3.576127 2.655967 3.629751 4.899576 15 C 3.302520 2.118450 1.343782 2.652274 3.739094 16 C 2.707648 1.582873 2.117964 3.569465 4.174600 17 H 3.930212 3.450454 4.163250 5.541344 5.952736 18 H 3.928463 3.742672 3.444748 4.282560 4.840299 19 H 5.945673 5.181257 4.545881 5.476623 6.551816 20 H 5.041855 4.140652 2.931271 3.475230 4.802707 21 H 5.435873 4.163900 3.258266 4.194977 5.580491 22 H 5.526573 4.529228 4.276486 5.536564 6.575499 23 H 4.967056 4.678914 4.722165 5.820457 6.389928 24 H 2.598378 2.733662 3.491072 4.607506 4.682977 25 H 1.110903 2.172114 3.200445 3.945876 3.489867 26 H 2.172967 3.001072 2.886097 2.760223 2.168809 27 H 2.788546 2.997923 2.913192 2.179179 1.106489 28 H 3.958113 3.283879 2.141532 1.107981 2.191983 29 H 3.490258 2.244041 2.886101 4.339404 4.996492 30 H 2.171989 1.104315 2.218197 3.149786 3.282035 6 7 8 9 10 6 C 0.000000 7 H 2.179763 0.000000 8 H 3.025390 4.680725 0.000000 9 H 2.177710 3.944424 2.396263 0.000000 10 H 1.105151 2.372661 3.932609 2.449175 0.000000 11 C 4.121849 3.956311 4.821274 5.862108 4.959205 12 C 4.694217 5.139134 4.679827 6.137276 5.585597 13 C 5.512995 6.017070 4.670587 6.573780 6.528092 14 C 4.948848 5.620079 3.508078 5.604314 6.039731 15 C 3.748597 4.203569 2.932602 4.608463 4.842029 16 C 3.739987 3.446019 4.090399 5.185988 4.704164 17 H 5.082909 4.554628 5.879594 6.894153 5.849909 18 H 4.108888 4.990147 4.040737 5.423237 4.963270 19 H 6.241668 6.967883 5.125108 7.152341 7.232935 20 H 4.992411 6.060563 3.027099 5.312725 6.058375 21 H 5.807943 6.304480 4.156214 6.305057 6.911350 22 H 6.229048 6.395847 5.536006 7.390334 7.239699 23 H 5.532926 5.890898 5.700795 7.079387 6.324328 24 H 3.561646 3.366372 4.911447 5.528329 4.228575 25 H 2.178031 1.769967 4.461247 4.326145 2.640388 26 H 1.107803 3.048250 2.832046 2.540419 1.771222 27 H 2.173540 2.872066 3.065369 1.770899 2.546962 28 H 3.485168 4.499223 1.770509 2.660331 4.332147 29 H 4.672022 3.993386 4.950133 6.051539 5.592910 30 H 3.237078 2.286342 4.135434 4.381765 4.004127 11 12 13 14 15 11 C 0.000000 12 C 1.543460 0.000000 13 C 2.571092 1.539850 0.000000 14 C 3.122934 2.554647 1.546889 0.000000 15 C 2.527370 2.681578 2.443535 1.471986 0.000000 16 C 1.527818 2.544669 2.868103 2.648005 1.537002 17 H 1.105063 2.180460 3.019449 3.814203 3.365169 18 H 2.174625 1.107983 2.169938 2.756197 2.796181 19 H 3.516470 2.178938 1.104093 2.183342 3.358647 20 H 3.884020 3.069736 2.196604 1.108017 2.133511 21 H 3.898772 3.467224 2.193099 1.108219 2.137817 22 H 2.783762 2.173696 1.106173 2.181233 2.947671 23 H 2.177100 1.104768 2.177135 3.504711 3.772808 24 H 1.110691 2.179188 3.495019 3.961142 3.175930 25 H 2.612692 3.657670 4.805134 4.772697 3.586776 26 H 3.877042 4.116837 5.006794 4.593027 3.640185 27 H 5.465870 6.134520 6.537637 5.531631 4.248893 28 H 5.369341 5.614332 5.457243 4.091000 3.215680 29 H 2.180206 3.248958 3.293512 3.121100 2.232825 30 H 3.517304 4.658761 4.971845 4.267843 2.831113 16 17 18 19 20 16 C 0.000000 17 H 2.166129 0.000000 18 H 2.981464 3.056343 0.000000 19 H 3.948265 3.927140 2.543802 0.000000 20 H 3.506901 4.698631 2.894597 2.378434 0.000000 21 H 3.213727 4.399875 3.824401 2.700094 1.770567 22 H 3.027724 2.836733 3.084072 1.770573 3.052493 23 H 3.469816 2.386644 1.771163 2.451787 3.967162 24 H 2.174938 1.770244 2.377297 4.331075 4.552695 25 H 2.748293 3.318604 3.471056 5.667976 5.204296 26 H 3.801467 4.911860 3.344786 5.594606 4.498813 27 H 4.498849 6.354930 5.699048 7.331017 5.566822 28 H 4.201576 6.299109 5.242838 6.109033 3.936220 29 H 1.101500 2.298782 3.906361 4.394031 4.129892 30 H 2.234526 4.050765 4.800335 6.015187 4.904170 21 22 23 24 25 21 H 0.000000 22 H 2.367639 0.000000 23 H 4.323347 2.549625 0.000000 24 H 4.838786 3.846447 2.625224 0.000000 25 H 5.640485 5.270247 4.279943 1.767628 0.000000 26 H 5.569605 5.846121 4.888243 3.314859 2.363095 27 H 6.080280 7.138598 7.128361 5.197364 3.851662 28 H 4.394521 6.076709 6.707920 5.543924 4.874828 29 H 3.345318 3.077209 4.035025 2.941590 3.564214 30 H 4.629216 5.151419 5.598781 3.610351 2.939311 26 27 28 29 30 26 H 0.000000 27 H 3.083564 0.000000 28 H 3.828433 2.388909 0.000000 29 H 4.853157 5.142137 4.771817 0.000000 30 H 3.918460 3.041575 3.459445 2.400352 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): 1.7118752 0.7282829 0.6179042 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 420.9358114874 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\TS IRC.chk" B after Tr= 0.000050 -0.000028 -0.000052 Rot= 1.000000 0.000004 -0.000027 -0.000034 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) = 0.112187178738E-01 A.U. after 11 cycles NFock= 10 Conv=0.63D-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=8.06D-03 Max=6.99D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.51D-04 Max=1.27D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.41D-04 Max=1.98D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.06D-05 Max=4.87D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.24D-06 Max=6.57D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.07D-06 Max=1.32D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=1.99D-07 Max=1.78D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 29 RMS=2.88D-08 Max=2.82D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.03D-09 Max=2.78D-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 0.000207188 0.000129848 0.000403144 2 6 -0.000013715 -0.000043143 0.000089877 3 6 -0.000106346 0.000031376 -0.000107154 4 6 -0.000255535 0.000040578 -0.000567365 5 6 -0.000120831 0.000006385 -0.000228154 6 6 0.000144253 0.000315854 0.000149491 7 1 0.000028658 -0.000005815 0.000064059 8 1 -0.000040462 0.000027378 -0.000090805 9 1 -0.000012955 0.000006791 -0.000035059 10 1 0.000026072 0.000031107 0.000030783 11 6 0.000181430 -0.000196510 -0.000320552 12 6 0.000262881 -0.000410329 -0.000181048 13 6 -0.000008284 -0.000069494 0.000023686 14 6 -0.000216992 0.000095285 0.000569486 15 6 -0.000102647 0.000060951 0.000208233 16 6 0.000012614 0.000082244 -0.000014799 17 1 0.000009164 0.000000276 -0.000049609 18 1 0.000037321 -0.000066782 0.000000649 19 1 0.000005173 -0.000022458 0.000002719 20 1 -0.000027593 -0.000049419 0.000071240 21 1 -0.000037438 0.000046399 0.000090950 22 1 -0.000019090 0.000027531 -0.000013573 23 1 0.000031288 -0.000037684 -0.000050140 24 1 0.000025899 -0.000030708 -0.000032943 25 1 0.000028368 0.000043588 0.000039260 26 1 0.000010110 0.000055131 -0.000010577 27 1 -0.000005627 -0.000028908 0.000001169 28 1 -0.000025351 -0.000049939 -0.000058197 29 1 -0.000006504 0.000032208 -0.000006132 30 1 -0.000011048 -0.000021744 0.000021362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000569486 RMS 0.000142383 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 11 Maximum DWI gradient std dev = 0.020663738 at pt 72 Point Number: 76 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17539 NET REACTION COORDINATE UP TO THIS POINT = 13.32739 # 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 -1.761192 -1.350776 0.106418 2 6 0 -0.843931 -0.705447 -0.926102 3 6 0 -0.550417 0.772994 -0.627626 4 6 0 -1.584065 1.751899 -0.252731 5 6 0 -2.837477 0.983454 0.224232 6 6 0 -2.467919 -0.300925 0.987943 7 1 0 -2.515196 -1.976267 -0.405907 8 1 0 -1.209782 2.417217 0.551939 9 1 0 -3.453133 1.637516 0.866780 10 1 0 -3.378414 -0.745037 1.429608 11 6 0 1.362681 -1.669041 0.292580 12 6 0 2.203171 -0.747581 1.201677 13 6 0 2.976393 0.328638 0.417523 14 6 0 2.021518 1.331393 -0.271948 15 6 0 0.784132 0.615983 -0.623915 16 6 0 0.725573 -0.901003 -0.864018 17 1 0 1.998214 -2.480870 -0.105228 18 1 0 1.534211 -0.250556 1.931791 19 1 0 3.659576 0.869558 1.095554 20 1 0 1.803740 2.185747 0.399251 21 1 0 2.502801 1.763653 -1.171756 22 1 0 3.612482 -0.158858 -0.344975 23 1 0 2.909510 -1.357915 1.792554 24 1 0 0.575485 -2.164624 0.899596 25 1 0 -1.179479 -2.041396 0.753593 26 1 0 -1.806778 -0.036964 1.836741 27 1 0 -3.463970 0.723535 -0.649973 28 1 0 -1.840023 2.415113 -1.102606 29 1 0 1.141734 -1.227338 -1.830450 30 1 0 -1.229937 -0.877341 -1.946200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524440 0.000000 3 C 2.552488 1.536563 0.000000 4 C 3.128411 2.653257 1.472151 0.000000 5 C 2.573111 2.854800 2.449612 1.545654 0.000000 6 C 1.542315 2.542547 2.727669 2.556278 1.539304 7 H 1.105548 2.163034 3.386436 3.845736 3.043170 8 H 3.834099 3.474116 2.128287 1.109158 2.193732 9 H 3.517201 3.938507 3.377337 2.181698 1.104399 10 H 2.175582 3.460426 3.812374 3.504945 2.175597 11 C 3.145558 2.698673 3.235777 4.547912 4.968071 12 C 4.156876 3.716726 3.638784 4.765067 5.418489 13 C 5.036064 4.179658 3.705156 4.824177 5.853822 14 C 4.652536 3.575952 2.655780 3.630071 4.896641 15 C 3.298516 2.118509 1.343759 2.652628 3.737705 16 C 2.707036 1.582858 2.118089 3.570152 4.175021 17 H 3.931290 3.450181 4.166059 5.547144 5.957683 18 H 3.924558 3.745669 3.456001 4.301814 4.852854 19 H 5.940792 5.181632 4.550023 5.485632 6.556209 20 H 5.030059 4.138323 2.931280 3.477143 4.797608 21 H 5.432775 4.166223 3.255706 4.188940 5.574591 22 H 5.522754 4.527260 4.275275 5.537473 6.575018 23 H 4.965739 4.680291 4.729602 5.834924 6.400742 24 H 2.598372 2.734431 3.497093 4.618513 4.691995 25 H 1.110937 2.172264 3.197542 3.945309 3.489828 26 H 2.173062 3.001208 2.882287 2.759624 2.168820 27 H 2.788252 2.997140 2.914059 2.179307 1.106474 28 H 3.955993 3.280435 2.141319 1.107996 2.192046 29 H 3.491945 2.243453 2.882966 4.335323 4.994341 30 H 2.172467 1.104150 2.219007 3.147403 3.279866 6 7 8 9 10 6 C 0.000000 7 H 2.179868 0.000000 8 H 3.026764 4.682337 0.000000 9 H 2.177815 3.944475 2.395763 0.000000 10 H 1.105127 2.372802 3.933588 2.449268 0.000000 11 C 4.126593 3.952241 4.835529 5.869845 4.962318 12 C 4.697262 5.133906 4.699613 6.147733 5.586238 13 C 5.510196 6.012336 4.680202 6.576762 6.523854 14 C 4.940327 5.616078 3.507008 5.600198 6.030433 15 C 3.743613 4.201530 2.933048 4.606529 4.836954 16 C 3.740086 3.445090 4.094035 5.186649 4.704015 17 H 5.088568 4.551472 5.891890 6.900948 5.854653 18 H 4.112229 4.984035 4.068230 5.438075 4.962921 19 H 6.239215 6.962824 5.138230 7.157703 7.228542 20 H 4.977666 6.051764 3.026253 5.306020 6.042007 21 H 5.799555 6.305063 4.145063 6.296403 6.902848 22 H 6.226406 6.391802 5.540294 7.390415 7.236393 23 H 5.539076 5.885832 5.723575 7.093158 6.328139 24 H 3.569802 3.360376 4.929636 5.539594 4.234319 25 H 2.178127 1.769979 4.463273 4.326281 2.640618 26 H 1.107809 3.048315 2.833747 2.540707 1.771205 27 H 2.173570 2.872050 3.065047 1.770880 2.547289 28 H 3.484468 4.497274 1.770517 2.661816 4.331894 29 H 4.672384 3.995417 4.948555 6.049400 5.593955 30 H 3.236363 2.287363 4.134637 4.379493 4.003690 11 12 13 14 15 11 C 0.000000 12 C 1.543363 0.000000 13 C 2.571070 1.539811 0.000000 14 C 3.123357 2.554742 1.546828 0.000000 15 C 2.529034 2.684356 2.444007 1.472011 0.000000 16 C 1.527582 2.544392 2.867152 2.648323 1.536986 17 H 1.105088 2.180435 3.020504 3.815979 3.366531 18 H 2.174520 1.107976 2.169877 2.756175 2.800918 19 H 3.516387 2.178880 1.104110 2.183252 3.359918 20 H 3.881404 3.067221 2.196429 1.108086 2.133220 21 H 3.902248 3.468322 2.193026 1.108213 2.138013 22 H 2.783654 2.173680 1.106194 2.181135 2.945803 23 H 2.177016 1.104788 2.177073 3.504722 3.775291 24 H 1.110743 2.179134 3.494726 3.960513 3.177482 25 H 2.610318 3.649254 4.795965 4.761703 3.579798 26 H 3.885046 4.121647 5.002656 4.579828 3.632352 27 H 5.468948 6.140789 6.540166 5.531996 4.249544 28 H 5.374400 5.626703 5.464617 4.095844 3.217485 29 H 2.179719 3.248170 3.292479 3.122508 2.231914 30 H 3.515763 4.659635 4.973408 4.272421 2.834595 16 17 18 19 20 16 C 0.000000 17 H 2.165954 0.000000 18 H 2.982202 3.055986 0.000000 19 H 3.947554 3.927770 2.543841 0.000000 20 H 3.505185 4.697833 2.890829 2.379352 0.000000 21 H 3.217707 4.405459 3.824553 2.697819 1.770568 22 H 3.025629 2.838148 3.084037 1.770588 3.053292 23 H 3.469254 2.386014 1.771181 2.451540 3.965042 24 H 2.174764 1.770265 2.376603 4.330852 4.548041 25 H 2.747068 3.320909 3.458232 5.657476 5.185931 26 H 3.801772 4.921573 3.349158 5.590363 4.476903 27 H 4.498579 6.356132 5.709306 7.335741 5.566660 28 H 4.199505 6.300594 5.262966 6.120967 3.947809 29 H 1.101669 2.298106 3.906738 4.392949 4.130250 30 H 2.235105 4.047399 4.803352 6.017579 4.907835 21 22 23 24 25 21 H 0.000000 22 H 2.368757 0.000000 23 H 4.323972 2.549693 0.000000 24 H 4.841116 3.846480 2.625990 0.000000 25 H 5.634230 5.264379 4.273922 1.765332 0.000000 26 H 5.555695 5.843212 4.897982 3.328717 2.363146 27 H 6.079183 7.137775 7.135799 5.201906 3.851460 28 H 4.391959 6.076936 6.721291 5.551350 4.872604 29 H 3.351479 3.074554 4.033390 2.941478 3.567632 30 H 4.637666 5.150647 5.598593 3.607658 2.940485 26 27 28 29 30 26 H 0.000000 27 H 3.083569 0.000000 28 H 3.827996 2.388204 0.000000 29 H 4.853762 5.139256 4.763202 0.000000 30 H 3.917860 3.038736 3.453131 2.400150 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): 1.7124361 0.7280636 0.6175132 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 420.9160958973 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\TS IRC.chk" B after Tr= 0.000050 -0.000026 -0.000055 Rot= 1.000000 0.000003 -0.000028 -0.000033 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) = 0.111419881086E-01 A.U. after 11 cycles NFock= 10 Conv=0.63D-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=8.06D-03 Max=6.99D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.51D-04 Max=1.28D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.41D-04 Max=1.97D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.06D-05 Max=4.87D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.24D-06 Max=6.52D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.07D-06 Max=1.32D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=1.99D-07 Max=1.78D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 29 RMS=2.88D-08 Max=2.81D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.02D-09 Max=2.78D-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 0.000177072 0.000116680 0.000351263 2 6 -0.000012113 -0.000039146 0.000081386 3 6 -0.000093973 0.000027374 -0.000092162 4 6 -0.000223573 0.000032606 -0.000499152 5 6 -0.000108078 0.000006520 -0.000204117 6 6 0.000119033 0.000280181 0.000124780 7 1 0.000025559 -0.000003834 0.000056335 8 1 -0.000036332 0.000021756 -0.000081648 9 1 -0.000011398 0.000005677 -0.000031419 10 1 0.000022339 0.000028134 0.000025884 11 6 0.000159517 -0.000169912 -0.000275916 12 6 0.000247678 -0.000361210 -0.000164920 13 6 -0.000003610 -0.000059276 0.000010353 14 6 -0.000193554 0.000083147 0.000508790 15 6 -0.000092008 0.000053798 0.000189082 16 6 0.000011405 0.000071582 -0.000005748 17 1 0.000006669 0.000000433 -0.000042776 18 1 0.000036729 -0.000060148 -0.000000634 19 1 0.000005232 -0.000019919 0.000000290 20 1 -0.000023542 -0.000048259 0.000061140 21 1 -0.000035691 0.000039514 0.000085028 22 1 -0.000018870 0.000025782 -0.000011761 23 1 0.000028284 -0.000031831 -0.000047071 24 1 0.000022850 -0.000025733 -0.000028062 25 1 0.000023570 0.000039153 0.000033481 26 1 0.000007249 0.000048073 -0.000010643 27 1 -0.000004295 -0.000024767 0.000001634 28 1 -0.000021188 -0.000045655 -0.000048933 29 1 -0.000005837 0.000028469 -0.000003940 30 1 -0.000009123 -0.000019191 0.000019459 ------------------------------------------------------------------- Cartesian Forces: Max 0.000508790 RMS 0.000125820 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 = 0.000000012 at pt 39 Maximum DWI gradient std dev = 0.023585397 at pt 72 Point Number: 77 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17539 NET REACTION COORDINATE UP TO THIS POINT = 13.50278 # 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 -1.757949 -1.348543 0.112998 2 6 0 -0.844088 -0.706131 -0.924621 3 6 0 -0.552179 0.773309 -0.629397 4 6 0 -1.588361 1.752406 -0.262070 5 6 0 -2.839593 0.983684 0.220339 6 6 0 -2.465781 -0.295765 0.990286 7 1 0 -2.511201 -1.978687 -0.394624 8 1 0 -1.216385 2.425165 0.537368 9 1 0 -3.456041 1.639636 0.860155 10 1 0 -3.374428 -0.739718 1.435840 11 6 0 1.365684 -1.672244 0.287515 12 6 0 2.207971 -0.754474 1.198526 13 6 0 2.976498 0.327463 0.417708 14 6 0 2.017721 1.332844 -0.262315 15 6 0 0.782388 0.616848 -0.620339 16 6 0 0.725721 -0.899606 -0.864123 17 1 0 2.000484 -2.482239 -0.115239 18 1 0 1.540901 -0.262702 1.933897 19 1 0 3.661469 0.865448 1.096297 20 1 0 1.797039 2.180138 0.416953 21 1 0 2.497249 1.775310 -1.158082 22 1 0 3.610428 -0.154604 -0.350054 23 1 0 2.917557 -1.366915 1.783340 24 1 0 0.580034 -2.170676 0.894283 25 1 0 -1.173214 -2.034199 0.762769 26 1 0 -1.803842 -0.025720 1.836553 27 1 0 -3.466482 0.717631 -0.651715 28 1 0 -1.846001 2.408021 -1.117336 29 1 0 1.140952 -1.221367 -1.832680 30 1 0 -1.232282 -0.881765 -1.943075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524627 0.000000 3 C 2.550939 1.536591 0.000000 4 C 3.128149 2.652794 1.472152 0.000000 5 C 2.573084 2.854548 2.449198 1.545715 0.000000 6 C 1.542401 2.542667 2.725465 2.556025 1.539332 7 H 1.105509 2.163230 3.386203 3.845810 3.043298 8 H 3.835917 3.475778 2.128647 1.109087 2.193896 9 H 3.517240 3.938317 3.376640 2.181819 1.104376 10 H 2.175680 3.460567 3.810452 3.504799 2.175685 11 C 3.145205 2.699211 3.240316 4.555946 4.974215 12 C 4.154492 3.718220 3.646073 4.778067 5.427333 13 C 5.031583 4.179359 3.707663 4.830165 5.856321 14 C 4.646115 3.575755 2.655601 3.630408 4.893707 15 C 3.294519 2.118557 1.343737 2.652979 3.736315 16 C 2.706460 1.582843 2.118199 3.570799 4.175440 17 H 3.932324 3.449819 4.168818 5.552800 5.962515 18 H 3.921369 3.749124 3.467676 4.321482 4.866054 19 H 5.936221 5.182086 4.554265 5.494776 6.560875 20 H 5.018158 4.135931 2.931354 3.479218 4.792548 21 H 5.429623 4.168523 3.253079 4.182770 5.568536 22 H 5.519001 4.525154 4.273915 5.538215 6.574482 23 H 4.964951 4.681844 4.737185 5.849544 6.411947 24 H 2.598552 2.735220 3.502935 4.629218 4.700855 25 H 1.110964 2.172412 3.194669 3.944745 3.489794 26 H 2.173156 3.001361 2.878544 2.759055 2.168830 27 H 2.788001 2.996419 2.914921 2.179432 1.106459 28 H 3.953890 3.277027 2.141108 1.108011 2.192108 29 H 3.493632 2.242861 2.879812 4.331199 4.992181 30 H 2.172935 1.103988 2.219812 3.145064 3.277760 6 7 8 9 10 6 C 0.000000 7 H 2.179969 0.000000 8 H 3.028132 4.683917 0.000000 9 H 2.177918 3.944547 2.395268 0.000000 10 H 1.105103 2.372931 3.934576 2.449368 0.000000 11 C 4.131428 3.948348 4.849563 5.877541 4.965572 12 C 4.700822 5.129075 4.719475 6.158513 5.587460 13 C 5.507690 6.007749 4.689876 6.579902 6.519948 14 C 4.931852 5.612030 3.506009 5.596082 6.021172 15 C 3.738659 4.199461 2.933494 4.604588 4.831900 16 C 3.740205 3.444199 4.097567 5.187294 4.703893 17 H 5.094151 4.548288 5.903962 6.907598 5.859343 18 H 4.116429 4.978568 4.096040 5.453553 4.963472 19 H 6.237214 6.958003 5.151560 7.163384 7.224658 20 H 4.962906 6.042799 3.025766 5.299379 6.025591 21 H 5.791070 6.305548 4.133756 6.287555 6.894228 22 H 6.223885 6.387770 5.544443 7.390459 7.233255 23 H 5.545865 5.881259 5.746459 7.107346 6.332709 24 H 3.577917 3.354680 4.947349 5.550634 4.240128 25 H 2.178220 1.769986 4.465266 4.326412 2.640841 26 H 1.107816 3.048374 2.835459 2.540970 1.771187 27 H 2.173601 2.872070 3.064724 1.770862 2.547592 28 H 3.483770 4.495332 1.770524 2.663290 4.331635 29 H 4.672729 3.997470 4.946854 6.047234 5.594985 30 H 3.235664 2.288356 4.133841 4.377290 4.003253 11 12 13 14 15 11 C 0.000000 12 C 1.543273 0.000000 13 C 2.571089 1.539772 0.000000 14 C 3.123783 2.554829 1.546763 0.000000 15 C 2.530686 2.687207 2.444464 1.472033 0.000000 16 C 1.527348 2.544140 2.866145 2.648636 1.536969 17 H 1.105114 2.180414 3.021765 3.817957 3.367971 18 H 2.174415 1.107968 2.169808 2.756170 2.805899 19 H 3.516339 2.178820 1.104127 2.183161 3.361212 20 H 3.878616 3.064583 2.196254 1.108157 2.132924 21 H 3.905869 3.469451 2.192956 1.108207 2.138212 22 H 2.783631 2.173667 1.106215 2.181035 2.943807 23 H 2.176931 1.104809 2.177003 3.504727 3.777822 24 H 1.110787 2.179075 3.494404 3.959712 3.178886 25 H 2.608233 3.641427 4.787131 4.750773 3.572872 26 H 3.893128 4.127081 4.998951 4.566759 3.624609 27 H 5.472064 6.147349 6.542774 5.532324 4.250181 28 H 5.379320 5.639085 5.471889 4.100660 3.219275 29 H 2.179224 3.247264 3.291252 3.123902 2.231003 30 H 3.514230 4.660601 4.974873 4.276912 2.838022 16 17 18 19 20 16 C 0.000000 17 H 2.165774 0.000000 18 H 2.983133 3.055572 0.000000 19 H 3.946806 3.928575 2.543837 0.000000 20 H 3.503384 4.697061 2.886900 2.380339 0.000000 21 H 3.221785 4.411465 3.824713 2.695456 1.770570 22 H 3.023381 2.839884 3.084000 1.770605 3.054128 23 H 3.468658 2.385283 1.771196 2.451302 3.962847 24 H 2.174588 1.770278 2.375800 4.330600 4.542964 25 H 2.745912 3.323251 3.446180 5.647420 5.167458 26 H 3.802106 4.931214 3.354540 5.586750 4.455044 27 H 4.498348 6.357255 5.720168 7.340646 5.566474 28 H 4.197412 6.301927 5.283359 6.132856 3.959509 29 H 1.101839 2.297432 3.907185 4.391663 4.130561 30 H 2.235672 4.043919 4.806735 6.019912 4.911392 21 22 23 24 25 21 H 0.000000 22 H 2.369946 0.000000 23 H 4.324604 2.549733 0.000000 24 H 4.843420 3.846584 2.626874 0.000000 25 H 5.627995 5.258753 4.268634 1.763463 0.000000 26 H 5.541744 5.840563 4.908486 3.342390 2.363194 27 H 6.077926 7.136837 7.143583 5.206411 3.851287 28 H 4.389282 6.076872 6.734652 5.558482 4.870395 29 H 3.357781 3.071558 4.031514 2.941453 3.571053 30 H 4.646037 5.149594 5.598456 3.605050 2.941630 26 27 28 29 30 26 H 0.000000 27 H 3.083573 0.000000 28 H 3.827575 2.387506 0.000000 29 H 4.854343 5.136423 4.754583 0.000000 30 H 3.917280 3.036006 3.446910 2.399950 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): 1.7131065 0.7277976 0.6170933 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 420.8942713340 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\TS IRC.chk" B after Tr= 0.000051 -0.000025 -0.000059 Rot= 1.000000 0.000001 -0.000028 -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) = 0.110746880154E-01 A.U. after 11 cycles NFock= 10 Conv=0.64D-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=8.06D-03 Max=6.99D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.51D-04 Max=1.28D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.41D-04 Max=1.97D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.06D-05 Max=4.87D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.24D-06 Max=6.50D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.07D-06 Max=1.32D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 88 RMS=1.99D-07 Max=1.78D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 29 RMS=2.88D-08 Max=2.80D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.02D-09 Max=2.78D-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 0.000148328 0.000102934 0.000300506 2 6 -0.000010461 -0.000034542 0.000072721 3 6 -0.000081588 0.000024096 -0.000077106 4 6 -0.000192431 0.000025614 -0.000431412 5 6 -0.000095769 0.000005927 -0.000180679 6 6 0.000094728 0.000244019 0.000100971 7 1 0.000022607 -0.000002082 0.000048772 8 1 -0.000032283 0.000016400 -0.000072412 9 1 -0.000009954 0.000004488 -0.000027884 10 1 0.000018692 0.000025012 0.000021136 11 6 0.000137054 -0.000143741 -0.000231532 12 6 0.000230896 -0.000312577 -0.000148089 13 6 0.000000932 -0.000050023 -0.000002910 14 6 -0.000168986 0.000071487 0.000447729 15 6 -0.000081162 0.000047376 0.000169772 16 6 0.000010272 0.000061586 0.000002543 17 1 0.000004180 0.000000499 -0.000035990 18 1 0.000036011 -0.000053502 -0.000002010 19 1 0.000005262 -0.000017511 -0.000002182 20 1 -0.000019281 -0.000047077 0.000050908 21 1 -0.000033842 0.000032522 0.000079115 22 1 -0.000018763 0.000023897 -0.000009868 23 1 0.000024929 -0.000025981 -0.000043910 24 1 0.000019658 -0.000020875 -0.000023178 25 1 0.000019027 0.000034774 0.000027868 26 1 0.000004513 0.000041111 -0.000010598 27 1 -0.000002980 -0.000020826 0.000001967 28 1 -0.000017172 -0.000041222 -0.000039895 29 1 -0.000005136 0.000024791 -0.000001870 30 1 -0.000007284 -0.000016574 0.000017516 ------------------------------------------------------------------- Cartesian Forces: Max 0.000447729 RMS 0.000109420 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000015 at pt 41 Maximum DWI gradient std dev = 0.027426908 at pt 96 Point Number: 78 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17539 NET REACTION COORDINATE UP TO THIS POINT = 13.67817 # 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 -1.754839 -1.346285 0.119459 2 6 0 -0.844239 -0.706817 -0.923105 3 6 0 -0.553943 0.773608 -0.631098 4 6 0 -1.592633 1.752853 -0.271331 5 6 0 -2.841765 0.983929 0.216359 6 6 0 -2.463860 -0.290621 0.992463 7 1 0 -2.507288 -1.980998 -0.383557 8 1 0 -1.223001 2.432901 0.522915 9 1 0 -3.459030 1.641751 0.853422 10 1 0 -3.370735 -0.734378 1.441749 11 6 0 1.368634 -1.675364 0.282663 12 6 0 2.213130 -0.761351 1.195264 13 6 0 2.976736 0.326289 0.417623 14 6 0 2.013882 1.334264 -0.252573 15 6 0 0.780621 0.617702 -0.616643 16 6 0 0.725865 -0.898217 -0.864059 17 1 0 2.002397 -2.483769 -0.124960 18 1 0 1.548284 -0.274864 1.936132 19 1 0 3.663725 0.861308 1.096547 20 1 0 1.790332 2.174236 0.434918 21 1 0 2.491457 1.787136 -1.144166 22 1 0 3.608225 -0.150299 -0.355581 23 1 0 2.926135 -1.375919 1.773697 24 1 0 0.584492 -2.176297 0.889392 25 1 0 -1.167204 -2.027008 0.771829 26 1 0 -1.801245 -0.014594 1.836276 27 1 0 -3.468972 0.711849 -0.653586 28 1 0 -1.851825 2.400926 -1.131878 29 1 0 1.140229 -1.215434 -1.834680 30 1 0 -1.234497 -0.886170 -1.939949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524812 0.000000 3 C 2.549399 1.536619 0.000000 4 C 3.127888 2.652335 1.472152 0.000000 5 C 2.573072 2.854315 2.448786 1.545774 0.000000 6 C 1.542489 2.542793 2.723292 2.555777 1.539360 7 H 1.105471 2.163420 3.385955 3.845885 3.043447 8 H 3.837691 3.477393 2.128999 1.109018 2.194058 9 H 3.517291 3.938142 3.375946 2.181938 1.104353 10 H 2.175776 3.460705 3.808548 3.504655 2.175769 11 C 3.144998 2.699771 3.244799 4.563845 4.980331 12 C 4.152624 3.719942 3.653545 4.791238 5.436564 13 C 5.027346 4.179080 3.710203 4.836205 5.859007 14 C 4.639721 3.575539 2.655436 3.630775 4.890802 15 C 3.290539 2.118594 1.343717 2.653327 3.734930 16 C 2.705913 1.582829 2.118296 3.571405 4.175855 17 H 3.933247 3.449338 4.171517 5.558295 5.967189 18 H 3.919038 3.753130 3.479845 4.341646 4.880032 19 H 5.932032 5.182639 4.558637 5.504112 6.565910 20 H 5.006178 4.133480 2.931514 3.481495 4.787580 21 H 5.426426 4.170795 3.250375 4.176459 5.562322 22 H 5.515297 4.522856 4.272371 5.538774 6.573885 23 H 4.964765 4.683605 4.744939 5.864352 6.423617 24 H 2.598882 2.736017 3.508541 4.639544 4.709485 25 H 1.110984 2.172560 3.191825 3.944176 3.489763 26 H 2.173249 3.001536 2.874885 2.758513 2.168839 27 H 2.787789 2.995744 2.915770 2.179553 1.106444 28 H 3.951815 3.273666 2.140898 1.108026 2.192169 29 H 3.495311 2.242269 2.876649 4.327045 4.990013 30 H 2.173390 1.103830 2.220610 3.142768 3.275706 6 7 8 9 10 6 C 0.000000 7 H 2.180067 0.000000 8 H 3.029484 4.685466 0.000000 9 H 2.178017 3.944648 2.394781 0.000000 10 H 1.105080 2.373045 3.935565 2.449473 0.000000 11 C 4.136343 3.944621 4.863346 5.885182 4.968959 12 C 4.704992 5.124702 4.739440 6.169697 5.589368 13 C 5.505552 6.003332 4.699648 6.583271 6.516459 14 C 4.923468 5.607950 3.505111 5.592007 6.011997 15 C 3.733755 4.197371 2.933947 4.602653 4.826889 16 C 3.740347 3.443339 4.100991 5.187922 4.703800 17 H 5.099607 4.544988 5.915791 6.914069 5.863915 18 H 4.121657 4.973883 4.124220 5.469815 4.965110 19 H 6.235789 6.953476 5.165177 7.169508 7.221427 20 H 4.948184 6.033690 3.025695 5.292872 6.009189 21 H 5.782510 6.305935 4.122302 6.278518 6.885513 22 H 6.221505 6.383709 5.548462 7.390483 7.230313 23 H 5.553399 5.877240 5.769480 7.122049 6.338165 24 H 3.585924 3.349276 4.964478 5.561372 4.245945 25 H 2.178310 1.769988 4.467198 4.326537 2.641066 26 H 1.107821 3.048426 2.837166 2.541207 1.771169 27 H 2.173632 2.872139 3.064401 1.770844 2.547872 28 H 3.483079 4.493427 1.770532 2.664746 4.331372 29 H 4.673058 3.999529 4.945043 6.045046 5.595998 30 H 3.234973 2.289324 4.133045 4.375141 4.002804 11 12 13 14 15 11 C 0.000000 12 C 1.543190 0.000000 13 C 2.571152 1.539734 0.000000 14 C 3.124209 2.554904 1.546694 0.000000 15 C 2.532323 2.690144 2.444902 1.472053 0.000000 16 C 1.527115 2.543915 2.865056 2.648938 1.536953 17 H 1.105139 2.180396 3.023270 3.820182 3.369512 18 H 2.174312 1.107959 2.169730 2.756175 2.811163 19 H 3.516327 2.178760 1.104145 2.183070 3.362536 20 H 3.875620 3.061789 2.196078 1.108229 2.132626 21 H 3.909665 3.470617 2.192887 1.108201 2.138414 22 H 2.783693 2.173659 1.106237 2.180933 2.941653 23 H 2.176846 1.104832 2.176927 3.504721 3.780407 24 H 1.110825 2.179012 3.494043 3.958696 3.180100 25 H 2.606418 3.634260 4.778673 4.739922 3.566002 26 H 3.901282 4.133249 4.995787 4.553889 3.616993 27 H 5.475197 6.154255 6.545479 5.532621 4.250797 28 H 5.384090 5.651500 5.479058 4.105440 3.221045 29 H 2.178725 3.246208 3.289763 3.125266 2.230093 30 H 3.512709 4.661682 4.976213 4.281300 2.841386 16 17 18 19 20 16 C 0.000000 17 H 2.165589 0.000000 18 H 2.984294 3.055091 0.000000 19 H 3.946001 3.929584 2.543793 0.000000 20 H 3.501485 4.696323 2.882762 2.381414 0.000000 21 H 3.225972 4.417985 3.824873 2.692984 1.770573 22 H 3.020915 2.841998 3.083962 1.770623 3.055010 23 H 3.468017 2.384433 1.771209 2.451073 3.960553 24 H 2.174411 1.770283 2.374870 4.330316 4.537370 25 H 2.744816 3.325543 3.435038 5.637880 5.148882 26 H 3.802484 4.940746 3.361109 5.583933 4.433307 27 H 4.498141 6.358247 5.731762 7.345793 5.566300 28 H 4.195303 6.303108 5.304081 6.144721 3.971341 29 H 1.102010 2.296770 3.907710 4.390100 4.130807 30 H 2.236226 4.040296 4.810568 6.022173 4.914841 21 22 23 24 25 21 H 0.000000 22 H 2.371222 0.000000 23 H 4.325250 2.549748 0.000000 24 H 4.845686 3.846763 2.627906 0.000000 25 H 5.621791 5.253362 4.264162 1.761973 0.000000 26 H 5.527798 5.838238 4.919882 3.355785 2.363232 27 H 6.076481 7.135743 7.151774 5.210829 3.851140 28 H 4.386455 6.076474 6.748024 5.565263 4.868204 29 H 3.364231 3.068102 4.029342 2.941541 3.574464 30 H 4.654306 5.148173 5.598382 3.602543 2.942751 26 27 28 29 30 26 H 0.000000 27 H 3.083576 0.000000 28 H 3.827171 2.386820 0.000000 29 H 4.854915 5.133628 4.745985 0.000000 30 H 3.916723 3.033360 3.440796 2.399754 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): 1.7139093 0.7274780 0.6166369 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 420.8700171862 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\TS IRC.chk" B after Tr= 0.000051 -0.000025 -0.000064 Rot= 1.000000 0.000000 -0.000029 -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) = 0.110167137635E-01 A.U. after 11 cycles NFock= 10 Conv=0.66D-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=8.06D-03 Max=6.98D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.51D-04 Max=1.28D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.41D-04 Max=1.97D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.06D-05 Max=4.88D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.24D-06 Max=6.53D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.07D-06 Max=1.32D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 88 RMS=1.99D-07 Max=1.78D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 29 RMS=2.88D-08 Max=2.79D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.02D-09 Max=2.78D-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 0.000120828 0.000088690 0.000251019 2 6 -0.000008781 -0.000029447 0.000063977 3 6 -0.000069211 0.000021414 -0.000062011 4 6 -0.000162054 0.000019574 -0.000364280 5 6 -0.000083902 0.000004767 -0.000157823 6 6 0.000071263 0.000207548 0.000078100 7 1 0.000019775 -0.000000550 0.000041381 8 1 -0.000028297 0.000011347 -0.000063091 9 1 -0.000008613 0.000003243 -0.000024453 10 1 0.000015104 0.000021751 0.000016555 11 6 0.000114455 -0.000118160 -0.000187692 12 6 0.000212582 -0.000264607 -0.000130607 13 6 0.000005255 -0.000041451 -0.000015847 14 6 -0.000143356 0.000060357 0.000386397 15 6 -0.000070141 0.000041551 0.000150309 16 6 0.000009217 0.000052160 0.000010019 17 1 0.000001749 0.000000509 -0.000029291 18 1 0.000035195 -0.000046907 -0.000003532 19 1 0.000005193 -0.000015207 -0.000004679 20 1 -0.000014816 -0.000045897 0.000040509 21 1 -0.000031904 0.000025400 0.000073256 22 1 -0.000018777 0.000021947 -0.000007814 23 1 0.000021183 -0.000020113 -0.000040706 24 1 0.000016391 -0.000016191 -0.000018323 25 1 0.000014716 0.000030454 0.000022441 26 1 0.000001908 0.000034265 -0.000010423 27 1 -0.000001703 -0.000017075 0.000002160 28 1 -0.000013301 -0.000036629 -0.000031138 29 1 -0.000004413 0.000021174 0.000000056 30 1 -0.000005544 -0.000013918 0.000015532 ------------------------------------------------------------------- Cartesian Forces: Max 0.000386397 RMS 0.000093248 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 = 0.000000017 at pt 13 Maximum DWI gradient std dev = 0.032655792 at pt 96 Point Number: 79 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17538 NET REACTION COORDINATE UP TO THIS POINT = 13.85355 # 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 -1.751887 -1.344012 0.125776 2 6 0 -0.844378 -0.707494 -0.921545 3 6 0 -0.555706 0.773900 -0.632699 4 6 0 -1.596883 1.753244 -0.280476 5 6 0 -2.844021 0.984181 0.212254 6 6 0 -2.462222 -0.285519 0.994433 7 1 0 -2.503458 -1.983219 -0.372763 8 1 0 -1.229652 2.440390 0.508663 9 1 0 -3.462158 1.643841 0.846526 10 1 0 -3.367426 -0.729052 1.447241 11 6 0 1.371502 -1.678380 0.278094 12 6 0 2.218730 -0.768204 1.191873 13 6 0 2.977153 0.325102 0.417185 14 6 0 2.010016 1.335651 -0.242722 15 6 0 0.778835 0.618553 -0.612796 16 6 0 0.726008 -0.896830 -0.863787 17 1 0 2.003836 -2.485525 -0.134289 18 1 0 1.556528 -0.287012 1.938531 19 1 0 3.666464 0.857108 1.096151 20 1 0 1.783669 2.168005 0.453187 21 1 0 2.485396 1.799165 -1.130000 22 1 0 3.605831 -0.145981 -0.361696 23 1 0 2.935352 -1.384936 1.763540 24 1 0 0.588806 -2.181360 0.885054 25 1 0 -1.161485 -2.019830 0.780765 26 1 0 -1.799094 -0.003627 1.835908 27 1 0 -3.471424 0.706200 -0.655662 28 1 0 -1.857463 2.393876 -1.146177 29 1 0 1.139587 -1.209546 -1.836395 30 1 0 -1.236555 -0.890523 -1.936827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524995 0.000000 3 C 2.547878 1.536649 0.000000 4 C 3.127628 2.651879 1.472150 0.000000 5 C 2.573075 2.854091 2.448377 1.545830 0.000000 6 C 1.542579 2.542923 2.721163 2.555535 1.539387 7 H 1.105434 2.163604 3.385706 3.845978 3.043631 8 H 3.839404 3.478951 2.129343 1.108949 2.194217 9 H 3.517354 3.937973 3.375259 2.182053 1.104331 10 H 2.175871 3.460836 3.806676 3.504514 2.175848 11 C 3.144927 2.700348 3.249208 4.571581 4.986402 12 C 4.151376 3.721943 3.661236 4.804625 5.446279 13 C 5.023413 4.178821 3.712784 4.842327 5.861949 14 C 4.633389 3.575305 2.655292 3.631189 4.887965 15 C 3.286594 2.118619 1.343700 2.653676 3.733561 16 C 2.705396 1.582813 2.118379 3.571970 4.176263 17 H 3.933973 3.448694 4.174148 5.563606 5.971655 18 H 3.917772 3.757817 3.492605 4.362412 4.894977 19 H 5.928329 5.183317 4.563175 5.513709 6.571441 20 H 4.994158 4.130982 2.931783 3.484024 4.782782 21 H 5.423200 4.173031 3.247580 4.169988 5.555945 22 H 5.511629 4.520298 4.270599 5.539124 6.573224 23 H 4.965295 4.685613 4.752896 5.879399 6.435865 24 H 2.599326 2.736804 3.513835 4.649387 4.717797 25 H 1.110997 2.172704 3.189008 3.943588 3.489730 26 H 2.173341 3.001743 2.871338 2.758000 2.168845 27 H 2.787619 2.995095 2.916594 2.179672 1.106429 28 H 3.949787 3.270367 2.140691 1.108039 2.192230 29 H 3.496972 2.241679 2.873493 4.322879 4.987839 30 H 2.173832 1.103675 2.221397 3.140515 3.273684 6 7 8 9 10 6 C 0.000000 7 H 2.180163 0.000000 8 H 3.030805 4.686982 0.000000 9 H 2.178114 3.944786 2.394311 0.000000 10 H 1.105057 2.373139 3.936543 2.449583 0.000000 11 C 4.141334 3.941048 4.876826 5.892754 4.972482 12 C 4.709913 5.120880 4.759537 6.181402 5.592128 13 C 5.503896 5.999121 4.709567 6.586967 6.513520 14 C 4.915247 5.603860 3.504351 5.588035 6.002987 15 C 3.728939 4.195268 2.934414 4.600746 4.821958 16 C 3.740521 3.442498 4.104298 5.188537 4.703743 17 H 5.104872 4.541462 5.927349 6.920315 5.868296 18 H 4.128157 4.970179 4.152836 5.487065 4.968108 19 H 6.235121 6.949324 5.179178 7.176247 7.219057 20 H 4.933591 6.024476 3.026116 5.286603 5.992901 21 H 5.773911 6.306227 4.110714 6.269305 6.876742 22 H 6.219311 6.379575 5.552363 7.390517 7.227624 23 H 5.561839 5.873873 5.792676 7.137405 6.344702 24 H 3.593737 3.344167 4.980866 5.571710 4.251708 25 H 2.178395 1.769988 4.469032 4.326651 2.641302 26 H 1.107827 3.048465 2.838848 2.541419 1.771149 27 H 2.173662 2.872275 3.064084 1.770827 2.548129 28 H 3.482399 4.491597 1.770538 2.666171 4.331107 29 H 4.673376 4.001570 4.943139 6.042843 5.596991 30 H 3.234281 2.290267 4.132245 4.373027 4.002324 11 12 13 14 15 11 C 0.000000 12 C 1.543116 0.000000 13 C 2.571264 1.539696 0.000000 14 C 3.124633 2.554962 1.546622 0.000000 15 C 2.533938 2.693181 2.445317 1.472070 0.000000 16 C 1.526884 2.543719 2.863854 2.649221 1.536936 17 H 1.105164 2.180385 3.025077 3.822719 3.371186 18 H 2.174211 1.107951 2.169643 2.756184 2.816758 19 H 3.516357 2.178700 1.104163 2.182981 3.363898 20 H 3.872366 3.058800 2.195903 1.108303 2.132326 21 H 3.913670 3.471829 2.192823 1.108195 2.138620 22 H 2.783847 2.173657 1.106260 2.180829 2.939298 23 H 2.176760 1.104856 2.176843 3.504700 3.783055 24 H 1.110857 2.178945 3.493630 3.957408 3.181065 25 H 2.604859 3.627869 4.770662 4.729185 3.559201 26 H 3.909509 4.140323 4.993332 4.541330 3.609567 27 H 5.478326 6.161583 6.548311 5.532893 4.251379 28 H 5.388696 5.663973 5.486114 4.110166 3.222784 29 H 2.178222 3.244956 3.287919 3.126574 2.229188 30 H 3.511205 4.662910 4.977394 4.285565 2.844673 16 17 18 19 20 16 C 0.000000 17 H 2.165401 0.000000 18 H 2.985738 3.054526 0.000000 19 H 3.945116 3.930841 2.543707 0.000000 20 H 3.499469 4.695630 2.878358 2.382598 0.000000 21 H 3.230280 4.425145 3.825025 2.690380 1.770577 22 H 3.018154 2.844568 3.083922 1.770644 3.055951 23 H 3.467318 2.383438 1.771218 2.450855 3.958129 24 H 2.174232 1.770279 2.373785 4.329992 4.531135 25 H 2.743776 3.327679 3.425007 5.628972 5.130224 26 H 3.802934 4.950128 3.369130 5.582153 4.411813 27 H 4.497939 6.359041 5.744268 7.351263 5.566186 28 H 4.193187 6.304134 5.325216 6.156579 3.983319 29 H 1.102182 2.296129 3.908321 4.388165 4.130965 30 H 2.236763 4.036497 4.814970 6.024348 4.918182 21 22 23 24 25 21 H 0.000000 22 H 2.372607 0.000000 23 H 4.325914 2.549740 0.000000 24 H 4.847894 3.847024 2.629127 0.000000 25 H 5.615646 5.248221 4.260635 1.760819 0.000000 26 H 5.513939 5.836347 4.932366 3.368784 2.363249 27 H 6.074806 7.134435 7.160458 5.215100 3.851023 28 H 4.383420 6.075679 6.761431 5.571617 4.866034 29 H 3.370836 3.064028 4.026793 2.941779 3.577851 30 H 4.662436 5.146269 5.598390 3.600169 2.943853 26 27 28 29 30 26 H 0.000000 27 H 3.083579 0.000000 28 H 3.826782 2.386153 0.000000 29 H 4.855501 5.130851 4.737443 0.000000 30 H 3.916192 3.030766 3.434812 2.399566 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): 1.7148767 0.7270941 0.6161322 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 420.8427638700 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\TS IRC.chk" B after Tr= 0.000052 -0.000025 -0.000071 Rot= 1.000000 -0.000001 -0.000030 -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) = 0.109679217459E-01 A.U. after 11 cycles NFock= 10 Conv=0.62D-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=8.06D-03 Max=6.97D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.51D-04 Max=1.28D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.41D-04 Max=1.96D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.05D-05 Max=4.88D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.24D-06 Max=6.56D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.06D-06 Max=1.32D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 88 RMS=1.99D-07 Max=1.78D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 28 RMS=2.88D-08 Max=2.78D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.01D-09 Max=2.78D-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 0.000094545 0.000074060 0.000203081 2 6 -0.000007091 -0.000023984 0.000055258 3 6 -0.000056893 0.000019210 -0.000046929 4 6 -0.000132409 0.000014448 -0.000297992 5 6 -0.000072506 0.000003175 -0.000135558 6 6 0.000048628 0.000170987 0.000056252 7 1 0.000017048 0.000000755 0.000034187 8 1 -0.000024323 0.000006662 -0.000053664 9 1 -0.000007362 0.000001960 -0.000021129 10 1 0.000011551 0.000018352 0.000012165 11 6 0.000092165 -0.000093368 -0.000144753 12 6 0.000192706 -0.000217544 -0.000112540 13 6 0.000009218 -0.000033303 -0.000028152 14 6 -0.000116707 0.000049802 0.000324964 15 6 -0.000058982 0.000036228 0.000130682 16 6 0.000008237 0.000043244 0.000016576 17 1 -0.000000581 0.000000516 -0.000022722 18 1 0.000034316 -0.000040452 -0.000005282 19 1 0.000004926 -0.000012986 -0.000007194 20 1 -0.000010150 -0.000044753 0.000029905 21 1 -0.000029890 0.000018119 0.000067519 22 1 -0.000018940 0.000020015 -0.000005491 23 1 0.000016963 -0.000014196 -0.000037523 24 1 0.000013130 -0.000011732 -0.000013550 25 1 0.000010635 0.000026204 0.000017233 26 1 -0.000000549 0.000027571 -0.000010087 27 1 -0.000000496 -0.000013521 0.000002195 28 1 -0.000009588 -0.000031845 -0.000022754 29 1 -0.000003682 0.000017624 0.000001801 30 1 -0.000003917 -0.000011246 0.000013500 ------------------------------------------------------------------- Cartesian Forces: Max 0.000324964 RMS 0.000077406 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 = 0.000000020 at pt 13 Maximum DWI gradient std dev = 0.040095486 at pt 144 Point Number: 80 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17537 NET REACTION COORDINATE UP TO THIS POINT = 14.02892 # 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 -1.749135 -1.341738 0.131905 2 6 0 -0.844502 -0.708143 -0.919925 3 6 0 -0.557463 0.774195 -0.634146 4 6 0 -1.601106 1.753584 -0.289436 5 6 0 -2.846399 0.984430 0.207965 6 6 0 -2.460977 -0.280499 0.996128 7 1 0 -2.499712 -1.985376 -0.362333 8 1 0 -1.236360 2.447573 0.494756 9 1 0 -3.465511 1.645876 0.839382 10 1 0 -3.364652 -0.723796 1.452157 11 6 0 1.374248 -1.681260 0.273915 12 6 0 2.224891 -0.775020 1.188328 13 6 0 2.977815 0.323877 0.416266 14 6 0 2.006149 1.337004 -0.232767 15 6 0 0.777033 0.619411 -0.608757 16 6 0 0.726149 -0.895439 -0.863244 17 1 0 2.004631 -2.487598 -0.143074 18 1 0 1.565880 -0.299097 1.941148 19 1 0 3.669858 0.852808 1.094886 20 1 0 1.777128 2.161403 0.471802 21 1 0 2.479028 1.811434 -1.115595 22 1 0 3.603192 -0.141700 -0.368594 23 1 0 2.945370 -1.393970 1.752753 24 1 0 0.592899 -2.185676 0.881471 25 1 0 -1.156118 -2.012673 0.789561 26 1 0 -1.797566 0.007112 1.835448 27 1 0 -3.473810 0.700703 -0.658065 28 1 0 -1.862851 2.386951 -1.160133 29 1 0 1.139060 -1.203723 -1.837743 30 1 0 -1.238416 -0.894773 -1.933715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525172 0.000000 3 C 2.546387 1.536681 0.000000 4 C 3.127372 2.651427 1.472147 0.000000 5 C 2.573097 2.853862 2.447973 1.545884 0.000000 6 C 1.542670 2.543056 2.719106 2.555298 1.539414 7 H 1.105399 2.163781 3.385475 3.846119 3.043876 8 H 3.841026 3.480434 2.129675 1.108882 2.194371 9 H 3.517430 3.937799 3.374590 2.182164 1.104310 10 H 2.175963 3.460950 3.804858 3.504376 2.175922 11 C 3.144991 2.700938 3.253512 4.579110 4.992405 12 C 4.150914 3.724296 3.669192 4.818286 5.456625 13 C 5.019880 4.178586 3.715420 4.848566 5.865252 14 C 4.627182 3.575057 2.655178 3.631672 4.885261 15 C 3.282714 2.118633 1.343683 2.654027 3.732229 16 C 2.704910 1.582794 2.118448 3.572491 4.176660 17 H 3.934383 3.447828 4.176694 5.568697 5.975843 18 H 3.917881 3.763377 3.506092 4.383926 4.911168 19 H 5.925273 5.184157 4.567929 5.523659 6.577656 20 H 4.982174 4.128456 2.932198 3.486870 4.778271 21 H 5.419974 4.175214 3.244679 4.163338 5.549407 22 H 5.507994 4.517389 4.268540 5.539231 6.572504 23 H 4.966715 4.687931 4.761099 5.894750 6.448856 24 H 2.599847 2.737563 3.518702 4.658588 4.725669 25 H 1.111006 2.172842 3.186214 3.942960 3.489688 26 H 2.173430 3.001999 2.867954 2.757515 2.168848 27 H 2.787494 2.994441 2.917371 2.179786 1.106414 28 H 3.947837 3.267162 2.140487 1.108052 2.192288 29 H 3.498605 2.241095 2.870365 4.318730 4.985661 30 H 2.174258 1.103526 2.222168 3.138310 3.271667 6 7 8 9 10 6 C 0.000000 7 H 2.180258 0.000000 8 H 3.032068 4.688465 0.000000 9 H 2.178206 3.944982 2.393867 0.000000 10 H 1.105035 2.373201 3.937490 2.449696 0.000000 11 C 4.146406 3.937622 4.889919 5.900243 4.976160 12 C 4.715809 5.117752 4.779791 6.193802 5.596001 13 C 5.502906 5.995179 4.719694 6.591143 6.511343 14 C 4.907313 5.599802 3.503787 5.584262 5.994279 15 C 3.724273 4.193173 2.934906 4.598905 4.817171 16 C 3.740747 3.441664 4.107473 5.189146 4.703743 17 H 5.109866 4.537555 5.938583 6.926276 5.872390 18 H 4.136302 4.967757 4.181961 5.505607 4.972890 19 H 6.235486 6.945673 5.193689 7.183853 7.217871 20 H 4.919283 6.015224 3.027132 5.280734 5.976903 21 H 5.765346 6.306427 4.099026 6.259944 6.867994 22 H 6.217385 6.375313 5.556165 7.390616 7.225291 23 H 5.571436 5.871309 5.816088 7.153623 6.352628 24 H 3.601251 3.339373 4.996272 5.581511 4.257346 25 H 2.178475 1.769985 4.470698 4.326749 2.641564 26 H 1.107832 3.048485 2.840467 2.541602 1.771129 27 H 2.173693 2.872516 3.063778 1.770810 2.548362 28 H 3.481740 4.489914 1.770544 2.667541 4.330845 29 H 4.673697 4.003558 4.941167 6.040637 5.597964 30 H 3.233569 2.291184 4.131435 4.370918 4.001780 11 12 13 14 15 11 C 0.000000 12 C 1.543054 0.000000 13 C 2.571432 1.539658 0.000000 14 C 3.125051 2.554996 1.546546 0.000000 15 C 2.535520 2.696339 2.445701 1.472085 0.000000 16 C 1.526656 2.543556 2.862495 2.649473 1.536920 17 H 1.105189 2.180383 3.027266 3.825654 3.373034 18 H 2.174112 1.107943 2.169544 2.756188 2.822756 19 H 3.516436 2.178643 1.104181 2.182896 3.365309 20 H 3.868789 3.055565 2.195731 1.108378 2.132026 21 H 3.917932 3.473095 2.192763 1.108189 2.138829 22 H 2.784107 2.173663 1.106283 2.180725 2.936688 23 H 2.176677 1.104882 2.176752 3.504661 3.785778 24 H 1.110885 2.178878 3.493150 3.955765 3.181697 25 H 2.603552 3.622434 4.763215 4.718626 3.552497 26 H 3.917829 4.148572 4.991861 4.529280 3.602444 27 H 5.481424 6.169451 6.551309 5.533147 4.251907 28 H 5.393111 5.676528 5.493028 4.114798 3.224470 29 H 2.177718 3.243442 3.285595 3.127792 2.228292 30 H 3.509730 4.664331 4.978365 4.289669 2.847859 16 17 18 19 20 16 C 0.000000 17 H 2.165210 0.000000 18 H 2.987539 3.053854 0.000000 19 H 3.944118 3.932409 2.543574 0.000000 20 H 3.497311 4.695001 2.873615 2.383921 0.000000 21 H 3.234722 4.433117 3.825161 2.687613 1.770585 22 H 3.014992 2.847717 3.083881 1.770667 3.056968 23 H 3.466543 2.382262 1.771224 2.450650 3.955540 24 H 2.174051 1.770265 2.372507 4.329620 4.524082 25 H 2.742792 3.329520 3.416398 5.620877 5.111537 26 H 3.803507 4.959317 3.379009 5.581788 4.390778 27 H 4.497713 6.359544 5.757950 7.357171 5.566201 28 H 4.191079 6.305003 5.346868 6.168434 3.995439 29 H 1.102353 2.295529 3.909033 4.385723 4.131004 30 H 2.237280 4.032473 4.820111 6.026410 4.921405 21 22 23 24 25 21 H 0.000000 22 H 2.374128 0.000000 23 H 4.326605 2.549710 0.000000 24 H 4.850015 3.847384 2.630599 0.000000 25 H 5.609608 5.243367 4.258256 1.759955 0.000000 26 H 5.500317 5.835077 4.946242 3.381229 2.363232 27 H 6.072837 7.132839 7.169768 5.219145 3.850938 28 H 4.380082 6.074392 6.774900 5.577435 4.863895 29 H 3.377600 3.059123 4.023756 2.942219 3.581197 30 H 4.670361 5.143723 5.598509 3.597974 2.944946 26 27 28 29 30 26 H 0.000000 27 H 3.083580 0.000000 28 H 3.826409 2.385518 0.000000 29 H 4.856153 5.128065 4.729013 0.000000 30 H 3.915690 3.028170 3.429003 2.399386 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): 1.7160571 0.7266288 0.6155606 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 420.8115496158 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\TS IRC.chk" B after Tr= 0.000052 -0.000026 -0.000080 Rot= 1.000000 -0.000002 -0.000031 -0.000029 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) = 0.109281030502E-01 A.U. after 11 cycles NFock= 10 Conv=0.65D-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=6.97D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.50D-04 Max=1.28D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.41D-04 Max=1.96D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.05D-05 Max=4.89D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.24D-06 Max=6.59D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.06D-06 Max=1.31D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 88 RMS=1.98D-07 Max=1.78D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 28 RMS=2.88D-08 Max=2.78D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.01D-09 Max=2.78D-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 0.000069591 0.000059198 0.000157173 2 6 -0.000005411 -0.000018263 0.000046675 3 6 -0.000044696 0.000017360 -0.000031989 4 6 -0.000103544 0.000010185 -0.000232928 5 6 -0.000061610 0.000001275 -0.000113941 6 6 0.000026952 0.000134618 0.000035610 7 1 0.000014424 0.000001819 0.000027255 8 1 -0.000020326 0.000002468 -0.000044089 9 1 -0.000006188 0.000000656 -0.000017928 10 1 0.000008009 0.000014812 0.000008018 11 6 0.000070728 -0.000069626 -0.000103185 12 6 0.000171124 -0.000171785 -0.000093974 13 6 0.000012606 -0.000025317 -0.000039422 14 6 -0.000089072 0.000039866 0.000263770 15 6 -0.000047738 0.000031296 0.000110889 16 6 0.000007334 0.000034812 0.000022028 17 1 -0.000002773 0.000000614 -0.000016317 18 1 0.000033443 -0.000034269 -0.000007411 19 1 0.000004316 -0.000010850 -0.000009747 20 1 -0.000005277 -0.000043695 0.000019076 21 1 -0.000027808 0.000010650 0.000061998 22 1 -0.000019321 0.000018211 -0.000002735 23 1 0.000012113 -0.000008184 -0.000034465 24 1 0.000010008 -0.000007555 -0.000008949 25 1 0.000006797 0.000022059 0.000012293 26 1 -0.000002813 0.000021090 -0.000009545 27 1 0.000000597 -0.000010184 0.000002039 28 1 -0.000006069 -0.000026815 -0.000014916 29 1 -0.000002957 0.000014150 0.000003308 30 1 -0.000002438 -0.000008595 0.000011409 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263770 RMS 0.000062073 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 = 0.000000021 at pt 15 Maximum DWI gradient std dev = 0.051279450 at pt 192 Point Number: 81 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17534 NET REACTION COORDINATE UP TO THIS POINT = 14.20426 # 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 -1.746658 -1.339492 0.137776 2 6 0 -0.844606 -0.708738 -0.918215 3 6 0 -0.559202 0.774509 -0.635347 4 6 0 -1.605284 1.753880 -0.298080 5 6 0 -2.848960 0.984659 0.203399 6 6 0 -2.460317 -0.275636 0.997433 7 1 0 -2.496054 -1.987519 -0.352426 8 1 0 -1.243147 2.454334 0.481467 9 1 0 -3.469232 1.647808 0.831853 10 1 0 -3.362679 -0.718706 1.456221 11 6 0 1.376810 -1.683949 0.270298 12 6 0 2.231794 -0.781764 1.184592 13 6 0 2.978830 0.322586 0.414670 14 6 0 2.002335 1.338321 -0.222745 15 6 0 0.775229 0.620288 -0.604464 16 6 0 0.726288 -0.894038 -0.862335 17 1 0 2.004528 -2.490125 -0.151065 18 1 0 1.576712 -0.311024 1.944059 19 1 0 3.674167 0.848363 1.092404 20 1 0 1.770849 2.154383 0.490787 21 1 0 2.472312 1.823973 -1.101001 22 1 0 3.600235 -0.137540 -0.376570 23 1 0 2.956428 -1.403019 1.741167 24 1 0 0.596663 -2.188947 0.878961 25 1 0 -1.151217 -2.005557 0.798193 26 1 0 -1.796972 0.017491 1.834901 27 1 0 -3.476076 0.695407 -0.660996 28 1 0 -1.867864 2.380302 -1.173552 29 1 0 1.138694 -1.198003 -1.838594 30 1 0 -1.240013 -0.898832 -1.930624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525340 0.000000 3 C 2.544950 1.536714 0.000000 4 C 3.127124 2.650978 1.472143 0.000000 5 C 2.573141 2.853602 2.447580 1.545935 0.000000 6 C 1.542761 2.543188 2.717170 2.555067 1.539440 7 H 1.105365 2.163949 3.385297 3.846361 3.044228 8 H 3.842494 3.481805 2.129992 1.108816 2.194516 9 H 3.517522 3.937602 3.373959 2.182270 1.104291 10 H 2.176051 3.461031 3.803134 3.504239 2.175987 11 C 3.145197 2.701534 3.257660 4.586350 4.998307 12 C 4.151501 3.727112 3.677475 4.832285 5.467820 13 C 5.016913 4.178382 3.718123 4.854968 5.869081 14 C 4.621213 3.574801 2.655108 3.632255 4.882801 15 C 3.278959 2.118635 1.343668 2.654382 3.730972 16 C 2.704461 1.582771 2.118503 3.572965 4.177043 17 H 3.934308 3.446654 4.179124 5.573503 5.979642 18 H 3.919846 3.770089 3.520490 4.406372 4.929023 19 H 5.923121 5.185216 4.572963 5.534077 6.584838 20 H 4.970375 4.125936 2.932808 3.490127 4.774252 21 H 5.416806 4.177317 3.241648 4.156487 5.542729 22 H 5.504407 4.514007 4.266112 5.539048 6.571743 23 H 4.969297 4.690650 4.769602 5.910479 6.462837 24 H 2.600400 2.738268 3.522956 4.666892 4.732914 25 H 1.111010 2.172972 3.183439 3.942253 3.489628 26 H 2.173515 3.002342 2.864834 2.757064 2.168845 27 H 2.787425 2.993730 2.918059 2.179894 1.106400 28 H 3.946028 3.264111 2.140288 1.108063 2.192342 29 H 3.500187 2.240526 2.867308 4.314651 4.983486 30 H 2.174660 1.103383 2.222907 3.136160 3.269603 6 7 8 9 10 6 C 0.000000 7 H 2.180353 0.000000 8 H 3.033226 4.689905 0.000000 9 H 2.178293 3.945275 2.393472 0.000000 10 H 1.105014 2.373211 3.938368 2.449811 0.000000 11 C 4.151580 3.934337 4.902464 5.907628 4.980047 12 C 4.723039 5.115546 4.800201 6.207168 5.601419 13 C 5.502891 5.991609 4.730106 6.596041 6.510289 14 C 4.899893 5.595850 3.503506 5.580861 5.986123 15 C 3.719881 4.191118 2.935441 4.597200 4.812651 16 C 3.741070 3.440813 4.110483 5.189762 4.703838 17 H 5.114475 4.533034 5.949384 6.931859 5.876071 18 H 4.146681 4.967082 4.211649 5.525901 4.980139 19 H 6.237330 6.942721 5.208873 7.192714 7.218398 20 H 4.905553 6.006065 3.028899 5.275546 5.961528 21 H 5.756962 6.306543 4.087321 6.250512 6.859426 22 H 6.215886 6.370851 5.559891 7.390880 7.223507 23 H 5.582586 5.869781 5.839730 7.171018 6.362437 24 H 3.608313 3.334934 5.010285 5.590564 4.262772 25 H 2.178547 1.769982 4.472068 4.326823 2.641884 26 H 1.107837 3.048471 2.841956 2.541749 1.771108 27 H 2.173724 2.872934 3.063498 1.770794 2.548565 28 H 3.481118 4.488511 1.770548 2.668816 4.330592 29 H 4.674044 4.005424 4.939171 6.038452 5.598919 30 H 3.232805 2.292070 4.130607 4.368760 4.001109 11 12 13 14 15 11 C 0.000000 12 C 1.543006 0.000000 13 C 2.571672 1.539621 0.000000 14 C 3.125458 2.554997 1.546466 0.000000 15 C 2.537049 2.699640 2.446042 1.472097 0.000000 16 C 1.526432 2.543435 2.860920 2.649679 1.536905 17 H 1.105214 2.180396 3.029962 3.829118 3.375118 18 H 2.174020 1.107935 2.169431 2.756181 2.829256 19 H 3.516577 2.178590 1.104200 2.182818 3.366782 20 H 3.864799 3.052015 2.195562 1.108454 2.131732 21 H 3.922512 3.474428 2.192711 1.108183 2.139041 22 H 2.784500 2.173679 1.106309 2.180621 2.933751 23 H 2.176597 1.104911 2.176651 3.504595 3.788587 24 H 1.110911 2.178813 3.492576 3.953642 3.181861 25 H 2.602503 3.618250 4.756536 4.708367 3.545942 26 H 3.926293 4.158445 4.991837 4.518101 3.595843 27 H 5.484445 6.178026 6.554530 5.533389 4.252344 28 H 5.397290 5.689174 5.499735 4.119248 3.226058 29 H 2.177215 3.241569 3.282604 3.128863 2.227412 30 H 3.508308 4.666017 4.979047 4.293545 2.850899 16 17 18 19 20 16 C 0.000000 17 H 2.165017 0.000000 18 H 2.989812 3.053040 0.000000 19 H 3.942963 3.934388 2.543385 0.000000 20 H 3.494984 4.694468 2.868435 2.385425 0.000000 21 H 3.239312 4.442144 3.825272 2.684641 1.770596 22 H 3.011284 2.851630 3.083839 1.770693 3.058083 23 H 3.465662 2.380852 1.771224 2.450462 3.952740 24 H 2.173868 1.770239 2.370976 4.329184 4.515961 25 H 2.741870 3.330860 3.409699 5.613888 5.092942 26 H 3.804314 4.968260 3.391399 5.583459 4.370618 27 H 4.497414 6.359612 5.773204 7.363679 5.566456 28 H 4.189007 6.305708 5.369157 6.180251 4.007655 29 H 1.102522 2.294995 3.909866 4.382577 4.130874 30 H 2.237768 4.028162 4.826244 6.028313 4.924494 21 22 23 24 25 21 H 0.000000 22 H 2.375825 0.000000 23 H 4.327328 2.549654 0.000000 24 H 4.851993 3.847866 2.632409 0.000000 25 H 5.603766 5.238879 4.257346 1.759329 0.000000 26 H 5.487229 5.834765 4.962001 3.392886 2.363151 27 H 6.070468 7.130839 7.179895 5.222850 3.850897 28 H 4.376287 6.072463 6.788439 5.582538 4.861802 29 H 3.384511 3.053077 4.020059 2.942936 3.584478 30 H 4.677959 5.140297 5.598783 3.596045 2.946042 26 27 28 29 30 26 H 0.000000 27 H 3.083579 0.000000 28 H 3.826054 2.384938 0.000000 29 H 4.856967 5.125216 4.720798 0.000000 30 H 3.915230 3.025480 3.423459 2.399213 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): 1.7175263 0.7260546 0.6148920 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 420.7747618296 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\TS IRC.chk" B after Tr= 0.000052 -0.000028 -0.000093 Rot= 1.000000 -0.000004 -0.000032 -0.000027 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) = 0.108969342924E-01 A.U. after 11 cycles NFock= 10 Conv=0.63D-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=6.96D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.50D-04 Max=1.28D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.41D-04 Max=1.95D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.05D-05 Max=4.89D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.24D-06 Max=6.62D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.06D-06 Max=1.31D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 87 RMS=1.98D-07 Max=1.78D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 28 RMS=2.88D-08 Max=2.78D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.01D-09 Max=2.78D-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 0.000046292 0.000044354 0.000114152 2 6 -0.000003747 -0.000012426 0.000038366 3 6 -0.000032769 0.000015703 -0.000017467 4 6 -0.000075663 0.000006712 -0.000169837 5 6 -0.000051280 -0.000000820 -0.000093092 6 6 0.000006601 0.000098908 0.000016525 7 1 0.000011914 0.000002611 0.000020704 8 1 -0.000016236 -0.000000996 -0.000034290 9 1 -0.000005060 -0.000000655 -0.000014889 10 1 0.000004478 0.000011116 0.000004207 11 6 0.000050926 -0.000047363 -0.000063691 12 6 0.000147528 -0.000128059 -0.000075076 13 6 0.000015067 -0.000017230 -0.000049064 14 6 -0.000060505 0.000030591 0.000203520 15 6 -0.000036484 0.000026626 0.000090948 16 6 0.000006508 0.000026882 0.000026072 17 1 -0.000004822 0.000001004 -0.000010094 18 1 0.000032696 -0.000028580 -0.000010174 19 1 0.000003110 -0.000008836 -0.000012401 20 1 -0.000000205 -0.000042759 0.000008053 21 1 -0.000025643 0.000002999 0.000056809 22 1 -0.000020048 0.000016693 0.000000712 23 1 0.000006372 -0.000002023 -0.000031701 24 1 0.000007279 -0.000003694 -0.000004701 25 1 0.000003236 0.000018101 0.000007726 26 1 -0.000004807 0.000014938 -0.000008732 27 1 0.000001507 -0.000007125 0.000001646 28 1 -0.000002837 -0.000021434 -0.000007943 29 1 -0.000002255 0.000010782 0.000004478 30 1 -0.000001153 -0.000006022 0.000009232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000203520 RMS 0.000047583 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 = 0.000000023 at pt 19 Maximum DWI gradient std dev = 0.069276127 at pt 287 Point Number: 82 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17528 NET REACTION COORDINATE UP TO THIS POINT = 14.37954 # 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 -1.744584 -1.337329 0.143258 2 6 0 -0.844681 -0.709227 -0.916360 3 6 0 -0.560888 0.774867 -0.636129 4 6 0 -1.609361 1.754147 -0.306128 5 6 0 -2.851803 0.984842 0.198407 6 6 0 -2.460591 -0.271074 0.998140 7 1 0 -2.492483 -1.989741 -0.343326 8 1 0 -1.250019 2.460429 0.469353 9 1 0 -3.473564 1.649541 0.823712 10 1 0 -3.362001 -0.713974 1.458914 11 6 0 1.379085 -1.686345 0.267533 12 6 0 2.239707 -0.788351 1.180619 13 6 0 2.980377 0.321187 0.412078 14 6 0 1.998688 1.339589 -0.212776 15 6 0 0.773455 0.621201 -0.599840 16 6 0 0.726423 -0.892624 -0.860906 17 1 0 2.003126 -2.493307 -0.157829 18 1 0 1.589582 -0.322581 1.947365 19 1 0 3.679791 0.843720 1.088153 20 1 0 1.765107 2.146920 0.510061 21 1 0 2.465219 1.836758 -1.086406 22 1 0 3.596872 -0.133658 -0.386065 23 1 0 2.968867 -1.412034 1.728563 24 1 0 0.599918 -2.190679 0.878046 25 1 0 -1.146977 -1.998520 0.806613 26 1 0 -1.797896 0.027244 1.834293 27 1 0 -3.478099 0.690414 -0.664816 28 1 0 -1.872248 2.374237 -1.186015 29 1 0 1.138554 -1.192482 -1.838735 30 1 0 -1.241242 -0.902529 -1.927568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525493 0.000000 3 C 2.543610 1.536751 0.000000 4 C 3.126893 2.650535 1.472137 0.000000 5 C 2.573219 2.853264 2.447209 1.545978 0.000000 6 C 1.542851 2.543316 2.715456 2.554844 1.539462 7 H 1.105332 2.164102 3.385240 3.846815 3.044787 8 H 3.843683 3.482991 2.130285 1.108752 2.194648 9 H 3.517640 3.937343 3.373407 2.182369 1.104273 10 H 2.176135 3.461048 3.801589 3.504103 2.176040 11 C 3.145562 2.702128 3.261543 4.593134 5.004041 12 C 4.153560 3.730553 3.686130 4.846652 5.480185 13 C 5.014797 4.178225 3.720903 4.861573 5.873705 14 C 4.615705 3.574552 2.655102 3.632986 4.880797 15 C 3.275447 2.118628 1.343652 2.654740 3.729870 16 C 2.704068 1.582743 2.118542 3.573383 4.177406 17 H 3.933480 3.445041 4.181375 5.577896 5.982872 18 H 3.924433 3.778366 3.536008 4.429928 4.949152 19 H 5.922301 5.186576 4.578346 5.545091 6.593428 20 H 4.959079 4.123499 2.933690 3.493919 4.771102 21 H 5.413810 4.179282 3.238470 4.149441 5.535994 22 H 5.500923 4.509976 4.263205 5.538507 6.571001 23 H 4.973468 4.693900 4.778439 5.926621 6.478162 24 H 2.600924 2.738879 3.526281 4.673846 4.739221 25 H 1.111012 2.173084 3.180673 3.941384 3.489527 26 H 2.173592 3.002849 2.862186 2.756653 2.168832 27 H 2.787437 2.992852 2.918574 2.179992 1.106385 28 H 3.944488 3.261343 2.140099 1.108072 2.192389 29 H 3.501679 2.239984 2.864407 4.310748 4.981329 30 H 2.175022 1.103253 2.223590 3.134088 3.267391 6 7 8 9 10 6 C 0.000000 7 H 2.180450 0.000000 8 H 3.034174 4.691288 0.000000 9 H 2.178372 3.945741 2.393170 0.000000 10 H 1.104994 2.373123 3.939102 2.449924 0.000000 11 C 4.156908 3.931188 4.914128 5.914869 4.984254 12 C 4.732195 5.114623 4.820649 6.221910 5.609109 13 C 5.504396 5.988591 4.740874 6.602070 6.511005 14 C 4.893436 5.592146 3.503667 5.578165 5.979017 15 C 3.716012 4.189173 2.936049 4.595776 4.808654 16 C 3.741582 3.439900 4.113257 5.190418 4.704114 17 H 5.118530 4.527525 5.959514 6.936912 5.879155 18 H 4.160238 4.968898 4.241815 5.548631 4.990986 19 H 6.241408 6.940793 5.224911 7.203456 7.221545 20 H 4.892999 5.997275 3.031655 5.271569 5.947459 21 H 5.749078 6.306590 4.075825 6.241214 6.851378 22 H 6.215124 6.366091 5.563577 7.391511 7.222647 23 H 5.595920 5.869652 5.863496 7.190057 6.374942 24 H 3.614695 3.330926 5.022161 5.598527 4.267888 25 H 2.178609 1.769979 4.472873 4.326853 2.642327 26 H 1.107840 3.048394 2.843170 2.541847 1.771084 27 H 2.173754 2.873678 3.063271 1.770780 2.548728 28 H 3.480568 4.487663 1.770549 2.669906 4.330364 29 H 4.674473 4.007031 4.937237 6.036336 5.599862 30 H 3.231921 2.292915 4.129745 4.366448 4.000179 11 12 13 14 15 11 C 0.000000 12 C 1.542980 0.000000 13 C 2.572006 1.539586 0.000000 14 C 3.125840 2.554949 1.546382 0.000000 15 C 2.538482 2.703103 2.446322 1.472106 0.000000 16 C 1.526215 2.543368 2.859044 2.649812 1.536891 17 H 1.105237 2.180433 3.033347 3.833292 3.377517 18 H 2.173936 1.107928 2.169298 2.756154 2.836378 19 H 3.516802 2.178544 1.104219 2.182753 3.368328 20 H 3.860279 3.048067 2.195400 1.108529 2.131449 21 H 3.927479 3.475839 2.192668 1.108178 2.139251 22 H 2.785068 2.173711 1.106337 2.180522 2.930392 23 H 2.176525 1.104942 2.176539 3.504493 3.791483 24 H 1.110936 2.178756 3.491873 3.950852 3.181341 25 H 2.601739 3.615800 4.750973 4.698652 3.539648 26 H 3.935013 4.170698 4.994096 4.508524 3.590214 27 H 5.487303 6.187542 6.558044 5.533621 4.252613 28 H 5.401138 5.701850 5.506077 4.123328 3.227457 29 H 2.176722 3.239190 3.278668 3.129689 2.226567 30 H 3.506986 4.668069 4.979306 4.297063 2.853702 16 17 18 19 20 16 C 0.000000 17 H 2.164826 0.000000 18 H 2.992721 3.052034 0.000000 19 H 3.941587 3.936932 2.543124 0.000000 20 H 3.492455 4.694085 2.862706 2.387161 0.000000 21 H 3.244039 4.452556 3.825343 2.681421 1.770611 22 H 3.006822 2.856582 3.083796 1.770724 3.059320 23 H 3.464634 2.379134 1.771217 2.450299 3.949676 24 H 2.173684 1.770201 2.369107 4.328665 4.506422 25 H 2.741031 3.331382 3.405707 5.608501 5.074727 26 H 3.805580 4.976896 3.407370 5.588239 4.352196 27 H 4.496940 6.359005 5.790599 7.371011 5.567131 28 H 4.187024 6.306241 5.392139 6.191887 4.019789 29 H 1.102686 2.294575 3.910845 4.378434 4.130498 30 H 2.238208 4.023490 4.833737 6.029970 4.927404 21 22 23 24 25 21 H 0.000000 22 H 2.377742 0.000000 23 H 4.328090 2.549566 0.000000 24 H 4.853727 3.848511 2.634689 0.000000 25 H 5.598289 5.234911 4.258418 1.758883 0.000000 26 H 5.475306 5.836043 4.980435 3.403396 2.362953 27 H 6.067526 7.128254 7.191100 5.226025 3.850923 28 H 4.371776 6.069657 6.801986 5.586627 4.859793 29 H 3.391510 3.045437 4.015453 2.944049 3.587647 30 H 4.684987 5.135635 5.599277 3.594533 2.947173 26 27 28 29 30 26 H 0.000000 27 H 3.083573 0.000000 28 H 3.825724 2.384463 0.000000 29 H 4.858148 5.122193 4.713009 0.000000 30 H 3.914836 3.022505 3.418371 2.399040 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): 1.7194076 0.7253260 0.6140771 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 420.7297048906 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\TS IRC.chk" B after Tr= 0.000051 -0.000031 -0.000113 Rot= 1.000000 -0.000006 -0.000032 -0.000024 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) = 0.108738772986E-01 A.U. after 11 cycles NFock= 10 Conv=0.59D-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=6.94D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.50D-04 Max=1.28D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.40D-04 Max=1.95D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.05D-05 Max=4.90D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.24D-06 Max=6.64D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.06D-06 Max=1.31D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 87 RMS=1.98D-07 Max=1.78D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 28 RMS=2.88D-08 Max=2.79D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.01D-09 Max=2.78D-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 0.000025343 0.000030032 0.000075638 2 6 -0.000002137 -0.000006718 0.000030536 3 6 -0.000021486 0.000013957 -0.000003949 4 6 -0.000049416 0.000003901 -0.000110293 5 6 -0.000041633 -0.000002926 -0.000073298 6 6 -0.000011529 0.000064723 -0.000000266 7 1 0.000009588 0.000003103 0.000014786 8 1 -0.000011968 -0.000003267 -0.000024153 9 1 -0.000003902 -0.000001948 -0.000012121 10 1 0.000001054 0.000007265 0.000000890 11 6 0.000034055 -0.000027418 -0.000027401 12 6 0.000121401 -0.000087878 -0.000056267 13 6 0.000016061 -0.000008805 -0.000056047 14 6 -0.000031296 0.000021997 0.000145763 15 6 -0.000025362 0.000021997 0.000070999 16 6 0.000005765 0.000019534 0.000028200 17 1 -0.000006810 0.000002132 -0.000003995 18 1 0.000032272 -0.000023769 -0.000014012 19 1 0.000000854 -0.000007075 -0.000015303 20 1 0.000004966 -0.000041819 -0.000002866 21 1 -0.000023286 -0.000004645 0.000051976 22 1 -0.000021327 0.000015687 0.000005234 23 1 -0.000000654 0.000004283 -0.000029490 24 1 0.000005523 -0.000000107 -0.000001230 25 1 0.000000022 0.000014479 0.000003683 26 1 -0.000006393 0.000009315 -0.000007590 27 1 0.000002143 -0.000004449 0.000000979 28 1 -0.000000102 -0.000015520 -0.000002457 29 1 -0.000001589 0.000007569 0.000005121 30 1 -0.000000159 -0.000003632 0.000006934 ------------------------------------------------------------------- Cartesian Forces: Max 0.000145763 RMS 0.000034607 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 = 0.000000026 at pt 25 Maximum DWI gradient std dev = 0.100381637 at pt 287 Point Number: 83 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17511 NET REACTION COORDINATE UP TO THIS POINT = 14.55465 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001100 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.317664 -1.274675 -0.283652 2 6 0 -1.095210 -0.746405 -0.962364 3 6 0 -0.514130 0.458286 -0.556433 4 6 0 -1.253590 1.529746 0.177082 5 6 0 -2.709691 1.117673 0.455170 6 6 0 -2.795376 -0.362074 0.858815 7 1 0 -3.131654 -1.403769 -1.027206 8 1 0 -0.733160 1.752220 1.131108 9 1 0 -3.137517 1.755460 1.249019 10 1 0 -3.831253 -0.621612 1.141025 11 6 0 1.435836 -1.562627 0.498076 12 6 0 2.252442 -0.482099 1.286284 13 6 0 2.938472 0.601185 0.413972 14 6 0 1.989888 1.329449 -0.593738 15 6 0 0.860790 0.392474 -0.808550 16 6 0 1.225495 -0.987992 -0.867222 17 1 0 1.995504 -2.512101 0.444082 18 1 0 1.561808 0.021399 1.988110 19 1 0 3.407109 1.349193 1.075930 20 1 0 1.639195 2.291654 -0.180788 21 1 0 2.536609 1.564876 -1.524418 22 1 0 3.756539 0.126894 -0.159298 23 1 0 3.020034 -0.985507 1.897841 24 1 0 0.500145 -1.781101 1.041312 25 1 0 -2.106885 -2.291126 0.109651 26 1 0 -2.173684 -0.535870 1.758213 27 1 0 -3.324907 1.291068 -0.448690 28 1 0 -1.228264 2.469368 -0.410167 29 1 0 1.845721 -1.370116 -1.665131 30 1 0 -0.800881 -1.275020 -1.865513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494695 0.000000 3 C 2.516008 1.397753 0.000000 4 C 3.034684 2.550349 1.494279 0.000000 5 C 2.534339 2.844422 2.505718 1.538626 0.000000 6 C 1.538272 2.520906 2.807134 2.533939 1.536204 7 H 1.110008 2.140897 3.246584 3.685505 2.955193 8 H 3.697877 3.279760 2.137764 1.109282 2.183167 9 H 3.493273 3.914149 3.438674 2.179261 1.104538 10 H 2.178795 3.453368 3.879542 3.493118 2.180232 11 C 3.844838 3.034023 2.999741 4.110817 4.936725 12 C 4.896810 4.041416 3.454540 4.191671 5.279469 13 C 5.624277 4.469998 3.589229 4.300200 5.671879 14 C 5.043077 3.736694 2.651495 3.339825 4.819866 15 C 3.627324 2.268621 1.399393 2.595276 3.856325 16 C 3.602321 2.335185 2.283551 3.684486 4.654916 17 H 4.545794 3.827308 4.015283 5.192728 5.942580 18 H 4.678783 4.044077 3.312867 3.671702 4.668772 19 H 6.442528 5.368150 4.339866 4.750014 6.152575 20 H 5.327852 4.161445 2.852920 3.012769 4.549228 21 H 5.759038 4.341432 3.386524 4.154749 5.625160 22 H 6.235046 4.994700 4.301877 5.213687 6.570490 23 H 5.773522 5.017288 4.538537 5.248940 6.271716 24 H 3.154687 2.762331 2.931962 3.845021 4.364574 25 H 1.110084 2.135150 3.246506 3.915574 3.478889 26 H 2.176184 2.934105 3.016629 2.759224 2.172425 27 H 2.761306 3.063773 2.933531 2.176905 1.107031 28 H 3.901366 3.265550 2.139120 1.108329 2.184151 29 H 4.387639 3.087390 3.184520 4.626951 5.606831 30 H 2.191556 1.087080 2.190951 3.499121 3.841108 6 7 8 9 10 6 C 0.000000 7 H 2.180662 0.000000 8 H 2.965994 4.513464 0.000000 9 H 2.180200 3.893837 2.407248 0.000000 10 H 1.104555 2.408824 3.902993 2.478589 0.000000 11 C 4.413006 4.818059 4.011669 5.699928 5.388982 12 C 5.067308 5.932133 3.732303 5.836070 6.087028 13 C 5.831190 6.553111 3.914084 6.240777 6.917587 14 C 5.279197 5.821389 3.250972 5.465119 6.379790 15 C 4.088643 4.383368 2.855146 4.698700 5.181166 16 C 4.420224 4.379865 3.916429 5.571434 5.453255 17 H 5.267557 5.448013 5.109017 6.723683 6.165288 18 H 4.517457 5.757762 2.999512 5.063287 5.496919 19 H 6.437887 7.399824 4.160204 6.559507 7.502145 20 H 5.271476 6.093732 2.764078 5.014860 6.337200 21 H 6.150041 6.417888 4.216433 6.318542 7.241200 22 H 6.648551 7.109388 4.946133 7.222436 7.734706 23 H 5.940307 6.824523 4.708449 6.771211 6.902559 24 H 3.592688 4.196560 3.743456 5.077696 4.485016 25 H 2.180942 1.769179 4.390802 4.328420 2.612366 26 H 1.107079 3.070752 2.775559 2.537410 1.770821 27 H 2.173212 2.763002 3.070110 1.770026 2.538095 28 H 3.476093 4.359452 1.770581 2.628271 4.328499 29 H 5.378312 5.018202 4.921236 6.564614 6.376740 30 H 3.497634 2.480290 4.260106 4.933963 4.318492 11 12 13 14 15 11 C 0.000000 12 C 1.567054 0.000000 13 C 2.635730 1.550829 0.000000 14 C 3.140563 2.623952 1.563860 0.000000 15 C 2.420820 2.662687 2.419686 1.482878 0.000000 16 C 1.496158 2.438880 2.664813 2.455529 1.429034 17 H 1.103469 2.212742 3.253098 3.979273 3.360539 18 H 2.178350 1.105914 2.170085 2.925780 2.906962 19 H 3.563499 2.175117 1.103324 2.190135 3.309125 20 H 3.918889 3.197198 2.213492 1.104243 2.146365 21 H 3.883743 3.488682 2.201715 1.104760 2.166878 22 H 2.944874 2.173220 1.105813 2.180810 2.979500 23 H 2.191368 1.103005 2.173962 3.553616 3.726355 24 H 1.103791 2.194985 3.466162 3.816837 2.876888 25 H 3.637645 4.864234 5.823547 5.512429 4.105107 26 H 3.958638 4.451539 5.406849 5.132877 4.081437 27 H 5.630686 6.104186 6.360035 5.316913 4.296165 28 H 4.917248 4.868719 4.640151 3.419009 2.972599 29 H 2.210097 3.108833 3.066398 2.907975 2.193295 30 H 3.266830 4.459297 4.764342 4.023563 2.580477 16 17 18 19 20 16 C 0.000000 17 H 2.152985 0.000000 18 H 3.047113 2.998456 0.000000 19 H 3.741351 4.159501 2.449540 0.000000 20 H 3.376154 4.857312 3.140726 2.364972 0.000000 21 H 2.944157 4.559554 3.958587 2.750654 1.771694 22 H 2.854874 3.229490 3.072350 1.772542 3.028167 23 H 3.296354 2.343836 1.774382 2.505232 4.119126 24 H 2.190355 1.768373 2.296206 4.272046 4.402078 25 H 3.709069 4.121926 4.726065 6.677555 5.926157 26 H 4.318766 4.797349 3.783821 5.929942 5.127636 27 H 5.106412 6.600600 5.606250 6.902745 5.071021 28 H 4.264173 5.994786 4.419139 4.994993 2.882103 29 H 1.080443 2.403195 3.919578 4.164851 3.956575 30 H 2.277097 3.832019 4.702490 5.765913 4.638257 21 22 23 24 25 21 H 0.000000 22 H 2.327998 0.000000 23 H 4.295347 2.451876 0.000000 24 H 4.682491 3.960556 2.777850 0.000000 25 H 6.253077 6.348141 5.584583 2.815089 0.000000 26 H 6.113564 6.267667 5.215014 3.035443 2.408972 27 H 5.965697 7.182334 7.137737 5.127315 3.824583 28 H 4.029135 5.513473 5.942315 4.812555 4.868726 29 H 3.018494 2.856535 3.771168 3.050298 4.429583 30 H 4.395474 5.064248 5.370852 3.224659 2.576702 26 27 28 29 30 26 H 0.000000 27 H 3.087627 0.000000 28 H 3.824546 2.405366 0.000000 29 H 5.345173 5.941131 5.076018 0.000000 30 H 3.944911 3.868192 4.039942 2.655880 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): 1.7354429 0.6653404 0.5954144 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 416.5072221420 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\TS IRC.chk" B after Tr= 0.001505 0.012027 0.006255 Rot= 0.999985 0.001413 0.005225 0.000467 Ang= 0.62 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) = 0.902314105928E-01 A.U. after 18 cycles NFock= 17 Conv=0.84D-08 -V/T= 1.0021 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=8.92D-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=3.46D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.94D-04 Max=4.53D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=7.19D-05 Max=1.21D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.55D-05 Max=2.31D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=3.51D-06 Max=5.42D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=6.92D-07 Max=1.17D-05 NDo= 93 LinEq1: Iter= 7 NonCon= 82 RMS=1.34D-07 Max=2.14D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 25 RMS=2.72D-08 Max=3.51D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=4.54D-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 -0.001310982 0.000329732 -0.000189559 2 6 -0.001509486 0.000518293 -0.000051511 3 6 -0.000525313 -0.000857427 0.000173804 4 6 0.000213019 -0.000371152 0.000209055 5 6 -0.000003054 0.000132140 0.000177913 6 6 -0.000461563 0.000151846 0.000207124 7 1 -0.000129272 0.000009777 0.000020324 8 1 0.000026908 -0.000031448 0.000009695 9 1 0.000009987 0.000024292 0.000008797 10 1 -0.000035192 0.000041120 0.000050148 11 6 -0.000079858 -0.000197808 -0.000201664 12 6 -0.000011860 -0.000057154 0.000038091 13 6 -0.000134308 0.000190758 0.000052317 14 6 -0.000150927 0.000052251 -0.000362590 15 6 0.000456391 -0.000901689 -0.000532756 16 6 0.003254527 0.000797973 -0.000178765 17 1 -0.000059131 -0.000037592 0.000058504 18 1 -0.000004228 -0.000017761 0.000006845 19 1 -0.000035033 0.000025326 0.000005839 20 1 -0.000062935 -0.000020200 -0.000032177 21 1 0.000013963 0.000029169 -0.000003070 22 1 0.000003521 0.000028753 0.000014989 23 1 0.000007751 -0.000005927 -0.000012005 24 1 -0.000058828 0.000068702 -0.000114140 25 1 -0.000054900 0.000035490 -0.000040164 26 1 -0.000013327 -0.000012847 -0.000009262 27 1 0.000010770 0.000019689 0.000008558 28 1 0.000042365 -0.000046937 -0.000002991 29 1 0.000502727 0.000236235 0.000210333 30 1 0.000098267 -0.000133603 0.000478318 ------------------------------------------------------------------- Cartesian Forces: Max 0.003254527 RMS 0.000466253 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 = 0.000000736 at pt 26 Maximum DWI gradient std dev = 0.038302586 at pt 21 Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17541 NET REACTION COORDINATE UP TO THIS POINT = 0.17541 # 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 -2.324423 -1.272825 -0.284609 2 6 0 -1.103496 -0.742967 -0.961511 3 6 0 -0.516808 0.453282 -0.555772 4 6 0 -1.252465 1.527799 0.178239 5 6 0 -2.709668 1.118410 0.456102 6 6 0 -2.797829 -0.361249 0.859872 7 1 0 -3.139675 -1.402651 -1.026335 8 1 0 -0.731655 1.750334 1.131796 9 1 0 -3.136761 1.756988 1.249603 10 1 0 -3.833544 -0.618941 1.144115 11 6 0 1.435409 -1.563647 0.497183 12 6 0 2.252427 -0.482393 1.286449 13 6 0 2.937712 0.602230 0.414297 14 6 0 1.989098 1.329735 -0.595647 15 6 0 0.862920 0.388012 -0.811225 16 6 0 1.242422 -0.983799 -0.868068 17 1 0 1.992280 -2.514786 0.447384 18 1 0 1.561503 0.020161 1.988465 19 1 0 3.404744 1.350893 1.076440 20 1 0 1.635202 2.290528 -0.182622 21 1 0 2.537649 1.566771 -1.524653 22 1 0 3.756753 0.128829 -0.158322 23 1 0 3.020520 -0.985847 1.897081 24 1 0 0.496090 -1.777257 1.035365 25 1 0 -2.110687 -2.289500 0.107228 26 1 0 -2.174496 -0.536668 1.757808 27 1 0 -3.324268 1.292432 -0.448077 28 1 0 -1.225501 2.466499 -0.410413 29 1 0 1.879369 -1.357533 -1.656870 30 1 0 -0.789711 -1.290125 -1.847556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493187 0.000000 3 C 2.514050 1.392782 0.000000 4 C 3.034274 2.545113 1.494841 0.000000 5 C 2.532799 2.837982 2.504979 1.538912 0.000000 6 C 1.537830 2.516726 2.805453 2.534023 1.536291 7 H 1.109797 2.141358 3.247361 3.687831 2.956057 8 H 3.699000 3.276698 2.139249 1.109070 2.183673 9 H 3.491915 3.908065 3.438485 2.179661 1.104461 10 H 2.178593 3.449958 3.878147 3.493334 2.180561 11 C 3.851248 3.040945 2.997978 4.108945 4.937285 12 C 4.903117 4.047646 3.455130 4.189662 5.279624 13 C 5.629775 4.475909 3.591229 4.297672 5.671075 14 C 5.047428 3.740867 2.655056 3.338541 4.819672 15 C 3.632473 2.273431 1.404694 2.598654 3.860438 16 C 3.625788 2.360097 2.292950 3.691523 4.668161 17 H 4.551066 3.835121 4.013884 5.190693 5.942095 18 H 4.683919 4.048079 3.313625 3.669919 4.668746 19 H 6.446682 5.372311 4.341473 4.746330 6.150195 20 H 5.327900 4.160436 2.854095 3.008421 4.545297 21 H 5.765480 4.348558 3.392388 4.155277 5.626612 22 H 6.241898 5.002716 4.304249 5.211780 6.570494 23 H 5.780185 5.023748 4.538752 5.247021 6.272110 24 H 3.154691 2.759700 2.921127 3.836079 4.358590 25 H 1.110337 2.132698 3.240814 3.913229 3.477692 26 H 2.176206 2.929897 3.013401 2.758116 2.172586 27 H 2.758071 3.055862 2.932167 2.177163 1.107049 28 H 3.899488 3.258722 2.139257 1.108331 2.184250 29 H 4.422911 3.123891 3.198926 4.636933 5.626207 30 H 2.190535 1.087620 2.186927 3.501240 3.846312 6 7 8 9 10 6 C 0.000000 7 H 2.181549 0.000000 8 H 2.966782 4.516349 0.000000 9 H 2.180297 3.893999 2.407999 0.000000 10 H 1.104494 2.409670 3.903246 2.478240 0.000000 11 C 4.415610 4.824772 4.010158 5.700657 5.391926 12 C 5.069687 5.938907 3.730111 5.836054 6.089167 13 C 5.832946 6.559696 3.911163 6.239425 6.919090 14 C 5.281347 5.827156 3.250147 5.464606 6.381793 15 C 4.093292 4.390161 2.859006 4.703037 5.185951 16 C 4.438127 4.404913 3.920703 5.583340 5.472425 17 H 5.268112 5.453957 5.106807 6.722995 6.166027 18 H 4.519178 5.763201 2.997658 5.063217 5.497992 19 H 6.438186 7.404937 4.156009 6.556385 7.501842 20 H 5.269770 6.095152 2.760710 5.010745 6.335016 21 H 6.153905 6.426337 4.216487 6.319146 7.245120 22 H 6.651274 7.117556 4.943631 7.221751 7.737449 23 H 5.942988 6.831405 4.706502 6.771594 6.905055 24 H 3.589676 4.196394 3.736382 5.072907 4.483219 25 H 2.181007 1.769261 4.389957 4.328039 2.614220 26 H 1.107070 3.071311 2.775619 2.538717 1.770827 27 H 2.173138 2.762595 3.070394 1.770054 2.539249 28 H 3.475917 4.360476 1.770646 2.629063 4.328786 29 H 5.403957 5.058697 4.924727 6.580987 6.405343 30 H 3.496500 2.491867 4.257264 4.938212 4.320360 11 12 13 14 15 11 C 0.000000 12 C 1.568302 0.000000 13 C 2.637197 1.551345 0.000000 14 C 3.142056 2.625916 1.564967 0.000000 15 C 2.418399 2.662437 2.419206 1.483777 0.000000 16 C 1.495787 2.431761 2.652161 2.446258 1.424472 17 H 1.103290 2.214120 3.257411 3.983499 3.359432 18 H 2.179053 1.105786 2.170429 2.928389 2.908883 19 H 3.564880 2.175518 1.103200 2.190976 3.309274 20 H 3.918765 3.198160 2.214316 1.104063 2.147354 21 H 3.886165 3.490376 2.202253 1.104603 2.168680 22 H 2.946660 2.173466 1.105816 2.181292 2.977874 23 H 2.192292 1.102862 2.174280 3.555200 3.725272 24 H 1.103445 2.196460 3.465430 3.813486 2.869294 25 H 3.640566 4.867541 5.826038 5.513722 4.105480 26 H 3.959202 4.452277 5.407105 5.133978 4.084221 27 H 5.630740 6.103942 6.358653 5.315546 4.299115 28 H 4.913884 4.865315 4.635514 3.414702 2.973594 29 H 2.208966 3.093246 3.041463 2.891305 2.189797 30 H 3.244037 4.441736 4.752964 4.019045 2.573191 16 17 18 19 20 16 C 0.000000 17 H 2.153281 0.000000 18 H 3.044590 2.997742 0.000000 19 H 3.729281 4.163441 2.449526 0.000000 20 H 3.368283 4.859573 3.142232 2.366311 0.000000 21 H 2.934983 4.565683 3.960665 2.750299 1.771802 22 H 2.839638 3.235575 3.072398 1.772566 3.028946 23 H 3.287505 2.344473 1.774580 2.506279 4.120546 24 H 2.193090 1.768688 2.296566 4.271683 4.396356 25 H 3.728189 4.123202 4.728484 6.679207 5.923880 26 H 4.332491 4.795016 3.784303 5.929171 5.125633 27 H 5.119793 6.600185 5.605905 6.899795 5.065867 28 H 4.266691 5.991922 4.416625 4.989436 2.875148 29 H 1.080549 2.404135 3.909930 4.139242 3.942255 30 H 2.276575 3.808676 4.686162 5.754840 4.633927 21 22 23 24 25 21 H 0.000000 22 H 2.328251 0.000000 23 H 4.296194 2.451372 0.000000 24 H 4.680190 3.961058 2.782379 0.000000 25 H 6.256268 6.351825 5.588593 2.814092 0.000000 26 H 6.115826 6.268506 5.216258 3.031998 2.408507 27 H 5.966268 7.181838 7.137693 5.120422 3.822484 28 H 4.026455 5.509184 5.939017 4.802459 4.865289 29 H 3.000394 2.824799 3.751126 3.055775 4.461070 30 H 4.397436 5.053442 5.350957 3.194027 2.562208 26 27 28 29 30 26 H 0.000000 27 H 3.087639 0.000000 28 H 3.823714 2.405136 0.000000 29 H 5.363550 5.963332 5.081053 0.000000 30 H 3.934968 3.879706 4.045679 2.676731 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): 1.7372896 0.6641610 0.5947024 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 416.4617999306 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\TS IRC.chk" B after Tr= 0.000247 0.000039 0.000264 Rot= 1.000000 0.000050 0.000040 -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) = 0.898669193172E-01 A.U. after 15 cycles NFock= 14 Conv=0.51D-08 -V/T= 1.0021 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=8.94D-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=3.41D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.83D-04 Max=4.16D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=6.73D-05 Max=1.18D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.45D-05 Max=2.22D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=3.44D-06 Max=5.49D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=6.29D-07 Max=8.34D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 78 RMS=1.07D-07 Max=1.29D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 16 RMS=1.81D-08 Max=2.49D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=3.65D-09 Max=3.90D-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 -0.002386356 0.000629908 -0.000337336 2 6 -0.002703736 0.000899317 0.000125192 3 6 -0.000838120 -0.001593359 0.000239399 4 6 0.000403752 -0.000683003 0.000381707 5 6 0.000013613 0.000265627 0.000337507 6 6 -0.000875792 0.000296324 0.000374026 7 1 -0.000234418 0.000037897 0.000027416 8 1 0.000046678 -0.000060151 0.000017788 9 1 0.000024680 0.000045211 0.000018531 10 1 -0.000066948 0.000080153 0.000089502 11 6 -0.000091635 -0.000348528 -0.000360275 12 6 -0.000011882 -0.000108616 0.000057037 13 6 -0.000266941 0.000381234 0.000117994 14 6 -0.000280542 0.000104402 -0.000642918 15 6 0.000717789 -0.001534733 -0.000934437 16 6 0.005805342 0.001389660 -0.000305681 17 1 -0.000100213 -0.000072129 0.000100600 18 1 -0.000008877 -0.000036329 0.000011114 19 1 -0.000070564 0.000049768 0.000016300 20 1 -0.000115829 -0.000034663 -0.000055137 21 1 0.000024444 0.000054738 -0.000006091 22 1 0.000008506 0.000060490 0.000031085 23 1 0.000014807 -0.000009457 -0.000022213 24 1 -0.000111038 0.000119724 -0.000197533 25 1 -0.000118694 0.000050277 -0.000071297 26 1 -0.000027358 -0.000024086 -0.000013495 27 1 0.000019203 0.000042060 0.000019492 28 1 0.000080731 -0.000084592 -0.000004820 29 1 0.000920731 0.000405737 0.000322575 30 1 0.000228667 -0.000322879 0.000663969 ------------------------------------------------------------------- Cartesian Forces: Max 0.005805342 RMS 0.000830243 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 = 0.000001328 at pt 28 Maximum DWI gradient std dev = 0.023324869 at pt 24 Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17535 NET REACTION COORDINATE UP TO THIS POINT = 0.35076 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.331497 -1.270910 -0.285588 2 6 0 -1.111478 -0.740085 -0.960593 3 6 0 -0.519309 0.448333 -0.555193 4 6 0 -1.251243 1.525755 0.179368 5 6 0 -2.709589 1.119228 0.457120 6 6 0 -2.800469 -0.360327 0.860969 7 1 0 -3.147947 -1.400942 -1.025621 8 1 0 -0.729991 1.748174 1.132477 9 1 0 -3.135783 1.758656 1.250313 10 1 0 -3.836041 -0.616018 1.147281 11 6 0 1.435205 -1.564682 0.496152 12 6 0 2.252423 -0.482710 1.286604 13 6 0 2.936884 0.603418 0.414692 14 6 0 1.988243 1.330057 -0.597530 15 6 0 0.864994 0.383578 -0.813966 16 6 0 1.259391 -0.979641 -0.868881 17 1 0 1.989028 -2.517579 0.450827 18 1 0 1.561147 0.018780 1.988834 19 1 0 3.402120 1.352765 1.077121 20 1 0 1.631053 2.289416 -0.184486 21 1 0 2.538560 1.568738 -1.524883 22 1 0 3.757076 0.131090 -0.157167 23 1 0 3.021072 -0.986155 1.896290 24 1 0 0.491981 -1.773217 1.028853 25 1 0 -2.115384 -2.287932 0.104724 26 1 0 -2.175495 -0.537531 1.757401 27 1 0 -3.323597 1.294010 -0.447338 28 1 0 -1.222611 2.463615 -0.410544 29 1 0 1.913277 -1.344462 -1.648123 30 1 0 -0.779842 -1.304468 -1.829873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491929 0.000000 3 C 2.512471 1.388291 0.000000 4 C 3.033886 2.540291 1.495374 0.000000 5 C 2.531270 2.832122 2.504436 1.539215 0.000000 6 C 1.537429 2.512965 2.804128 2.534163 1.536371 7 H 1.109570 2.142000 3.248208 3.689856 2.956677 8 H 3.700081 3.273822 2.140608 1.108869 2.184145 9 H 3.490578 3.902515 3.438420 2.180059 1.104384 10 H 2.178451 3.446994 3.877109 3.493598 2.180894 11 C 3.858169 3.047566 2.996278 4.107085 4.938037 12 C 4.909722 4.053636 3.455656 4.187551 5.279755 13 C 5.635542 4.481701 3.593049 4.294937 5.670142 14 C 5.051979 3.745073 2.658392 3.337085 4.819373 15 C 3.637866 2.278280 1.409770 2.601872 3.864516 16 C 3.649595 2.384705 2.302452 3.698529 4.681488 17 H 4.556691 3.842490 4.012539 5.188602 5.941667 18 H 4.689241 4.051903 3.314346 3.668062 4.668652 19 H 6.450970 5.376325 4.342816 4.742328 6.147513 20 H 5.328034 4.159531 2.855007 3.003864 4.541164 21 H 5.772080 4.355671 3.397966 4.155590 5.627918 22 H 6.249225 5.010714 4.306569 5.209760 6.570503 23 H 5.787199 5.029940 4.538923 5.245015 6.272504 24 H 3.154695 2.756145 2.909845 3.826704 4.352374 25 H 1.110578 2.130389 3.235752 3.911077 3.476493 26 H 2.176232 2.925859 3.010477 2.757096 2.172749 27 H 2.754857 3.048679 2.931012 2.177411 1.107068 28 H 3.897681 3.252476 2.139373 1.108331 2.184336 29 H 4.458702 3.160239 3.213423 4.646725 5.645591 30 H 2.189424 1.088190 2.182888 3.502774 3.850787 6 7 8 9 10 6 C 0.000000 7 H 2.182394 0.000000 8 H 2.967554 4.518942 0.000000 9 H 2.180393 3.893981 2.408699 0.000000 10 H 1.104429 2.410619 3.903483 2.477914 0.000000 11 C 4.418653 4.831965 4.008490 5.701514 5.395365 12 C 5.072264 5.945883 3.727652 5.835906 6.091517 13 C 5.834825 6.566363 3.907896 6.237797 6.920710 14 C 5.283595 5.832843 3.249083 5.463868 6.383875 15 C 4.098100 4.396931 2.862646 4.707261 5.190898 16 C 4.456275 4.430201 3.924799 5.595248 5.491863 17 H 5.268893 5.460337 5.104347 6.722280 6.167043 18 H 4.521006 5.768718 2.995574 5.062977 5.499166 19 H 6.438440 7.409980 4.151355 6.552779 7.501467 20 H 5.268064 6.096318 2.757148 5.006304 6.332794 21 H 6.157825 6.434642 4.216300 6.319489 7.249080 22 H 6.654283 7.126055 4.940841 7.220905 7.740490 23 H 5.945914 6.838596 4.704299 6.771863 6.907823 24 H 3.586735 4.196251 3.728826 5.067922 4.481619 25 H 2.181035 1.769355 4.389277 4.327640 2.615891 26 H 1.107061 3.071864 2.775692 2.540033 1.770825 27 H 2.173052 2.761889 3.070648 1.770082 2.540396 28 H 3.475777 4.361197 1.770719 2.629761 4.329086 29 H 5.429868 5.099675 4.927779 6.597217 6.434250 30 H 3.494991 2.502808 4.254013 4.941734 4.321778 11 12 13 14 15 11 C 0.000000 12 C 1.569497 0.000000 13 C 2.638623 1.551900 0.000000 14 C 3.143486 2.627904 1.566052 0.000000 15 C 2.416043 2.662294 2.418813 1.484707 0.000000 16 C 1.495493 2.424700 2.639625 2.437122 1.420187 17 H 1.103081 2.215534 3.261956 3.987901 3.358551 18 H 2.179750 1.105659 2.170801 2.931064 2.910909 19 H 3.566199 2.175926 1.103076 2.191808 3.309462 20 H 3.918634 3.199202 2.215129 1.103883 2.148327 21 H 3.888482 3.492102 2.202829 1.104446 2.170445 22 H 2.948483 2.173754 1.105817 2.181791 2.976453 23 H 2.193183 1.102721 2.174618 3.556784 3.724289 24 H 1.103145 2.197954 3.464555 3.809755 2.861273 25 H 3.644583 4.871694 5.829356 5.515683 4.106533 26 H 3.960169 4.453214 5.407500 5.135202 4.087168 27 H 5.631029 6.103711 6.357172 5.314085 4.302046 28 H 4.910525 4.861790 4.630631 3.410205 2.974457 29 H 2.207933 3.077379 3.016159 2.874443 2.186513 30 H 3.222505 4.425194 4.742589 4.015182 2.566525 16 17 18 19 20 16 C 0.000000 17 H 2.153892 0.000000 18 H 3.042110 2.996942 0.000000 19 H 3.717301 4.167569 2.449473 0.000000 20 H 3.360545 4.861992 3.143882 2.367625 0.000000 21 H 2.925893 4.572024 3.962816 2.750055 1.771893 22 H 2.824657 3.242082 3.072464 1.772555 3.029701 23 H 3.278679 2.345152 1.774778 2.507345 4.122032 24 H 2.195467 1.768994 2.296940 4.271183 4.390292 25 H 3.748151 4.125375 4.731561 6.681548 5.922124 26 H 4.346408 4.792805 3.784910 5.928389 5.123706 27 H 5.133319 6.599916 5.605522 6.896572 5.060483 28 H 4.269240 5.989063 4.414016 4.983500 2.867899 29 H 1.080685 2.405729 3.899985 4.113228 3.927716 30 H 2.277606 3.786802 4.670518 5.744589 4.629871 21 22 23 24 25 21 H 0.000000 22 H 2.328575 0.000000 23 H 4.297060 2.450842 0.000000 24 H 4.677469 3.961549 2.787152 0.000000 25 H 6.260089 6.356574 5.593524 2.813769 0.000000 26 H 6.118176 6.269611 5.217745 3.028717 2.408082 27 H 5.966697 7.181400 7.137686 5.113282 3.820322 28 H 4.023550 5.504739 5.935590 4.791913 4.862072 29 H 2.982097 2.792812 3.730746 3.061065 4.493630 30 H 4.400014 5.044045 5.332219 3.163791 2.548242 26 27 28 29 30 26 H 0.000000 27 H 3.087645 0.000000 28 H 3.822938 2.404886 0.000000 29 H 5.382080 5.985672 5.085945 0.000000 30 H 3.924866 3.890267 4.050801 2.699541 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): 1.7390781 0.6629558 0.5939614 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 416.4115139595 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\TS IRC.chk" B after Tr= 0.000221 0.000067 0.000267 Rot= 1.000000 0.000044 0.000040 -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) = 0.893275945554E-01 A.U. after 15 cycles NFock= 14 Conv=0.41D-08 -V/T= 1.0021 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=8.94D-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=3.34D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.71D-04 Max=4.16D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=6.31D-05 Max=1.16D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.36D-05 Max=2.10D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=3.41D-06 Max=5.53D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=5.93D-07 Max=8.13D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 72 RMS=1.04D-07 Max=1.07D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 11 RMS=1.58D-08 Max=2.43D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=3.27D-09 Max=4.12D-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 -0.003287247 0.000872351 -0.000453615 2 6 -0.003462707 0.000997284 0.000289830 3 6 -0.001017133 -0.002132384 0.000265120 4 6 0.000577961 -0.000949306 0.000495881 5 6 0.000047615 0.000390321 0.000480364 6 6 -0.001239631 0.000441692 0.000509994 7 1 -0.000318513 0.000077331 0.000025881 8 1 0.000067805 -0.000089937 0.000024050 9 1 0.000041173 0.000066088 0.000028494 10 1 -0.000096682 0.000116205 0.000121830 11 6 -0.000019387 -0.000468897 -0.000527017 12 6 -0.000004801 -0.000153183 0.000070872 13 6 -0.000390287 0.000578155 0.000195241 14 6 -0.000404733 0.000157824 -0.000836321 15 6 0.000902164 -0.001995806 -0.001263308 16 6 0.007680596 0.001819035 -0.000386006 17 1 -0.000130010 -0.000100678 0.000135319 18 1 -0.000013984 -0.000054745 0.000014973 19 1 -0.000104726 0.000073625 0.000028847 20 1 -0.000160282 -0.000044458 -0.000073239 21 1 0.000028968 0.000075935 -0.000007318 22 1 0.000014962 0.000093638 0.000048674 23 1 0.000022676 -0.000010879 -0.000030610 24 1 -0.000146711 0.000161467 -0.000274600 25 1 -0.000197805 0.000061070 -0.000097728 26 1 -0.000042460 -0.000033892 -0.000017616 27 1 0.000026989 0.000063612 0.000030064 28 1 0.000112348 -0.000111232 -0.000001254 29 1 0.001234492 0.000538305 0.000416548 30 1 0.000279347 -0.000438543 0.000786651 ------------------------------------------------------------------- Cartesian Forces: Max 0.007680596 RMS 0.001097999 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 = 0.000001219 at pt 19 Maximum DWI gradient std dev = 0.013674630 at pt 24 Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17536 NET REACTION COORDINATE UP TO THIS POINT = 0.52612 # 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 -2.338925 -1.268907 -0.286595 2 6 0 -1.119126 -0.737817 -0.959568 3 6 0 -0.521594 0.443403 -0.554700 4 6 0 -1.249902 1.523587 0.180467 5 6 0 -2.709437 1.120141 0.458221 6 6 0 -2.803310 -0.359283 0.862109 7 1 0 -3.156478 -1.398471 -1.025141 8 1 0 -0.728131 1.745683 1.133155 9 1 0 -3.134558 1.760505 1.251131 10 1 0 -3.838757 -0.612802 1.150547 11 6 0 1.435271 -1.565733 0.494965 12 6 0 2.252441 -0.483050 1.286753 13 6 0 2.935965 0.604791 0.415182 14 6 0 1.987298 1.330428 -0.599373 15 6 0 0.867000 0.379183 -0.816794 16 6 0 1.276373 -0.975539 -0.869664 17 1 0 1.985809 -2.520473 0.454380 18 1 0 1.560733 0.017219 1.989228 19 1 0 3.399172 1.354860 1.078011 20 1 0 1.626701 2.288327 -0.186380 21 1 0 2.539331 1.570799 -1.525083 22 1 0 3.757516 0.133754 -0.155789 23 1 0 3.021717 -0.986415 1.895464 24 1 0 0.487899 -1.769030 1.021771 25 1 0 -2.121225 -2.286451 0.102094 26 1 0 -2.176684 -0.538454 1.756983 27 1 0 -3.322869 1.295815 -0.446481 28 1 0 -1.219552 2.460711 -0.410526 29 1 0 1.947299 -1.330991 -1.638929 30 1 0 -0.771460 -1.317988 -1.812721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490926 0.000000 3 C 2.511290 1.384285 0.000000 4 C 3.033503 2.535889 1.495894 0.000000 5 C 2.529740 2.826876 2.504124 1.539531 0.000000 6 C 1.537072 2.509636 2.803191 2.534346 1.536435 7 H 1.109337 2.142795 3.249066 3.691469 2.956960 8 H 3.701095 3.271107 2.141833 1.108687 2.184585 9 H 3.489265 3.897534 3.438512 2.180454 1.104310 10 H 2.178382 3.444505 3.876469 3.493906 2.181232 11 C 3.865682 3.053859 2.994620 4.105236 4.939015 12 C 4.916670 4.059351 3.456087 4.185316 5.279860 13 C 5.641605 4.487349 3.594640 4.291941 5.669039 14 C 5.056735 3.749299 2.661456 3.335405 4.818925 15 C 3.643524 2.283149 1.414571 2.604892 3.868537 16 C 3.673747 2.408944 2.311987 3.705465 4.694873 17 H 4.562761 3.849381 4.011219 5.186451 5.941331 18 H 4.694765 4.055505 3.315010 3.666119 4.668487 19 H 6.455390 5.380153 4.343836 4.737926 6.144456 20 H 5.328241 4.158718 2.855622 2.999041 4.536767 21 H 5.778854 4.362776 3.403222 4.155649 5.629045 22 H 6.257089 5.018698 4.308804 5.207585 6.570498 23 H 5.794624 5.035831 4.539024 5.242905 6.272908 24 H 3.154818 2.751660 2.898137 3.816945 4.346016 25 H 1.110796 2.128285 3.231455 3.909185 3.475297 26 H 2.176257 2.921956 3.007864 2.756145 2.172912 27 H 2.751637 3.042269 2.930095 2.177645 1.107089 28 H 3.895947 3.246862 2.139500 1.108330 2.184400 29 H 4.494927 3.196301 3.227918 4.656276 5.664916 30 H 2.188245 1.088733 2.178887 3.503748 3.854530 6 7 8 9 10 6 C 0.000000 7 H 2.183197 0.000000 8 H 2.968285 4.521152 0.000000 9 H 2.180496 3.893716 2.409363 0.000000 10 H 1.104364 2.411721 3.903684 2.477620 0.000000 11 C 4.422204 4.839717 4.006628 5.702542 5.399374 12 C 5.075063 5.953088 3.724870 5.835629 6.094103 13 C 5.836820 6.573086 3.904193 6.235843 6.922439 14 C 5.285922 5.838373 3.247714 5.462851 6.386022 15 C 4.103075 4.403617 2.866019 4.711351 5.196019 16 C 4.474665 4.455695 3.928660 5.607140 5.511569 17 H 5.269976 5.467265 5.101597 6.721588 6.168422 18 H 4.522944 5.774312 2.993217 5.062568 5.500437 19 H 6.438609 7.414893 4.146132 6.548599 7.500972 20 H 5.266324 6.097114 2.753338 5.001462 6.330494 21 H 6.161794 6.442728 4.215818 6.319523 7.253076 22 H 6.657600 7.134900 4.937684 7.219863 7.743851 23 H 5.949123 6.846154 4.701791 6.772035 6.910904 24 H 3.583983 4.196266 3.720798 5.062847 4.480335 25 H 2.181017 1.769439 4.388838 4.327237 2.617302 26 H 1.107051 3.072432 2.775743 2.541382 1.770814 27 H 2.172947 2.760744 3.070880 1.770109 2.541546 28 H 3.475666 4.361504 1.770795 2.630331 4.329396 29 H 5.455977 5.140995 4.930345 6.613249 6.463390 30 H 3.493171 2.512981 4.250429 4.944547 4.322795 11 12 13 14 15 11 C 0.000000 12 C 1.570636 0.000000 13 C 2.640005 1.552495 0.000000 14 C 3.144846 2.629919 1.567112 0.000000 15 C 2.413782 2.662293 2.418529 1.485666 0.000000 16 C 1.495256 2.417724 2.627264 2.428158 1.416211 17 H 1.102845 2.216986 3.266743 3.992472 3.357919 18 H 2.180435 1.105531 2.171204 2.933825 2.913081 19 H 3.567453 2.176346 1.102953 2.192625 3.309702 20 H 3.918502 3.200345 2.215930 1.103705 2.149278 21 H 3.890678 3.493855 2.203433 1.104291 2.172167 22 H 2.950349 2.174080 1.105817 2.182308 2.975272 23 H 2.194042 1.102583 2.174977 3.558370 3.723440 24 H 1.102890 2.199447 3.463525 3.805645 2.852868 25 H 3.649992 4.876948 5.833736 5.518498 4.108460 26 H 3.961591 4.454361 5.408014 5.136523 4.090280 27 H 5.631578 6.103487 6.355548 5.312480 4.304921 28 H 4.907163 4.858109 4.625425 3.405450 2.975149 29 H 2.206985 3.061329 2.990667 2.857521 2.183494 30 H 3.202570 4.409970 4.733459 4.012114 2.560627 16 17 18 19 20 16 C 0.000000 17 H 2.154812 0.000000 18 H 3.039686 2.996051 0.000000 19 H 3.705465 4.171896 2.449380 0.000000 20 H 3.352973 4.864575 3.145721 2.368903 0.000000 21 H 2.916928 4.578554 3.965053 2.749919 1.771967 22 H 2.810021 3.249026 3.072545 1.772505 3.030429 23 H 3.269904 2.345881 1.774978 2.508440 4.123601 24 H 2.197463 1.769275 2.297309 4.270523 4.383907 25 H 3.769148 4.128753 4.735502 6.684785 5.921044 26 H 4.360495 4.790774 3.785630 5.927547 5.121825 27 H 5.146957 6.599823 5.605092 6.892997 5.054797 28 H 4.271798 5.986200 4.411288 4.977074 2.860264 29 H 1.080859 2.407965 3.889811 4.086991 3.913074 30 H 2.280405 3.766729 4.655826 5.735383 4.626193 21 22 23 24 25 21 H 0.000000 22 H 2.328957 0.000000 23 H 4.297927 2.450268 0.000000 24 H 4.674322 3.962023 2.792143 0.000000 25 H 6.264731 6.362664 5.599654 2.814437 0.000000 26 H 6.120596 6.270987 5.219504 3.025699 2.407742 27 H 5.966941 7.180999 7.137721 5.105976 3.818050 28 H 4.020371 5.500075 5.932001 4.780959 4.859150 29 H 2.963755 2.760809 3.710127 3.066113 4.527356 30 H 4.403312 5.036328 5.314957 3.134289 2.535016 26 27 28 29 30 26 H 0.000000 27 H 3.087643 0.000000 28 H 3.822197 2.404625 0.000000 29 H 5.400700 6.008053 5.090670 0.000000 30 H 3.914730 3.899778 4.055305 2.724338 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): 1.7407975 0.6617255 0.5931923 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 416.3559490843 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\TS IRC.chk" B after Tr= 0.000190 0.000097 0.000267 Rot= 1.000000 0.000036 0.000040 -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) = 0.886642608236E-01 A.U. after 15 cycles NFock= 14 Conv=0.35D-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=8.94D-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=3.28D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.61D-04 Max=4.22D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.96D-05 Max=1.14D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.36D-05 Max=2.04D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=3.39D-06 Max=5.75D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=5.79D-07 Max=7.75D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 72 RMS=1.17D-07 Max=1.70D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 20 RMS=2.20D-08 Max=3.22D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=3.69D-09 Max=3.36D-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 -0.004008692 0.001069814 -0.000541703 2 6 -0.003872801 0.000873637 0.000449948 3 6 -0.001068972 -0.002509317 0.000249141 4 6 0.000739916 -0.001175675 0.000562248 5 6 0.000099745 0.000507862 0.000603132 6 6 -0.001551387 0.000583083 0.000614204 7 1 -0.000382082 0.000127199 0.000017339 8 1 0.000087719 -0.000119692 0.000028210 9 1 0.000060051 0.000085379 0.000038297 10 1 -0.000122889 0.000149175 0.000145865 11 6 0.000125833 -0.000554197 -0.000691667 12 6 0.000010715 -0.000188364 0.000077901 13 6 -0.000506210 0.000778744 0.000284479 14 6 -0.000522801 0.000211301 -0.000949141 15 6 0.001008000 -0.002294936 -0.001513273 16 6 0.008939152 0.002088475 -0.000432419 17 1 -0.000147359 -0.000121619 0.000160247 18 1 -0.000019069 -0.000072550 0.000018330 19 1 -0.000137805 0.000096625 0.000043798 20 1 -0.000196062 -0.000050229 -0.000085924 21 1 0.000027903 0.000092785 -0.000007011 22 1 0.000022710 0.000128527 0.000067442 23 1 0.000030969 -0.000010180 -0.000037235 24 1 -0.000167401 0.000192123 -0.000340882 25 1 -0.000284989 0.000065490 -0.000119519 26 1 -0.000058359 -0.000042094 -0.000020643 27 1 0.000034101 0.000085039 0.000040657 28 1 0.000139165 -0.000130260 0.000005128 29 1 0.001442567 0.000635885 0.000489063 30 1 0.000278329 -0.000502031 0.000843990 ------------------------------------------------------------------- Cartesian Forces: Max 0.008939152 RMS 0.001280391 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 = 0.000001061 at pt 19 Maximum DWI gradient std dev = 0.009865033 at pt 24 Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17536 NET REACTION COORDINATE UP TO THIS POINT = 0.70148 # 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 -2.346718 -1.266798 -0.287634 2 6 0 -1.126421 -0.736205 -0.958411 3 6 0 -0.523635 0.438454 -0.554313 4 6 0 -1.248417 1.521268 0.181529 5 6 0 -2.709191 1.121164 0.459408 6 6 0 -2.806366 -0.358099 0.863288 7 1 0 -3.165266 -1.395100 -1.024951 8 1 0 -0.726047 1.742815 1.133826 9 1 0 -3.133034 1.762556 1.252073 10 1 0 -3.841715 -0.609253 1.153893 11 6 0 1.435652 -1.566797 0.493608 12 6 0 2.252494 -0.483408 1.286895 13 6 0 2.934941 0.606385 0.415793 14 6 0 1.986244 1.330855 -0.601157 15 6 0 0.868929 0.374839 -0.819709 16 6 0 1.293315 -0.971515 -0.870422 17 1 0 1.982702 -2.523438 0.457989 18 1 0 1.560255 0.015452 1.989651 19 1 0 3.395838 1.357227 1.079156 20 1 0 1.622122 2.287273 -0.188293 21 1 0 2.539943 1.572959 -1.525237 22 1 0 3.758092 0.136901 -0.154145 23 1 0 3.022478 -0.986612 1.894599 24 1 0 0.483932 -1.764752 1.014137 25 1 0 -2.128370 -2.285076 0.099310 26 1 0 -2.178094 -0.539439 1.756558 27 1 0 -3.322072 1.297889 -0.445491 28 1 0 -1.216281 2.457767 -0.410355 29 1 0 1.981197 -1.317205 -1.629379 30 1 0 -0.764584 -1.330735 -1.796281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490166 0.000000 3 C 2.510504 1.380749 0.000000 4 C 3.033099 2.531902 1.496415 0.000000 5 C 2.528205 2.822267 2.504072 1.539857 0.000000 6 C 1.536761 2.506745 2.802668 2.534565 1.536483 7 H 1.109107 2.143702 3.249866 3.692574 2.956841 8 H 3.702012 3.268531 2.142928 1.108523 2.184983 9 H 3.487976 3.893141 3.438785 2.180841 1.104240 10 H 2.178390 3.442494 3.876249 3.494253 2.181573 11 C 3.873844 3.059814 2.992988 4.103385 4.940246 12 C 4.923981 4.064771 3.456410 4.182934 5.279933 13 C 5.647968 4.492843 3.595978 4.288633 5.667726 14 C 5.061685 3.753538 2.664220 3.333450 4.818285 15 C 3.649447 2.288029 1.419055 2.607667 3.872477 16 C 3.698198 2.432742 2.321474 3.712273 4.708269 17 H 4.569352 3.855780 4.009898 5.184227 5.941126 18 H 4.700493 4.058853 3.315612 3.664073 4.668234 19 H 6.459920 5.383768 4.344495 4.733049 6.140943 20 H 5.328506 4.158003 2.855937 2.993915 4.532063 21 H 5.785787 4.369868 3.408124 4.155405 5.629950 22 H 6.265533 5.026691 4.310947 5.205217 6.570462 23 H 5.802492 5.041402 4.539042 5.240670 6.273318 24 H 3.155178 2.746287 2.886060 3.806862 4.339616 25 H 1.110987 2.126424 3.228004 3.907599 3.474118 26 H 2.176283 2.918183 3.005600 2.755273 2.173076 27 H 2.748427 3.036694 2.929457 2.177865 1.107112 28 H 3.894269 3.241897 2.139651 1.108327 2.184439 29 H 4.531409 3.231880 3.242266 4.665482 5.684049 30 H 2.187065 1.089228 2.174987 3.504247 3.857647 6 7 8 9 10 6 C 0.000000 7 H 2.183948 0.000000 8 H 2.968966 4.522899 0.000000 9 H 2.180606 3.893157 2.409971 0.000000 10 H 1.104299 2.412986 3.903846 2.477366 0.000000 11 C 4.426323 4.848087 4.004542 5.703750 5.404023 12 C 5.078111 5.960531 3.721720 5.835193 6.096958 13 C 5.838929 6.579833 3.899984 6.233491 6.924278 14 C 5.288315 5.843670 3.245982 5.461487 6.388217 15 C 4.108220 4.410163 2.869077 4.715267 5.201318 16 C 4.493263 4.481322 3.932228 5.618958 5.531511 17 H 5.271446 5.474837 5.098528 6.720943 6.170269 18 H 4.524999 5.779968 2.990551 5.061952 5.501820 19 H 6.438655 7.419612 4.140241 6.543727 7.500320 20 H 5.264534 6.097454 2.749241 4.996147 6.328099 21 H 6.165797 6.450508 4.214992 6.319182 7.257089 22 H 6.661255 7.144104 4.934099 7.218575 7.747566 23 H 5.952651 6.854109 4.698934 6.772082 6.914346 24 H 3.581549 4.196566 3.712331 5.057763 4.479501 25 H 2.180959 1.769512 4.388694 4.326839 2.618412 26 H 1.107041 3.073021 2.775773 2.542753 1.770794 27 H 2.172821 2.759085 3.071082 1.770134 2.542686 28 H 3.475577 4.361290 1.770870 2.630765 4.329709 29 H 5.482156 5.182420 4.932362 6.628956 6.492619 30 H 3.491161 2.522373 4.246613 4.946763 4.323517 11 12 13 14 15 11 C 0.000000 12 C 1.571708 0.000000 13 C 2.641334 1.553126 0.000000 14 C 3.146117 2.631953 1.568142 0.000000 15 C 2.411624 2.662446 2.418364 1.486649 0.000000 16 C 1.495058 2.410868 2.615158 2.419414 1.412567 17 H 1.102585 2.218467 3.271747 3.997171 3.357531 18 H 2.181097 1.105406 2.171634 2.936671 2.915407 19 H 3.568629 2.176770 1.102833 2.193423 3.309991 20 H 3.918370 3.201597 2.216709 1.103530 2.150207 21 H 3.892719 3.495620 2.204061 1.104138 2.173832 22 H 2.952270 2.174444 1.105813 2.182841 2.974367 23 H 2.194859 1.102449 2.175355 3.559948 3.722740 24 H 1.102681 2.200920 3.462333 3.801171 2.844128 25 H 3.657000 4.883475 5.839334 5.522287 4.111392 26 H 3.963543 4.455764 5.408668 5.137950 4.093581 27 H 5.632431 6.103274 6.353754 5.310700 4.307731 28 H 4.903776 4.854231 4.619824 3.400368 2.975610 29 H 2.206126 3.045238 2.965224 2.840685 2.180762 30 H 3.184393 4.396213 4.725694 4.009917 2.555590 16 17 18 19 20 16 C 0.000000 17 H 2.156014 0.000000 18 H 3.037331 2.995065 0.000000 19 H 3.693846 4.176405 2.449230 0.000000 20 H 3.345611 4.867303 3.147768 2.370123 0.000000 21 H 2.908128 4.585212 3.967374 2.749902 1.772022 22 H 2.795848 3.256397 3.072637 1.772415 3.031112 23 H 3.261223 2.346661 1.775179 2.509566 4.125259 24 H 2.199065 1.769524 2.297656 4.269681 4.377239 25 H 3.791273 4.133568 4.740440 6.689046 5.920750 26 H 4.374745 4.789025 3.786488 5.926629 5.119999 27 H 5.160674 6.599958 5.604612 6.889004 5.048770 28 H 4.274308 5.983303 4.408411 4.970058 2.852176 29 H 1.081064 2.410831 3.879504 4.060783 3.898452 30 H 2.284995 3.748581 4.642239 5.727337 4.622983 21 22 23 24 25 21 H 0.000000 22 H 2.329388 0.000000 23 H 4.298782 2.449645 0.000000 24 H 4.670751 3.962485 2.797308 0.000000 25 H 6.270305 6.370294 5.607166 2.816340 0.000000 26 H 6.123094 6.272682 5.221587 3.023073 2.407528 27 H 5.966970 7.180634 7.137806 5.098623 3.815674 28 H 4.016848 5.495130 5.928207 4.769651 4.856565 29 H 2.945520 2.729121 3.689442 3.070875 4.562201 30 H 4.407357 5.030424 5.299326 3.105739 2.522686 26 27 28 29 30 26 H 0.000000 27 H 3.087633 0.000000 28 H 3.821496 2.404351 0.000000 29 H 5.419335 6.030337 5.095125 0.000000 30 H 3.904719 3.908330 4.059257 2.750882 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): 1.7424418 0.6604727 0.5923973 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 416.2951158847 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\TS IRC.chk" B after Tr= 0.000156 0.000129 0.000264 Rot= 1.000000 0.000028 0.000040 -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) = 0.879206658572E-01 A.U. after 14 cycles NFock= 13 Conv=0.94D-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=8.92D-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=3.21D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.51D-04 Max=4.27D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.66D-05 Max=1.13D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.40D-05 Max=1.98D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=3.35D-06 Max=5.95D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=5.86D-07 Max=7.93D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 72 RMS=1.32D-07 Max=2.09D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 20 RMS=2.23D-08 Max=2.89D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=3.44D-09 Max=3.10D-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 -0.004555878 0.001230578 -0.000606830 2 6 -0.004013069 0.000597476 0.000604827 3 6 -0.001024247 -0.002765781 0.000200069 4 6 0.000891532 -0.001368997 0.000588516 5 6 0.000169435 0.000617725 0.000704753 6 6 -0.001808669 0.000718306 0.000686160 7 1 -0.000426285 0.000184697 0.000002976 8 1 0.000106394 -0.000148608 0.000030367 9 1 0.000080978 0.000102837 0.000047881 10 1 -0.000145427 0.000178748 0.000161382 11 6 0.000325648 -0.000607562 -0.000846866 12 6 0.000035784 -0.000211701 0.000079375 13 6 -0.000614669 0.000981414 0.000385722 14 6 -0.000635208 0.000264424 -0.000991615 15 6 0.001050940 -0.002459567 -0.001690299 16 6 0.009660463 0.002221025 -0.000455277 17 1 -0.000151703 -0.000134546 0.000174027 18 1 -0.000023801 -0.000089360 0.000021235 19 1 -0.000169857 0.000118890 0.000060737 20 1 -0.000224115 -0.000052495 -0.000093617 21 1 0.000022695 0.000105701 -0.000005042 22 1 0.000031241 0.000164696 0.000087042 23 1 0.000039601 -0.000007482 -0.000042345 24 1 -0.000173004 0.000210263 -0.000393205 25 1 -0.000375512 0.000064941 -0.000137779 26 1 -0.000074818 -0.000048625 -0.000022529 27 1 0.000040635 0.000106321 0.000051058 28 1 0.000162373 -0.000143563 0.000012824 29 1 0.001555152 0.000698282 0.000536789 30 1 0.000243391 -0.000528039 0.000849666 ------------------------------------------------------------------- Cartesian Forces: Max 0.009660463 RMS 0.001391877 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 = 0.000000886 at pt 19 Maximum DWI gradient std dev = 0.007813875 at pt 24 Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17536 NET REACTION COORDINATE UP TO THIS POINT = 0.87684 # 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 -2.354879 -1.264559 -0.288712 2 6 0 -1.133352 -0.735278 -0.957094 3 6 0 -0.525419 0.433438 -0.554046 4 6 0 -1.246761 1.518770 0.182545 5 6 0 -2.708825 1.122312 0.460686 6 6 0 -2.809647 -0.356755 0.864499 7 1 0 -3.174291 -1.390694 -1.025111 8 1 0 -0.723704 1.739526 1.134481 9 1 0 -3.131153 1.764829 1.253157 10 1 0 -3.844933 -0.605335 1.157286 11 6 0 1.436394 -1.567870 0.492070 12 6 0 2.252594 -0.483774 1.287027 13 6 0 2.933793 0.608238 0.416552 14 6 0 1.985061 1.331349 -0.602862 15 6 0 0.870779 0.370552 -0.822710 16 6 0 1.310139 -0.967594 -0.871163 17 1 0 1.979816 -2.526431 0.461570 18 1 0 1.559711 0.013456 1.990110 19 1 0 3.392050 1.359915 1.080605 20 1 0 1.617290 2.286264 -0.190212 21 1 0 2.540380 1.575227 -1.525326 22 1 0 3.758821 0.140615 -0.152191 23 1 0 3.023377 -0.986725 1.893693 24 1 0 0.480191 -1.760473 1.006004 25 1 0 -2.136954 -2.283823 0.096334 26 1 0 -2.179764 -0.540486 1.756131 27 1 0 -3.321190 1.300280 -0.444349 28 1 0 -1.212747 2.454756 -0.410032 29 1 0 2.014679 -1.303233 -1.619605 30 1 0 -0.759181 -1.342799 -1.780673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489632 0.000000 3 C 2.510084 1.377652 0.000000 4 C 3.032644 2.528314 1.496946 0.000000 5 C 2.526663 2.818307 2.504294 1.540186 0.000000 6 C 1.536495 2.504286 2.802565 2.534812 1.536512 7 H 1.108887 2.144675 3.250520 3.693073 2.956256 8 H 3.702801 3.266061 2.143900 1.108379 2.185328 9 H 3.486711 3.889338 3.439249 2.181212 1.104174 10 H 2.178474 3.440954 3.876452 3.494630 2.181916 11 C 3.882701 3.065433 2.991371 4.101521 4.941751 12 C 4.931671 4.069885 3.456615 4.180377 5.279965 13 C 5.654629 4.498178 3.597050 4.284958 5.666159 14 C 5.066805 3.757782 2.666672 3.331166 4.817406 15 C 3.655628 2.292915 1.423203 2.610158 3.876315 16 C 3.722874 2.456013 2.330821 3.718877 4.721610 17 H 4.576552 3.861691 4.008554 5.181921 5.941101 18 H 4.706418 4.061921 3.316155 3.661905 4.667880 19 H 6.464525 5.387143 4.344768 4.727612 6.136891 20 H 5.328806 4.157385 2.855966 2.988441 4.526999 21 H 5.792854 4.376942 3.412651 4.154810 5.630588 22 H 6.274591 5.034721 4.312998 5.202616 6.570373 23 H 5.810828 5.046643 4.538970 5.238283 6.273730 24 H 3.155922 2.740128 2.873718 3.796562 4.333318 25 H 1.111148 2.124834 3.225453 3.906353 3.472973 26 H 2.176311 2.914535 3.003715 2.754487 2.173242 27 H 2.745247 3.032003 2.929127 2.178070 1.107137 28 H 3.892620 3.237576 2.139834 1.108321 2.184447 29 H 4.567911 3.266741 3.256308 4.674232 5.702839 30 H 2.185937 1.089664 2.171238 3.504360 3.860255 6 7 8 9 10 6 C 0.000000 7 H 2.184633 0.000000 8 H 2.969586 4.524101 0.000000 9 H 2.180721 3.892261 2.410505 0.000000 10 H 1.104234 2.414416 3.903968 2.477167 0.000000 11 C 4.431068 4.857123 4.002197 5.705140 5.409381 12 C 5.081431 5.968213 3.718156 5.834560 6.100118 13 C 5.841145 6.586564 3.895192 6.230665 6.926224 14 C 5.290753 5.848652 3.243822 5.459703 6.390438 15 C 4.113537 4.416509 2.871770 4.718972 5.206792 16 C 4.512015 4.506975 3.935432 5.630626 5.551631 17 H 5.273405 5.483151 5.095117 6.720382 6.172709 18 H 4.527178 5.785669 2.987541 5.061088 5.503333 19 H 6.438533 7.424064 4.133575 6.538035 7.499467 20 H 5.262674 6.097239 2.744811 4.990282 6.325581 21 H 6.169814 6.457892 4.213765 6.318401 7.261094 22 H 6.665269 7.153667 4.930018 7.216981 7.751661 23 H 5.956532 6.862485 4.695685 6.771970 6.918196 24 H 3.579592 4.197309 3.703493 5.052786 4.479278 25 H 2.180868 1.769572 4.388891 4.326460 2.619186 26 H 1.107031 3.073637 2.775790 2.544131 1.770765 27 H 2.172677 2.756848 3.071250 1.770154 2.543799 28 H 3.475503 4.360444 1.770943 2.631061 4.330018 29 H 5.508241 5.223647 4.933773 6.644197 6.521751 30 H 3.489072 2.530993 4.242653 4.948507 4.324040 11 12 13 14 15 11 C 0.000000 12 C 1.572705 0.000000 13 C 2.642604 1.553786 0.000000 14 C 3.147282 2.633995 1.569136 0.000000 15 C 2.409574 2.662757 2.418324 1.487645 0.000000 16 C 1.494883 2.404181 2.603404 2.410942 1.409262 17 H 1.102305 2.219962 3.276927 4.001938 3.357357 18 H 2.181725 1.105283 2.172085 2.939604 2.917893 19 H 3.569718 2.177191 1.102716 2.194196 3.310325 20 H 3.918237 3.202961 2.217457 1.103358 2.151112 21 H 3.894577 3.497375 2.204707 1.103990 2.175425 22 H 2.954262 2.174841 1.105808 2.183387 2.973761 23 H 2.195631 1.102320 2.175748 3.561510 3.722193 24 H 1.102519 2.202350 3.460984 3.796373 2.835140 25 H 3.665789 4.891427 5.846284 5.527147 4.115435 26 H 3.966102 4.457473 5.409483 5.139492 4.097099 27 H 5.633629 6.103080 6.351763 5.308709 4.310471 28 H 4.900332 4.850109 4.613747 3.394879 2.975784 29 H 2.205361 3.029294 2.940140 2.824122 2.178326 30 H 3.168054 4.384004 4.719365 4.008637 2.551477 16 17 18 19 20 16 C 0.000000 17 H 2.157457 0.000000 18 H 3.035067 2.993985 0.000000 19 H 3.682533 4.181063 2.449003 0.000000 20 H 3.338507 4.870141 3.150043 2.371259 0.000000 21 H 2.899545 4.591904 3.969777 2.750014 1.772061 22 H 2.782282 3.264154 3.072737 1.772286 3.031734 23 H 3.252689 2.347486 1.775380 2.510727 4.127008 24 H 2.200279 1.769739 2.297966 4.268642 4.370355 25 H 3.814572 4.140055 4.746494 6.694438 5.921330 26 H 4.389136 4.787689 3.787515 5.925619 5.118240 27 H 5.174421 6.600385 5.604079 6.884521 5.042354 28 H 4.276690 5.980332 4.405355 4.962341 2.843557 29 H 1.081293 2.414274 3.869200 4.034927 3.884014 30 H 2.291303 3.732391 4.629848 5.720514 4.620311 21 22 23 24 25 21 H 0.000000 22 H 2.329852 0.000000 23 H 4.299602 2.448963 0.000000 24 H 4.666787 3.962950 2.802583 0.000000 25 H 6.276902 6.379642 5.616225 2.819724 0.000000 26 H 6.125680 6.274742 5.224052 3.020996 2.407485 27 H 5.966750 7.180303 7.137953 5.091388 3.813207 28 H 4.012905 5.489829 5.924161 4.758083 4.854349 29 H 2.927589 2.698153 3.668911 3.075312 4.598050 30 H 4.412162 5.026412 5.285404 3.078322 2.511362 26 27 28 29 30 26 H 0.000000 27 H 3.087618 0.000000 28 H 3.820846 2.404065 0.000000 29 H 5.437897 6.052356 5.099199 0.000000 30 H 3.894963 3.916059 4.062733 2.778815 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): 1.7440064 0.6592021 0.5915804 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 416.2293003201 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\TS IRC.chk" B after Tr= 0.000122 0.000161 0.000259 Rot= 1.000000 0.000018 0.000040 -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) = 0.871323373835E-01 A.U. after 14 cycles NFock= 13 Conv=0.88D-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=1.08D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.52D-03 Max=3.15D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.42D-04 Max=4.31D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.43D-05 Max=1.12D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.43D-05 Max=1.96D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=3.30D-06 Max=6.01D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=6.02D-07 Max=8.72D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 74 RMS=1.39D-07 Max=2.18D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 19 RMS=2.15D-08 Max=2.61D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=3.13D-09 Max=2.72D-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 -0.004942474 0.001361951 -0.000654376 2 6 -0.003958441 0.000232312 0.000752092 3 6 -0.000915813 -0.002936810 0.000129653 4 6 0.001034186 -0.001534608 0.000583154 5 6 0.000255099 0.000719760 0.000785209 6 6 -0.002011257 0.000845318 0.000726494 7 1 -0.000453114 0.000246447 -0.000015719 8 1 0.000123783 -0.000175889 0.000030750 9 1 0.000103471 0.000118103 0.000057131 10 1 -0.000164253 0.000204740 0.000168630 11 6 0.000561897 -0.000634353 -0.000986469 12 6 0.000070222 -0.000221527 0.000076128 13 6 -0.000715882 0.001184062 0.000498047 14 6 -0.000742430 0.000316509 -0.000976629 15 6 0.001049513 -0.002520818 -0.001802942 16 6 0.009933882 0.002242599 -0.000465778 17 1 -0.000143055 -0.000139716 0.000176489 18 1 -0.000027947 -0.000104913 0.000023717 19 1 -0.000200854 0.000140491 0.000079176 20 1 -0.000245745 -0.000052027 -0.000097051 21 1 0.000014801 0.000115316 -0.000001365 22 1 0.000039945 0.000201481 0.000107053 23 1 0.000048480 -0.000003046 -0.000046143 24 1 -0.000164600 0.000215168 -0.000429838 25 1 -0.000464498 0.000061153 -0.000153518 26 1 -0.000091494 -0.000053563 -0.000023394 27 1 0.000046756 0.000127323 0.000061104 28 1 0.000182946 -0.000152842 0.000020560 29 1 0.001586385 0.000727646 0.000559173 30 1 0.000190493 -0.000530268 0.000818661 ------------------------------------------------------------------- Cartesian Forces: Max 0.009933882 RMS 0.001447440 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 = 0.000000727 at pt 33 Maximum DWI gradient std dev = 0.006582586 at pt 71 Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17535 NET REACTION COORDINATE UP TO THIS POINT = 1.05219 # 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 -2.363400 -1.262169 -0.289837 2 6 0 -1.139912 -0.735053 -0.955596 3 6 0 -0.526940 0.428310 -0.553908 4 6 0 -1.244906 1.516067 0.183509 5 6 0 -2.708312 1.123601 0.462055 6 6 0 -2.813155 -0.355234 0.865728 7 1 0 -3.183524 -1.385135 -1.025675 8 1 0 -0.721070 1.735779 1.135114 9 1 0 -3.128853 1.767341 1.254402 10 1 0 -3.848429 -0.601018 1.160676 11 6 0 1.437540 -1.568947 0.490341 12 6 0 2.252756 -0.484138 1.287148 13 6 0 2.932506 0.610392 0.417492 14 6 0 1.983727 1.331919 -0.604467 15 6 0 0.872557 0.366322 -0.825790 16 6 0 1.326750 -0.963803 -0.871904 17 1 0 1.977288 -2.529397 0.465023 18 1 0 1.559099 0.011208 1.990610 19 1 0 3.387737 1.362978 1.082407 20 1 0 1.612175 2.285309 -0.192124 21 1 0 2.540630 1.577613 -1.525323 22 1 0 3.759716 0.144985 -0.149882 23 1 0 3.024437 -0.986733 1.892742 24 1 0 0.476802 -1.756311 0.997455 25 1 0 -2.147081 -2.282699 0.093127 26 1 0 -2.181728 -0.541596 1.755706 27 1 0 -3.320209 1.303037 -0.443038 28 1 0 -1.208894 2.451651 -0.409569 29 1 0 2.047420 -1.289233 -1.609774 30 1 0 -0.755170 -1.354300 -1.765954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489298 0.000000 3 C 2.509987 1.374954 0.000000 4 C 3.032108 2.525099 1.497490 0.000000 5 C 2.525114 2.814996 2.504794 1.540511 0.000000 6 C 1.536274 2.502244 2.802872 2.535073 1.536521 7 H 1.108685 2.145662 3.250936 3.692877 2.955152 8 H 3.703433 3.263664 2.144751 1.108255 2.185612 9 H 3.485472 3.886122 3.439904 2.181560 1.104115 10 H 2.178627 3.439859 3.877061 3.495029 2.182257 11 C 3.892292 3.070729 2.989761 4.099631 4.943552 12 C 4.939748 4.074685 3.456698 4.177616 5.279943 13 C 5.661574 4.503352 3.597852 4.280860 5.664291 14 C 5.072061 3.762019 2.668804 3.328496 4.816233 15 C 3.662055 2.297805 1.427009 2.612326 3.880031 16 C 3.747670 2.478660 2.339929 3.725194 4.734810 17 H 4.584458 3.867139 4.007169 5.179532 5.941317 18 H 4.712529 4.064689 3.316641 3.659598 4.667408 19 H 6.469160 5.390250 4.344632 4.721529 6.132206 20 H 5.329103 4.156856 2.855722 2.982573 4.521518 21 H 5.800026 4.383994 3.416801 4.153815 5.630914 22 H 6.284283 5.042816 4.314966 5.199736 6.570201 23 H 5.819649 5.051552 4.538802 5.235721 6.274137 24 H 3.157221 2.733338 2.861257 3.786191 4.327296 25 H 1.111277 2.123539 3.223830 3.905472 3.471882 26 H 2.176344 2.911007 3.002226 2.753801 2.173409 27 H 2.742122 3.028237 2.929129 2.178262 1.107162 28 H 3.890973 3.233880 2.140048 1.108312 2.184422 29 H 4.604161 3.300629 3.269883 4.682412 5.721121 30 H 2.184905 1.090034 2.167681 3.504176 3.862483 6 7 8 9 10 6 C 0.000000 7 H 2.185240 0.000000 8 H 2.970139 4.524687 0.000000 9 H 2.180839 3.890996 2.410942 0.000000 10 H 1.104171 2.416003 3.904054 2.477034 0.000000 11 C 4.436488 4.866860 3.999567 5.706711 5.415506 12 C 5.085044 5.976126 3.714133 5.833690 6.103614 13 C 5.843455 6.593229 3.889742 6.227280 6.928269 14 C 5.293207 5.853228 3.241168 5.457422 6.392653 15 C 4.119023 4.422595 2.874057 4.722428 5.212437 16 C 4.530843 4.532520 3.938201 5.642049 5.571846 17 H 5.275973 5.492312 5.091353 6.719951 6.175884 18 H 4.529487 5.791392 2.984156 5.059930 5.504995 19 H 6.438188 7.428163 4.126021 6.531388 7.498366 20 H 5.260710 6.096367 2.739995 4.983780 6.322906 21 H 6.173819 6.464786 4.212081 6.317112 7.265060 22 H 6.669657 7.163578 4.925371 7.215014 7.756155 23 H 5.960792 6.871293 4.692003 6.771660 6.922498 24 H 3.578294 4.198667 3.694392 5.048058 4.479840 25 H 2.180753 1.769619 4.389465 4.326113 2.619598 26 H 1.107020 3.074286 2.775805 2.545495 1.770729 27 H 2.172518 2.753983 3.071376 1.770168 2.544865 28 H 3.475434 4.358862 1.771014 2.631220 4.330311 29 H 5.534045 5.264327 4.934535 6.658824 6.550577 30 H 3.487002 2.538870 4.238625 4.949904 4.324447 11 12 13 14 15 11 C 0.000000 12 C 1.573622 0.000000 13 C 2.643813 1.554464 0.000000 14 C 3.148325 2.636029 1.570090 0.000000 15 C 2.407628 2.663220 2.418410 1.488644 0.000000 16 C 1.494719 2.397722 2.592119 2.402807 1.406290 17 H 1.102013 2.221453 3.282221 4.006696 3.357352 18 H 2.182310 1.105164 2.172549 2.942620 2.920541 19 H 3.570714 2.177600 1.102603 2.194938 3.310691 20 H 3.918104 3.204438 2.218163 1.103191 2.151994 21 H 3.896222 3.499097 2.205360 1.103849 2.176934 22 H 2.956340 2.175265 1.105800 2.183940 2.973471 23 H 2.196348 1.102197 2.176149 3.563044 3.721796 24 H 1.102401 2.203714 3.459497 3.791324 2.826024 25 H 3.676511 4.900926 5.854690 5.533143 4.120671 26 H 3.969345 4.459540 5.410479 5.141157 4.100865 27 H 5.635217 6.102908 6.349544 5.306471 4.313145 28 H 4.896801 4.845692 4.607109 3.388895 2.975613 29 H 2.204694 3.013717 2.915777 2.808048 2.176188 30 H 3.153556 4.373355 4.714489 4.008289 2.548322 16 17 18 19 20 16 C 0.000000 17 H 2.159087 0.000000 18 H 3.032923 2.992820 0.000000 19 H 3.671636 4.185823 2.448680 0.000000 20 H 3.331711 4.873042 3.152567 2.372286 0.000000 21 H 2.891238 4.598517 3.972256 2.750257 1.772085 22 H 2.769485 3.272228 3.072836 1.772121 3.032277 23 H 3.244370 2.348343 1.775579 2.511926 4.128851 24 H 2.201132 1.769916 2.298227 4.267402 4.363354 25 H 3.839046 4.148444 4.753759 6.701033 5.922843 26 H 4.403636 4.786922 3.788741 5.924498 5.116555 27 H 5.188133 6.601182 5.603491 6.879471 5.035497 28 H 4.278852 5.977248 4.402091 4.953808 2.834322 29 H 1.081536 2.418203 3.859063 4.009802 3.869950 30 H 2.299175 3.718123 4.618683 5.714931 4.618226 21 22 23 24 25 21 H 0.000000 22 H 2.330328 0.000000 23 H 4.300362 2.448211 0.000000 24 H 4.662493 3.963437 2.807888 0.000000 25 H 6.284586 6.390849 5.626966 2.824829 0.000000 26 H 6.128366 6.277214 5.226957 3.019645 2.407656 27 H 5.966253 7.179997 7.138169 5.084479 3.810670 28 H 4.008464 5.484088 5.919815 4.746391 4.852521 29 H 2.910187 2.668374 3.648793 3.079390 4.634726 30 H 4.417728 5.024315 5.273196 3.052179 2.501104 26 27 28 29 30 26 H 0.000000 27 H 3.087602 0.000000 28 H 3.820256 2.403765 0.000000 29 H 5.456291 6.073926 5.102772 0.000000 30 H 3.885568 3.923133 4.065821 2.807693 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): 1.7454856 0.6579199 0.5907465 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 416.1589865460 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\TS IRC.chk" B after Tr= 0.000087 0.000193 0.000251 Rot= 1.000000 0.000008 0.000039 -0.000006 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) = 0.863266604414E-01 A.U. after 14 cycles NFock= 13 Conv=0.96D-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=8.88D-03 Max=1.07D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.48D-03 Max=3.09D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.34D-04 Max=4.34D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.32D-05 Max=1.12D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.45D-05 Max=2.03D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=3.24D-06 Max=5.96D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=6.18D-07 Max=8.78D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 75 RMS=1.39D-07 Max=2.08D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 19 RMS=2.04D-08 Max=2.42D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=2.84D-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 -0.005187086 0.001469788 -0.000690099 2 6 -0.003773590 -0.000170005 0.000888453 3 6 -0.000772544 -0.003048903 0.000050309 4 6 0.001168371 -0.001675554 0.000554624 5 6 0.000354135 0.000813780 0.000845385 6 6 -0.002160950 0.000962274 0.000736911 7 1 -0.000464910 0.000308862 -0.000036985 8 1 0.000139945 -0.000200781 0.000029656 9 1 0.000126887 0.000131004 0.000065959 10 1 -0.000179419 0.000227110 0.000168286 11 6 0.000818384 -0.000641162 -0.001106424 12 6 0.000112576 -0.000217094 0.000069126 13 6 -0.000810500 0.001383998 0.000619119 14 6 -0.000844704 0.000366567 -0.000917662 15 6 0.001019908 -0.002508214 -0.001860162 16 6 0.009849552 0.002177449 -0.000473262 17 1 -0.000122108 -0.000137895 0.000168357 18 1 -0.000031398 -0.000118984 0.000025888 19 1 -0.000230711 0.000161363 0.000098405 20 1 -0.000262292 -0.000049570 -0.000097118 21 1 0.000005421 0.000122235 0.000003890 22 1 0.000048164 0.000238110 0.000126964 23 1 0.000057429 0.000002886 -0.000048882 24 1 -0.000144220 0.000207151 -0.000450428 25 1 -0.000547456 0.000055904 -0.000167454 26 1 -0.000107943 -0.000057052 -0.000023472 27 1 0.000052638 0.000147827 0.000070586 28 1 0.000201566 -0.000159412 0.000027395 29 1 0.001552865 0.000727723 0.000557184 30 1 0.000131987 -0.000519403 0.000765449 ------------------------------------------------------------------- Cartesian Forces: Max 0.009849552 RMS 0.001460987 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 = 0.000000582 at pt 33 Maximum DWI gradient std dev = 0.005812308 at pt 71 Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17535 NET REACTION COORDINATE UP TO THIS POINT = 1.22754 # 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 -2.372263 -1.259604 -0.291020 2 6 0 -1.146099 -0.735537 -0.953898 3 6 0 -0.528200 0.423025 -0.553900 4 6 0 -1.242824 1.513135 0.184414 5 6 0 -2.707622 1.125047 0.463515 6 6 0 -2.816888 -0.353520 0.866956 7 1 0 -3.192919 -1.378328 -1.026694 8 1 0 -0.718110 1.731544 1.135713 9 1 0 -3.126073 1.770100 1.255827 10 1 0 -3.852211 -0.596272 1.164005 11 6 0 1.439134 -1.570027 0.488418 12 6 0 2.252995 -0.484485 1.287255 13 6 0 2.931058 0.612887 0.418644 14 6 0 1.982220 1.332574 -0.605950 15 6 0 0.874268 0.362147 -0.828938 16 6 0 1.343036 -0.960177 -0.872665 17 1 0 1.975278 -2.532272 0.468235 18 1 0 1.558419 0.008690 1.991159 19 1 0 3.382827 1.366473 1.084612 20 1 0 1.606745 2.284417 -0.194018 21 1 0 2.540684 1.580124 -1.525202 22 1 0 3.760781 0.150093 -0.147177 23 1 0 3.025683 -0.986611 1.891743 24 1 0 0.473901 -1.752409 0.988596 25 1 0 -2.158816 -2.281699 0.089651 26 1 0 -2.184021 -0.542769 1.755287 27 1 0 -3.319110 1.306210 -0.441541 28 1 0 -1.204669 2.448421 -0.408981 29 1 0 2.079078 -1.275390 -1.600084 30 1 0 -0.752431 -1.365378 -1.752122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489138 0.000000 3 C 2.510162 1.372611 0.000000 4 C 3.031461 2.522228 1.498044 0.000000 5 C 2.523559 2.812327 2.505563 1.540825 0.000000 6 C 1.536095 2.500596 2.803559 2.535339 1.536510 7 H 1.108507 2.146614 3.251020 3.691912 2.953493 8 H 3.703884 3.261309 2.145480 1.108151 2.185829 9 H 3.484261 3.883477 3.440737 2.181877 1.104062 10 H 2.178842 3.439178 3.878042 3.495439 2.182592 11 C 3.902644 3.075724 2.988158 4.097708 4.945667 12 C 4.948208 4.079170 3.456656 4.174625 5.279853 13 C 5.668779 4.508362 3.598382 4.276283 5.662069 14 C 5.077410 3.766235 2.670618 3.325385 4.814711 15 C 3.668704 2.302695 1.430478 2.614141 3.883604 16 C 3.772455 2.500571 2.348698 3.731134 4.747775 17 H 4.593176 3.872172 4.005739 5.177070 5.941848 18 H 4.718810 4.067143 3.317074 3.657137 4.666803 19 H 6.473771 5.393064 4.344071 4.714713 6.126795 20 H 5.329353 4.156403 2.855221 2.976261 4.515556 21 H 5.807264 4.391018 3.420579 4.152374 5.630879 22 H 6.294614 5.051001 4.316859 5.196528 6.569910 23 H 5.828962 5.056133 4.538538 5.232959 6.274529 24 H 3.159260 2.726117 2.848862 3.775929 4.321753 25 H 1.111372 2.122548 3.223134 3.904970 3.470861 26 H 2.176387 2.907598 3.001141 2.753224 2.173578 27 H 2.739084 3.025428 2.929474 2.178440 1.107188 28 H 3.889299 3.230782 2.140290 1.108301 2.184362 29 H 4.639863 3.333281 3.282836 4.689919 5.738731 30 H 2.184001 1.090337 2.164347 3.503783 3.864457 6 7 8 9 10 6 C 0.000000 7 H 2.185759 0.000000 8 H 2.970621 4.524598 0.000000 9 H 2.180958 3.889340 2.411265 0.000000 10 H 1.104111 2.417734 3.904115 2.476978 0.000000 11 C 4.442623 4.877318 3.996632 5.708457 5.422448 12 C 5.088960 5.984254 3.709611 5.832539 6.107472 13 C 5.845836 6.599775 3.883556 6.223251 6.930394 14 C 5.295640 5.857310 3.237955 5.454567 6.394823 15 C 4.124665 4.428359 2.875895 4.725601 5.218236 16 C 4.549646 4.557792 3.940466 5.653126 5.592052 17 H 5.279280 5.502423 5.087239 6.719709 6.179953 18 H 4.531924 5.797108 2.980369 5.058433 5.506821 19 H 6.437563 7.431822 4.117472 6.523650 7.496962 20 H 5.258603 6.094737 2.734740 4.976559 6.320031 21 H 6.177781 6.471102 4.209886 6.315247 7.268950 22 H 6.674415 7.173811 4.920087 7.212600 7.761050 23 H 5.965452 6.880533 4.687849 6.771111 6.927293 24 H 3.577846 4.200822 3.685169 5.043739 4.481369 25 H 2.180628 1.769654 4.390444 4.325809 2.619635 26 H 1.107008 3.074971 2.775837 2.546819 1.770687 27 H 2.172348 2.750467 3.071456 1.770174 2.545862 28 H 3.475361 4.356457 1.771082 2.631254 4.330579 29 H 5.559371 5.304086 4.934623 6.672693 6.578873 30 H 3.485026 2.546055 4.234584 4.951076 4.324806 11 12 13 14 15 11 C 0.000000 12 C 1.574456 0.000000 13 C 2.644962 1.555147 0.000000 14 C 3.149234 2.638038 1.570997 0.000000 15 C 2.405784 2.663822 2.418619 1.489635 0.000000 16 C 1.494557 2.391560 2.581438 2.395078 1.403637 17 H 1.101714 2.222915 3.287553 4.011353 3.357461 18 H 2.182843 1.105051 2.173016 2.945717 2.923344 19 H 3.571614 2.177988 1.102497 2.195643 3.311075 20 H 3.917978 3.206030 2.218821 1.103030 2.152851 21 H 3.897632 3.500756 2.206009 1.103716 2.178347 22 H 2.958520 2.175708 1.105790 2.184494 2.973504 23 H 2.197006 1.102081 2.176550 3.564534 3.721537 24 H 1.102322 2.204995 3.457903 3.786122 2.816926 25 H 3.689273 4.912057 5.864613 5.540308 4.127144 26 H 3.973345 4.462013 5.411672 5.142948 4.104902 27 H 5.637238 6.102759 6.347063 5.303944 4.315755 28 H 4.893153 4.840929 4.599824 3.382333 2.975043 29 H 2.204129 2.998751 2.892529 2.792698 2.174342 30 H 3.140837 4.364215 4.711035 4.008862 2.546126 16 17 18 19 20 16 C 0.000000 17 H 2.160839 0.000000 18 H 3.030937 2.991581 0.000000 19 H 3.661281 4.190624 2.448238 0.000000 20 H 3.325281 4.875950 3.155355 2.373180 0.000000 21 H 2.883279 4.604919 3.974802 2.750633 1.772095 22 H 2.757630 3.280524 3.072926 1.771929 3.032722 23 H 3.236348 2.349212 1.775773 2.513168 4.130787 24 H 2.201663 1.770055 2.298430 4.265969 4.356360 25 H 3.864640 4.158948 4.762294 6.708868 5.925313 26 H 4.418200 4.786898 3.790198 5.923244 5.114947 27 H 5.201729 6.602438 5.602845 6.873772 5.028141 28 H 4.280695 5.974017 4.398592 4.944345 2.824386 29 H 1.081783 2.422493 3.849282 3.985824 3.856468 30 H 2.308380 3.705675 4.608714 5.710554 4.616752 21 22 23 24 25 21 H 0.000000 22 H 2.330790 0.000000 23 H 4.301031 2.447378 0.000000 24 H 4.657956 3.963972 2.813132 0.000000 25 H 6.293388 6.404009 5.639487 2.831863 0.000000 26 H 6.131160 6.280135 5.230357 3.019205 2.408081 27 H 5.965445 7.179701 7.138462 5.078128 3.808089 28 H 4.003443 5.477823 5.915120 4.734743 4.851089 29 H 2.893553 2.640278 3.629368 3.083084 4.672003 30 H 4.424035 5.024101 5.262638 3.027411 2.491925 26 27 28 29 30 26 H 0.000000 27 H 3.087589 0.000000 28 H 3.819739 2.403449 0.000000 29 H 5.474419 6.094859 5.105731 0.000000 30 H 3.876603 3.929738 4.068613 2.837016 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): 1.7468719 0.6566344 0.5899018 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 416.0848248287 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\TS IRC.chk" B after Tr= 0.000053 0.000224 0.000241 Rot= 1.000000 -0.000003 0.000039 -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) = 0.855235761268E-01 A.U. after 15 cycles NFock= 14 Conv=0.28D-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=8.88D-03 Max=1.06D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.45D-03 Max=3.03D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.27D-04 Max=4.37D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.39D-05 Max=1.12D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.46D-05 Max=2.10D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=3.16D-06 Max=5.84D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=6.25D-07 Max=9.28D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 75 RMS=1.35D-07 Max=1.90D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 17 RMS=1.93D-08 Max=2.29D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=2.60D-09 Max=2.16D-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 -0.005310881 0.001558094 -0.000719104 2 6 -0.003510424 -0.000570732 0.001010468 3 6 -0.000616769 -0.003120034 -0.000026530 4 6 0.001293757 -0.001792665 0.000510865 5 6 0.000463191 0.000899636 0.000886954 6 6 -0.002261303 0.001067690 0.000719984 7 1 -0.000464167 0.000368516 -0.000059071 8 1 0.000154744 -0.000222589 0.000027411 9 1 0.000150504 0.000141408 0.000074251 10 1 -0.000191058 0.000245946 0.000161374 11 6 0.001081718 -0.000634831 -0.001204243 12 6 0.000160328 -0.000198803 0.000059291 13 6 -0.000899617 0.001577808 0.000745106 14 6 -0.000942217 0.000413149 -0.000827914 15 6 0.000973800 -0.002446854 -0.001870166 16 6 0.009494078 0.002046733 -0.000485230 17 1 -0.000090268 -0.000130311 0.000151269 18 1 -0.000034122 -0.000131398 0.000027781 19 1 -0.000259230 0.000181278 0.000117618 20 1 -0.000274984 -0.000045817 -0.000094769 21 1 -0.000004562 0.000126962 0.000010407 22 1 0.000055246 0.000273719 0.000146275 23 1 0.000066253 0.000010070 -0.000050765 24 1 -0.000114528 0.000187395 -0.000455924 25 1 -0.000620819 0.000050808 -0.000179978 26 1 -0.000123690 -0.000059283 -0.000023087 27 1 0.000058463 0.000167564 0.000079313 28 1 0.000218562 -0.000164139 0.000032773 29 1 0.001471711 0.000703524 0.000533450 30 1 0.000076285 -0.000502846 0.000702193 ------------------------------------------------------------------- Cartesian Forces: Max 0.009494078 RMS 0.001444718 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 = 0.000000455 at pt 33 Maximum DWI gradient std dev = 0.005204332 at pt 71 Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17534 NET REACTION COORDINATE UP TO THIS POINT = 1.40288 # 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 -2.381435 -1.256850 -0.292274 2 6 0 -1.151910 -0.736723 -0.951990 3 6 0 -0.529207 0.417548 -0.554012 4 6 0 -1.240490 1.509962 0.185252 5 6 0 -2.706724 1.126663 0.465063 6 6 0 -2.820832 -0.351598 0.868160 7 1 0 -3.202421 -1.370214 -1.028204 8 1 0 -0.714795 1.726810 1.136271 9 1 0 -3.122760 1.773109 1.257450 10 1 0 -3.856281 -0.591078 1.167205 11 6 0 1.441215 -1.571113 0.486304 12 6 0 2.253322 -0.484798 1.287346 13 6 0 2.929430 0.615761 0.420037 14 6 0 1.980519 1.333318 -0.607291 15 6 0 0.875917 0.358022 -0.832133 16 6 0 1.358873 -0.956756 -0.873473 17 1 0 1.973965 -2.534993 0.471092 18 1 0 1.557671 0.005887 1.991761 19 1 0 3.377255 1.370447 1.087259 20 1 0 1.600970 2.283595 -0.195886 21 1 0 2.540532 1.582766 -1.524937 22 1 0 3.762015 0.156013 -0.144038 23 1 0 3.027134 -0.986329 1.890694 24 1 0 0.471627 -1.748930 0.979556 25 1 0 -2.172170 -2.280809 0.085875 26 1 0 -2.186670 -0.544003 1.754872 27 1 0 -3.317871 1.309844 -0.439849 28 1 0 -1.200023 2.445043 -0.408288 29 1 0 2.109321 -1.261901 -1.590754 30 1 0 -0.750814 -1.376176 -1.739127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489124 0.000000 3 C 2.510550 1.370579 0.000000 4 C 3.030682 2.519675 1.498601 0.000000 5 C 2.522004 2.810283 2.506579 1.541120 0.000000 6 C 1.535954 2.499313 2.804586 2.535596 1.536478 7 H 1.108360 2.147489 3.250695 3.690130 2.951264 8 H 3.704141 3.258973 2.146082 1.108069 2.185973 9 H 3.483081 3.881383 3.441723 2.182154 1.104018 10 H 2.179105 3.438869 3.879347 3.495849 2.182916 11 C 3.913770 3.080453 2.986568 4.095753 4.948115 12 C 4.957039 4.083345 3.456486 4.171379 5.279679 13 C 5.676209 4.513204 3.598643 4.271177 5.659441 14 C 5.082799 3.770411 2.672115 3.321781 4.812784 15 C 3.675541 2.307578 1.433621 2.615573 3.887010 16 C 3.797072 2.521629 2.357035 3.736615 4.760398 17 H 4.602813 3.876859 4.004273 5.174562 5.942778 18 H 4.725238 4.069272 3.317451 3.654507 4.666048 19 H 6.478295 5.395558 4.343067 4.707085 6.120568 20 H 5.329502 4.156004 2.854477 2.969456 4.509054 21 H 5.814519 4.398003 3.423993 4.150443 5.630437 22 H 6.305564 5.059291 4.318688 5.192944 6.569455 23 H 5.838763 5.060393 4.538174 5.229974 6.274894 24 H 3.162223 2.718696 2.836745 3.765984 4.316903 25 H 1.111432 2.121861 3.223338 3.904849 3.469927 26 H 2.176440 2.904303 3.000452 2.752769 2.173750 27 H 2.736166 3.023592 2.930166 2.178603 1.107213 28 H 3.887571 3.228245 2.140553 1.108289 2.184265 29 H 4.674716 3.364441 3.295029 4.696665 5.755512 30 H 2.183242 1.090578 2.161261 3.503257 3.866295 6 7 8 9 10 6 C 0.000000 7 H 2.186180 0.000000 8 H 2.971036 4.523803 0.000000 9 H 2.181075 3.887292 2.411457 0.000000 10 H 1.104053 2.419588 3.904164 2.477009 0.000000 11 C 4.449502 4.888501 3.993386 5.710372 5.430244 12 C 5.093181 5.992567 3.704558 5.831063 6.111708 13 C 5.848256 6.606140 3.876570 6.218498 6.932574 14 C 5.298006 5.860812 3.234124 5.451067 6.396903 15 C 4.130437 4.433744 2.877249 4.728451 5.224159 16 C 4.568308 4.582607 3.942170 5.663747 5.612122 17 H 5.283460 5.513580 5.082801 6.719725 6.185074 18 H 4.534485 5.802785 2.976162 5.056552 5.508823 19 H 6.436592 7.434954 4.107830 6.514699 7.495199 20 H 5.256307 6.092260 2.728996 4.968542 6.316910 21 H 6.181658 6.476754 4.207128 6.312748 7.272718 22 H 6.679527 7.184321 4.914104 7.209667 7.766333 23 H 5.970525 6.890188 4.683195 6.770280 6.932609 24 H 3.578439 4.203944 3.675993 5.039999 4.484040 25 H 2.180501 1.769681 4.391843 4.325558 2.619292 26 H 1.106995 3.075693 2.775910 2.548078 1.770641 27 H 2.172171 2.746307 3.071485 1.770171 2.546764 28 H 3.475276 4.353169 1.771149 2.631178 4.330810 29 H 5.584024 5.342546 4.934035 6.685673 6.606417 30 H 3.483199 2.552610 4.230571 4.952130 4.325166 11 12 13 14 15 11 C 0.000000 12 C 1.575204 0.000000 13 C 2.646052 1.555820 0.000000 14 C 3.150003 2.640003 1.571854 0.000000 15 C 2.404038 2.664541 2.418940 1.490604 0.000000 16 C 1.494392 2.385775 2.571503 2.387831 1.401284 17 H 1.101417 2.224323 3.292836 4.015817 3.357624 18 H 2.183321 1.104945 2.173473 2.948889 2.926289 19 H 3.572418 2.178346 1.102399 2.196303 3.311459 20 H 3.917867 3.207731 2.219423 1.102877 2.153681 21 H 3.898787 3.502320 2.206641 1.103591 2.179660 22 H 2.960812 2.176155 1.105779 2.185035 2.973859 23 H 2.197596 1.101975 2.176940 3.565964 3.721398 24 H 1.102278 2.206174 3.456243 3.780885 2.808009 25 H 3.704127 4.924852 5.876061 5.548623 4.134852 26 H 3.978161 4.464932 5.413069 5.144863 4.109220 27 H 5.639731 6.102633 6.344283 5.301087 4.318300 28 H 4.889370 4.835776 4.591816 3.375111 2.974026 29 H 2.203667 2.984642 2.870797 2.778301 2.172773 30 H 3.129781 4.356481 4.708927 4.010311 2.544864 16 17 18 19 20 16 C 0.000000 17 H 2.162643 0.000000 18 H 3.029153 2.990285 0.000000 19 H 3.651604 4.195396 2.447659 0.000000 20 H 3.319279 4.878809 3.158422 2.373919 0.000000 21 H 2.875742 4.610973 3.977402 2.751137 1.772093 22 H 2.746893 3.288923 3.072997 1.771717 3.033053 23 H 3.228714 2.350063 1.775959 2.514455 4.132816 24 H 2.201923 1.770156 2.298571 4.264362 4.349521 25 H 3.891237 4.171742 4.772115 6.717928 5.928723 26 H 4.432769 4.787799 3.791910 5.921832 5.113413 27 H 5.215117 6.604249 5.602137 6.867346 5.020230 28 H 4.282124 5.970617 4.394837 4.933851 2.813670 29 H 1.082025 2.426992 3.840055 3.963416 3.843777 30 H 2.318631 3.694908 4.599861 5.707306 4.615886 21 22 23 24 25 21 H 0.000000 22 H 2.331208 0.000000 23 H 4.301577 2.446452 0.000000 24 H 4.653284 3.964583 2.818218 0.000000 25 H 6.303291 6.419151 5.653832 2.840989 0.000000 26 H 6.134063 6.283529 5.234296 3.019852 2.408787 27 H 5.964293 7.179388 7.138833 5.072583 3.805496 28 H 3.997771 5.470951 5.910033 4.723339 4.850046 29 H 2.877917 2.614357 3.610928 3.086379 4.709610 30 H 4.431046 5.025688 5.253616 3.004088 2.483796 26 27 28 29 30 26 H 0.000000 27 H 3.087582 0.000000 28 H 3.819311 2.403114 0.000000 29 H 5.492189 6.114971 5.107976 0.000000 30 H 3.868103 3.936064 4.071196 2.866260 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): 1.7481554 0.6553561 0.5890536 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 416.0076029992 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\TS IRC.chk" B after Tr= 0.000021 0.000253 0.000229 Rot= 1.000000 -0.000014 0.000038 0.000003 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) = 0.847365404415E-01 A.U. after 14 cycles NFock= 13 Conv=0.74D-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=1.06D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.43D-03 Max=2.97D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.21D-04 Max=4.38D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.44D-05 Max=1.12D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.47D-05 Max=2.15D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=3.07D-06 Max=5.68D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=6.22D-07 Max=9.39D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 74 RMS=1.29D-07 Max=1.70D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 16 RMS=1.81D-08 Max=2.18D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=2.42D-09 Max=2.07D-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 -0.005335665 0.001629309 -0.000745313 2 6 -0.003208534 -0.000943250 0.001115549 3 6 -0.000464138 -0.003161131 -0.000091475 4 6 0.001409170 -0.001885269 0.000459009 5 6 0.000578255 0.000977184 0.000912115 6 6 -0.002317363 0.001160519 0.000678975 7 1 -0.000453345 0.000422447 -0.000080456 8 1 0.000168023 -0.000240690 0.000024414 9 1 0.000173520 0.000149275 0.000081898 10 1 -0.000199391 0.000261409 0.000149154 11 6 0.001341310 -0.000621761 -0.001279174 12 6 0.000210308 -0.000168251 0.000047496 13 6 -0.000984500 0.001761383 0.000870946 14 6 -0.001035307 0.000454549 -0.000719659 15 6 0.000918703 -0.002357018 -0.001840234 16 6 0.008948049 0.001868726 -0.000506777 17 1 -0.000049599 -0.000118484 0.000127529 18 1 -0.000036220 -0.000142110 0.000029342 19 1 -0.000286164 0.000199894 0.000135972 20 1 -0.000284757 -0.000041376 -0.000090964 21 1 -0.000014613 0.000129818 0.000017713 22 1 0.000060611 0.000307368 0.000164409 23 1 0.000074700 0.000018303 -0.000051936 24 1 -0.000078455 0.000157898 -0.000448343 25 1 -0.000682121 0.000047118 -0.000191221 26 1 -0.000138255 -0.000060471 -0.000022580 27 1 0.000064349 0.000186225 0.000087105 28 1 0.000233974 -0.000167487 0.000036446 29 1 0.001359114 0.000660998 0.000492246 30 1 0.000028342 -0.000485125 0.000637815 ------------------------------------------------------------------- Cartesian Forces: Max 0.008948049 RMS 0.001408957 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 = 0.000000350 at pt 33 Maximum DWI gradient std dev = 0.004690130 at pt 71 Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17533 NET REACTION COORDINATE UP TO THIS POINT = 1.57821 # 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 -2.390873 -1.253893 -0.293613 2 6 0 -1.157347 -0.738591 -0.949869 3 6 0 -0.529974 0.411857 -0.554225 4 6 0 -1.237887 1.506546 0.186022 5 6 0 -2.705591 1.128462 0.466692 6 6 0 -2.824966 -0.349462 0.869312 7 1 0 -3.211955 -1.360788 -1.030229 8 1 0 -0.711106 1.721585 1.136780 9 1 0 -3.118873 1.776359 1.259285 10 1 0 -3.860629 -0.585428 1.170205 11 6 0 1.443815 -1.572209 0.484005 12 6 0 2.253747 -0.485058 1.287418 13 6 0 2.927601 0.619040 0.421694 14 6 0 1.978602 1.334155 -0.608473 15 6 0 0.877509 0.353942 -0.835347 16 6 0 1.374132 -0.953584 -0.874361 17 1 0 1.973526 -2.537498 0.473490 18 1 0 1.556853 0.002791 1.992419 19 1 0 3.370965 1.374938 1.090374 20 1 0 1.594824 2.282850 -0.197724 21 1 0 2.540163 1.585535 -1.524508 22 1 0 3.763401 0.162796 -0.140444 23 1 0 3.028808 -0.985857 1.889596 24 1 0 0.470104 -1.746035 0.970475 25 1 0 -2.187096 -2.280000 0.081776 26 1 0 -2.189691 -0.545294 1.754458 27 1 0 -3.316472 1.313974 -0.437954 28 1 0 -1.194920 2.441502 -0.407515 29 1 0 2.137850 -1.248959 -1.582004 30 1 0 -0.750151 -1.386824 -1.726883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489226 0.000000 3 C 2.511092 1.368818 0.000000 4 C 3.029761 2.517414 1.499150 0.000000 5 C 2.520462 2.808842 2.507809 1.541388 0.000000 6 C 1.535847 2.498358 2.805896 2.535838 1.536429 7 H 1.108244 2.148255 3.249903 3.687521 2.948481 8 H 3.704202 3.256640 2.146554 1.108008 2.186043 9 H 3.481940 3.879809 3.442830 2.182384 1.103982 10 H 2.179402 3.438882 3.880915 3.496248 2.183223 11 C 3.925665 3.084956 2.985009 4.093782 4.950908 12 C 4.966212 4.087211 3.456184 4.167861 5.279401 13 C 5.683811 4.517870 3.598634 4.265501 5.656359 14 C 5.088167 3.774521 2.673300 3.317641 4.810400 15 C 3.682517 2.312441 1.436452 2.616599 3.890218 16 C 3.821350 2.541714 2.364854 3.741563 4.772575 17 H 4.613466 3.881286 4.002800 5.172050 5.944195 18 H 4.731779 4.071067 3.317767 3.651701 4.665126 19 H 6.482665 5.397704 4.341608 4.698584 6.113449 20 H 5.329496 4.155632 2.853502 2.962121 4.501958 21 H 5.821732 4.404923 3.427055 4.147989 5.629540 22 H 6.317084 5.067685 4.320453 5.188942 6.568788 23 H 5.849033 5.064345 4.537708 5.226751 6.275216 24 H 3.166277 2.711321 2.825131 3.756579 4.312954 25 H 1.111458 2.121465 3.224383 3.905099 3.469094 26 H 2.176506 2.901117 3.000136 2.752448 2.173926 27 H 2.733407 3.022731 2.931195 2.178749 1.107238 28 H 3.885772 3.226229 2.140826 1.108276 2.184134 29 H 4.708429 3.393876 3.306346 4.702587 5.771326 30 H 2.182636 1.090763 2.158438 3.502667 3.868098 6 7 8 9 10 6 C 0.000000 7 H 2.186503 0.000000 8 H 2.971394 4.522300 0.000000 9 H 2.181187 3.884872 2.411503 0.000000 10 H 1.103999 2.421543 3.904219 2.477131 0.000000 11 C 4.457136 4.900387 3.989847 5.712450 5.438910 12 C 5.097698 6.001024 3.698962 5.829223 6.116324 13 C 5.850674 6.612257 3.868740 6.212954 6.934774 14 C 5.300253 5.863657 3.229635 5.446862 6.398837 15 C 4.136299 4.438693 2.878095 4.730943 5.230164 16 C 4.586696 4.606767 3.943277 5.673810 5.631919 17 H 5.288639 5.525851 5.078090 6.720072 6.191394 18 H 4.537157 5.808380 2.971533 5.054249 5.511003 19 H 6.435215 7.437472 4.097026 6.504434 7.493021 20 H 5.253778 6.088865 2.722726 4.959672 6.313495 21 H 6.185402 6.481665 4.203774 6.309564 7.276311 22 H 6.684953 7.195041 4.907376 7.206144 7.771967 23 H 5.976006 6.900222 4.678027 6.769129 6.938459 24 H 3.580242 4.208181 3.667057 5.037006 4.488001 25 H 2.180383 1.769702 4.393662 4.325366 2.618581 26 H 1.106981 3.076448 2.776055 2.549245 1.770592 27 H 2.171991 2.741544 3.071460 1.770160 2.547550 28 H 3.475172 4.348978 1.771215 2.631013 4.330995 29 H 5.607815 5.379347 4.932795 6.697657 6.633000 30 H 3.481552 2.558609 4.226617 4.953157 4.325555 11 12 13 14 15 11 C 0.000000 12 C 1.575868 0.000000 13 C 2.647088 1.556467 0.000000 14 C 3.150628 2.641902 1.572652 0.000000 15 C 2.402384 2.665349 2.419361 1.491541 0.000000 16 C 1.494225 2.380447 2.562454 2.381140 1.399207 17 H 1.101130 2.225649 3.297980 4.019996 3.357787 18 H 2.183739 1.104846 2.173911 2.952125 2.929347 19 H 3.573131 2.178667 1.102310 2.196911 3.311821 20 H 3.917784 3.209539 2.219963 1.102733 2.154481 21 H 3.899672 3.503757 2.207243 1.103477 2.180867 22 H 2.963217 2.176593 1.105766 2.185553 2.974525 23 H 2.198112 1.101879 2.177308 3.567315 3.721352 24 H 1.102263 2.207238 3.454567 3.775741 2.799442 25 H 3.721057 4.939279 5.888981 5.558021 4.143739 26 H 3.983839 4.468322 5.414667 5.146886 4.113810 27 H 5.642729 6.102522 6.341166 5.297858 4.320771 28 H 4.885448 4.830202 4.583027 3.367171 2.972526 29 H 2.203308 2.971625 2.850952 2.765068 2.171462 30 H 3.120237 4.350011 4.708050 4.012563 2.544480 16 17 18 19 20 16 C 0.000000 17 H 2.164430 0.000000 18 H 3.027617 2.988952 0.000000 19 H 3.642738 4.200065 2.446932 0.000000 20 H 3.313766 4.881567 3.161777 2.374484 0.000000 21 H 2.868700 4.616543 3.980044 2.751761 1.772080 22 H 2.737434 3.297294 3.073037 1.771499 3.033255 23 H 3.221560 2.350865 1.776134 2.515787 4.134932 24 H 2.201968 1.770223 2.298649 4.262611 4.342994 25 H 3.918663 4.186946 4.783183 6.728141 5.933012 26 H 4.447272 4.789795 3.793892 5.920236 5.111944 27 H 5.228196 6.606713 5.601358 6.860125 5.011713 28 H 4.283057 5.967048 4.390813 4.922249 2.802116 29 H 1.082253 2.431540 3.831571 3.942970 3.832072 30 H 2.329607 3.685663 4.592004 5.705074 4.615597 21 22 23 24 25 21 H 0.000000 22 H 2.331551 0.000000 23 H 4.301968 2.445422 0.000000 24 H 4.648596 3.965297 2.823052 0.000000 25 H 6.314228 6.436229 5.669980 2.852299 0.000000 26 H 6.137065 6.287396 5.238807 3.021741 2.409788 27 H 5.962761 7.179020 7.139278 5.068085 3.802928 28 H 3.991390 5.463403 5.904522 4.712391 4.849372 29 H 2.863480 2.591054 3.593749 3.089273 4.747248 30 H 4.438697 5.028942 5.245972 2.982247 2.476655 26 27 28 29 30 26 H 0.000000 27 H 3.087585 0.000000 28 H 3.818985 2.402755 0.000000 29 H 5.509513 6.134094 5.109431 0.000000 30 H 3.860075 3.942290 4.073651 2.894918 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): 1.7493243 0.6540971 0.5882100 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 415.9282297605 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\TS IRC.chk" B after Tr= -0.000008 0.000279 0.000215 Rot= 1.000000 -0.000024 0.000037 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) = 0.839735871076E-01 A.U. after 14 cycles NFock= 13 Conv=0.57D-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=8.86D-03 Max=1.05D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.41D-03 Max=2.92D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.17D-04 Max=4.40D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.48D-05 Max=1.12D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.48D-05 Max=2.17D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.99D-06 Max=5.49D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=6.12D-07 Max=9.21D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 74 RMS=1.22D-07 Max=1.51D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 14 RMS=1.72D-08 Max=2.07D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=2.31D-09 Max=1.90D-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 -0.005282412 0.001684773 -0.000771302 2 6 -0.002896437 -0.001270796 0.001202503 3 6 -0.000324855 -0.003178622 -0.000137948 4 6 0.001512841 -0.001952094 0.000405207 5 6 0.000694884 0.001046251 0.000923381 6 6 -0.002335314 0.001240198 0.000617777 7 1 -0.000434796 0.000468433 -0.000099969 8 1 0.000179563 -0.000254619 0.000021060 9 1 0.000195133 0.000154643 0.000088788 10 1 -0.000204698 0.000273722 0.000133013 11 6 0.001589019 -0.000607768 -0.001332068 12 6 0.000259134 -0.000127984 0.000034445 13 6 -0.001066368 0.001930164 0.000990898 14 6 -0.001124204 0.000488952 -0.000603823 15 6 0.000858864 -0.002254448 -0.001777354 16 6 0.008284017 0.001659889 -0.000539426 17 1 -0.000002708 -0.000103991 0.000099719 18 1 -0.000037868 -0.000151079 0.000030466 19 1 -0.000311188 0.000216756 0.000152634 20 1 -0.000292300 -0.000036720 -0.000086574 21 1 -0.000024461 0.000130959 0.000025218 22 1 0.000063834 0.000338173 0.000180826 23 1 0.000082517 0.000027376 -0.000052462 24 1 -0.000038960 0.000121245 -0.000430452 25 1 -0.000730054 0.000045624 -0.000201112 26 1 -0.000151231 -0.000060813 -0.000022280 27 1 0.000070354 0.000203487 0.000093831 28 1 0.000247643 -0.000169665 0.000038439 29 1 0.001229753 0.000606411 0.000438538 30 1 -0.000009700 -0.000468456 0.000578028 ------------------------------------------------------------------- Cartesian Forces: Max 0.008284017 RMS 0.001362119 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 = 0.000000264 at pt 33 Maximum DWI gradient std dev = 0.004222555 at pt 71 Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17532 NET REACTION COORDINATE UP TO THIS POINT = 1.75354 # 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 -2.400515 -1.250733 -0.295050 2 6 0 -1.162412 -0.741102 -0.947537 3 6 0 -0.530519 0.405947 -0.554510 4 6 0 -1.235005 1.502902 0.186723 5 6 0 -2.704203 1.130449 0.468393 6 6 0 -2.829262 -0.347110 0.870380 7 1 0 -3.221437 -1.350098 -1.032773 8 1 0 -0.707039 1.715903 1.137236 9 1 0 -3.114390 1.779833 1.261339 10 1 0 -3.865236 -0.579327 1.172935 11 6 0 1.446957 -1.573324 0.481535 12 6 0 2.254274 -0.485249 1.287468 13 6 0 2.925554 0.622738 0.423625 14 6 0 1.976452 1.335080 -0.609486 15 6 0 0.879041 0.349901 -0.838543 16 6 0 1.388693 -0.950704 -0.875357 17 1 0 1.974123 -2.539736 0.475346 18 1 0 1.555963 -0.000593 1.993130 19 1 0 3.363922 1.379966 1.093964 20 1 0 1.588295 2.282183 -0.199534 21 1 0 2.539566 1.588416 -1.523903 22 1 0 3.764911 0.170464 -0.136389 23 1 0 3.030712 -0.985164 1.888453 24 1 0 0.469434 -1.743879 0.961492 25 1 0 -2.203480 -2.279237 0.077348 26 1 0 -2.193088 -0.546636 1.754035 27 1 0 -3.314894 1.318624 -0.435859 28 1 0 -1.189343 2.437795 -0.406686 29 1 0 2.164427 -1.236730 -1.574030 30 1 0 -0.750265 -1.397425 -1.715286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489417 0.000000 3 C 2.511731 1.367289 0.000000 4 C 3.028699 2.515426 1.499679 0.000000 5 C 2.518948 2.807968 2.509211 1.541623 0.000000 6 C 1.535769 2.497687 2.807423 2.536057 1.536364 7 H 1.108162 2.148889 3.248610 3.684113 2.945191 8 H 3.704083 3.254308 2.146894 1.107968 2.186040 9 H 3.480847 3.878720 3.444018 2.182562 1.103954 10 H 2.179719 3.439162 3.882676 3.496628 2.183509 11 C 3.938297 3.089279 2.983506 4.091821 4.954058 12 C 4.975679 4.090776 3.455746 4.164067 5.279001 13 C 5.691519 4.522345 3.598358 4.259232 5.652781 14 C 5.093441 3.778529 2.674176 3.312940 4.807518 15 C 3.689567 2.317261 1.438984 2.617207 3.893196 16 C 3.845109 2.560718 2.372092 3.745929 4.784210 17 H 4.625202 3.885555 4.001360 5.169597 5.946179 18 H 4.738388 4.072522 3.318004 3.648713 4.664021 19 H 6.486807 5.399478 4.339684 4.689172 6.105386 20 H 5.329279 4.155256 2.852305 2.954234 4.494236 21 H 5.828829 4.411745 3.429778 4.144990 5.628152 22 H 6.329095 5.076162 4.322152 5.184492 6.567859 23 H 5.859729 5.068007 4.537138 5.223284 6.275479 24 H 3.171545 2.704233 2.814235 3.747928 4.310091 25 H 1.111451 2.121338 3.226183 3.905699 3.468372 26 H 2.176585 2.898034 3.000155 2.752271 2.174104 27 H 2.730845 3.022824 2.932542 2.178876 1.107260 28 H 3.883895 3.224691 2.141100 1.108262 2.183969 29 H 4.740747 3.421403 3.316707 4.707651 5.786069 30 H 2.182181 1.090900 2.155885 3.502072 3.869945 6 7 8 9 10 6 C 0.000000 7 H 2.186728 0.000000 8 H 2.971710 4.520122 0.000000 9 H 2.181292 3.882123 2.411395 0.000000 10 H 1.103951 2.423575 3.904301 2.477342 0.000000 11 C 4.465517 4.912927 3.986058 5.714686 5.448436 12 C 5.102487 6.009566 3.692833 5.826992 6.121304 13 C 5.853041 6.618056 3.860050 6.206573 6.936948 14 C 5.302326 5.865783 3.224468 5.441918 6.400571 15 C 4.142192 4.443157 2.878423 4.733044 5.236189 16 C 4.604678 4.630074 3.943783 5.683226 5.651300 17 H 5.294919 5.539269 5.073185 6.720821 6.199028 18 H 4.539915 5.813845 2.966495 5.051498 5.513352 19 H 6.433375 7.439302 4.085028 6.492799 7.490380 20 H 5.250972 6.084511 2.715914 4.949925 6.309748 21 H 6.188955 6.485771 4.199805 6.305667 7.279666 22 H 6.690634 7.205877 4.899882 7.201979 7.777896 23 H 5.981879 6.910579 4.672352 6.767626 6.944837 24 H 3.583387 4.213631 3.658561 5.034904 4.493357 25 H 2.180280 1.769719 4.395890 4.325234 2.617525 26 H 1.106966 3.077231 2.776304 2.550296 1.770543 27 H 2.171812 2.736261 3.071378 1.770140 2.548199 28 H 3.475044 4.343907 1.771282 2.630785 4.331124 29 H 5.630586 5.414180 4.930956 6.708568 6.658441 30 H 3.480095 2.564128 4.222744 4.954226 4.325986 11 12 13 14 15 11 C 0.000000 12 C 1.576450 0.000000 13 C 2.648073 1.557073 0.000000 14 C 3.151112 2.643714 1.573386 0.000000 15 C 2.400818 2.666208 2.419860 1.492433 0.000000 16 C 1.494057 2.375645 2.554411 2.375070 1.397381 17 H 1.100862 2.226869 3.302898 4.023813 3.357903 18 H 2.184097 1.104757 2.174320 2.955410 2.932481 19 H 3.573758 2.178943 1.102232 2.197460 3.312137 20 H 3.917750 3.211446 2.220438 1.102601 2.155246 21 H 3.900279 3.505038 2.207801 1.103374 2.181967 22 H 2.965727 2.177006 1.105752 2.186032 2.975477 23 H 2.198552 1.101796 2.177643 3.568571 3.721370 24 H 1.102269 2.208180 3.452926 3.770818 2.791383 25 H 3.739969 4.955235 5.903249 5.568381 4.153693 26 H 3.990397 4.472189 5.416449 5.148996 4.118643 27 H 5.646255 6.102413 6.337677 5.294219 4.323155 28 H 4.881402 4.824193 4.573426 3.358477 2.970525 29 H 2.203045 2.959893 2.833295 2.753160 2.170382 30 H 3.112033 4.344635 4.708252 4.015516 2.544890 16 17 18 19 20 16 C 0.000000 17 H 2.166137 0.000000 18 H 3.026368 2.987603 0.000000 19 H 3.634801 4.204557 2.446050 0.000000 20 H 3.308797 4.884182 3.165421 2.374865 0.000000 21 H 2.862211 4.621511 3.982706 2.752498 1.772056 22 H 2.729378 3.305500 3.073038 1.771286 3.033315 23 H 3.214974 2.351584 1.776294 2.517158 4.137126 24 H 2.201857 1.770259 2.298666 4.260753 4.336935 25 H 3.946689 4.204597 4.795399 6.739380 5.938079 26 H 4.461628 4.793031 3.796144 5.918433 5.110529 27 H 5.240872 6.609912 5.600497 6.852058 5.002555 28 H 4.283439 5.963331 4.386520 4.909499 2.789695 29 H 1.082460 2.435976 3.823989 3.924803 3.821507 30 H 2.340979 3.677776 4.584994 5.703712 4.615829 21 22 23 24 25 21 H 0.000000 22 H 2.331792 0.000000 23 H 4.302175 2.444281 0.000000 24 H 4.644009 3.966134 2.827551 0.000000 25 H 6.326076 6.455108 5.687837 2.865797 0.000000 26 H 6.140141 6.291716 5.243897 3.024986 2.411077 27 H 5.960816 7.178551 7.139788 5.064845 3.800425 28 H 3.984267 5.455133 5.898574 4.702111 4.849037 29 H 2.850385 2.570711 3.578061 3.091775 4.784609 30 H 4.446893 5.033687 5.239530 2.961898 2.470418 26 27 28 29 30 26 H 0.000000 27 H 3.087601 0.000000 28 H 3.818776 2.402366 0.000000 29 H 5.526317 6.152091 5.110049 0.000000 30 H 3.852501 3.948566 4.076044 2.922535 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): 1.7503663 0.6528705 0.5873792 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 415.8477105573 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\TS IRC.chk" B after Tr= -0.000032 0.000302 0.000200 Rot= 1.000000 -0.000034 0.000036 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) = 0.832384481491E-01 A.U. after 14 cycles NFock= 13 Conv=0.40D-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=8.85D-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=2.88D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.18D-04 Max=4.41D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.51D-05 Max=1.13D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.49D-05 Max=2.18D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.90D-06 Max=5.30D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=5.96D-07 Max=8.87D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 72 RMS=1.16D-07 Max=1.33D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 12 RMS=1.64D-08 Max=1.97D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=2.24D-09 Max=1.69D-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 -0.005170438 0.001725338 -0.000798215 2 6 -0.002593697 -0.001544529 0.001271464 3 6 -0.000204521 -0.003176196 -0.000162466 4 6 0.001602773 -0.001992347 0.000354430 5 6 0.000808433 0.001106670 0.000923369 6 6 -0.002322079 0.001306612 0.000540782 7 1 -0.000410722 0.000505120 -0.000116864 8 1 0.000189172 -0.000264125 0.000017716 9 1 0.000214607 0.000157649 0.000094830 10 1 -0.000207324 0.000283148 0.000114333 11 6 0.001818785 -0.000597385 -0.001364955 12 6 0.000303613 -0.000081343 0.000020652 13 6 -0.001145964 0.002079681 0.001099273 14 6 -0.001208968 0.000514784 -0.000489694 15 6 0.000796461 -0.002150641 -0.001688354 16 6 0.007565222 0.001435121 -0.000581816 17 1 0.000047521 -0.000088311 0.000070359 18 1 -0.000039306 -0.000158369 0.000030985 19 1 -0.000333955 0.000231401 0.000166906 20 1 -0.000298070 -0.000032209 -0.000082336 21 1 -0.000034014 0.000130452 0.000032292 22 1 0.000064702 0.000365366 0.000195059 23 1 0.000089430 0.000037050 -0.000052365 24 1 0.000001326 0.000080274 -0.000405423 25 1 -0.000764408 0.000046598 -0.000209475 26 1 -0.000162349 -0.000060469 -0.000022425 27 1 0.000076447 0.000219052 0.000099404 28 1 0.000259322 -0.000170720 0.000038955 29 1 0.001095709 0.000545823 0.000377766 30 1 -0.000037708 -0.000453490 0.000525812 ------------------------------------------------------------------- Cartesian Forces: Max 0.007565222 RMS 0.001310715 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= -0.0000152738 Current lowest Hessian eigenvalue = 0.0000412540 Pt 94 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000195 at pt 33 Maximum DWI gradient std dev = 0.003793916 at pt 47 Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17532 NET REACTION COORDINATE UP TO THIS POINT = 1.92886 # 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 -2.410288 -1.247378 -0.296595 2 6 0 -1.167111 -0.744199 -0.945008 3 6 0 -0.530864 0.399829 -0.554831 4 6 0 -1.231849 1.499059 0.187360 5 6 0 -2.702548 1.132624 0.470155 6 6 0 -2.833681 -0.344547 0.871333 7 1 0 -3.230772 -1.338256 -1.035822 8 1 0 -0.702608 1.709826 1.137640 9 1 0 -3.109318 1.783500 1.263611 10 1 0 -3.870068 -0.572798 1.175333 11 6 0 1.450646 -1.574471 0.478916 12 6 0 2.254899 -0.485357 1.287494 13 6 0 2.923271 0.626851 0.425826 14 6 0 1.974058 1.336084 -0.610329 15 6 0 0.880508 0.345891 -0.841679 16 6 0 1.402460 -0.948156 -0.876487 17 1 0 1.975880 -2.541674 0.476609 18 1 0 1.554994 -0.004256 1.993884 19 1 0 3.356118 1.385523 1.098010 20 1 0 1.581385 2.281594 -0.201326 21 1 0 2.538730 1.591384 -1.523126 22 1 0 3.766506 0.179004 -0.131889 23 1 0 3.032842 -0.984221 1.887277 24 1 0 0.469687 -1.742584 0.952733 25 1 0 -2.221149 -2.278477 0.072602 26 1 0 -2.196848 -0.548021 1.753590 27 1 0 -3.313120 1.323797 -0.433574 28 1 0 -1.183298 2.433932 -0.405828 29 1 0 2.188904 -1.225338 -1.566986 30 1 0 -0.750982 -1.408047 -1.704228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489671 0.000000 3 C 2.512411 1.365961 0.000000 4 C 3.027515 2.513694 1.500177 0.000000 5 C 2.517484 2.807618 2.510736 1.541818 0.000000 6 C 1.535714 2.497253 2.809093 2.536251 1.536286 7 H 1.108111 2.149383 3.246813 3.679976 2.941468 8 H 3.703817 3.251988 2.147102 1.107949 2.185969 9 H 3.479814 3.878070 3.445243 2.182685 1.103936 10 H 2.180042 3.439651 3.884553 3.496982 2.183768 11 C 3.951610 3.093471 2.982092 4.089910 4.957566 12 C 4.985377 4.094046 3.455169 4.160001 5.278464 13 C 5.699253 4.526609 3.597816 4.252368 5.648683 14 C 5.098548 3.782397 2.674750 3.307674 4.804111 15 C 3.696615 2.322007 1.441237 2.617397 3.895914 16 C 3.868186 2.578563 2.378712 3.749695 4.795225 17 H 4.638051 3.889769 4.000009 5.167273 5.948798 18 H 4.745009 4.073630 3.318137 3.645542 4.662715 19 H 6.490649 5.400855 4.337292 4.678847 6.096359 20 H 5.328806 4.154843 2.850895 2.945798 4.485878 21 H 5.835729 4.418419 3.432173 4.141443 5.626244 22 H 6.341489 5.084687 4.323775 5.179576 6.566620 23 H 5.870793 5.071395 4.536462 5.219576 6.275664 24 H 3.178098 2.697647 2.804244 3.740223 4.308454 25 H 1.111416 2.121446 3.228631 3.906618 3.467766 26 H 2.176675 2.895043 3.000454 2.752242 2.174283 27 H 2.728518 3.023827 2.934172 2.178983 1.107281 28 H 3.881942 3.223584 2.141365 1.108250 2.183774 29 H 4.771473 3.446910 3.326074 4.711860 5.799675 30 H 2.181867 1.090996 2.153598 3.501515 3.871894 6 7 8 9 10 6 C 0.000000 7 H 2.186865 0.000000 8 H 2.972010 4.517340 0.000000 9 H 2.181386 3.879111 2.411131 0.000000 10 H 1.103908 2.425661 3.904434 2.477635 0.000000 11 C 4.474613 4.926043 3.982088 5.717078 5.458785 12 C 5.107511 6.018124 3.686208 5.824355 6.126618 13 C 5.855305 6.623467 3.850521 6.199343 6.939048 14 C 5.304168 5.867145 3.218636 5.436225 6.402049 15 C 4.148050 4.447096 2.878242 4.734731 5.242165 16 C 4.622133 4.652355 3.943715 5.691933 5.670133 17 H 5.302363 5.553817 5.068186 6.722034 6.208043 18 H 4.542730 5.819127 2.961080 5.048285 5.515847 19 H 6.431029 7.440385 4.071854 6.479789 7.487240 20 H 5.247859 6.079190 2.708574 4.939315 6.305639 21 H 6.192259 6.489022 4.195232 6.301052 7.282723 22 H 6.696494 7.216721 4.891635 7.197137 7.784041 23 H 5.988106 6.921178 4.666200 6.765749 6.951712 24 H 3.587948 4.220335 3.650699 5.033805 4.500158 25 H 2.180195 1.769734 4.398504 4.325160 2.616159 26 H 1.106949 3.078033 2.776693 2.551210 1.770497 27 H 2.171639 2.730570 3.071239 1.770113 2.548696 28 H 3.474888 4.338023 1.771352 2.630521 4.331193 29 H 5.652217 5.446813 4.928593 6.718374 6.682609 30 H 3.478819 2.569241 4.218968 4.955380 4.326455 11 12 13 14 15 11 C 0.000000 12 C 1.576956 0.000000 13 C 2.649012 1.557627 0.000000 14 C 3.151467 2.645421 1.574051 0.000000 15 C 2.399337 2.667078 2.420411 1.493270 0.000000 16 C 1.493891 2.371423 2.547456 2.369665 1.395781 17 H 1.100617 2.227964 3.307518 4.027212 3.357939 18 H 2.184397 1.104678 2.174692 2.958724 2.935635 19 H 3.574306 2.179170 1.102167 2.197944 3.312382 20 H 3.917788 3.213445 2.220846 1.102482 2.155975 21 H 3.900607 3.506137 2.208304 1.103282 2.182962 22 H 2.968327 2.177379 1.105738 2.186460 2.976682 23 H 2.198913 1.101726 2.177934 3.569716 3.721416 24 H 1.102290 2.208997 3.451367 3.766230 2.783957 25 H 3.760690 4.972549 5.918679 5.579535 4.164552 26 H 3.997824 4.476519 5.418386 5.151157 4.123666 27 H 5.650315 6.102290 6.333789 5.290146 4.325432 28 H 4.877266 4.817758 4.563015 3.349028 2.968025 29 H 2.202870 2.949573 2.818014 2.742669 2.169501 30 H 3.104993 4.340170 4.709361 4.019044 2.545987 16 17 18 19 20 16 C 0.000000 17 H 2.167712 0.000000 18 H 3.025432 2.986262 0.000000 19 H 3.627874 4.208809 2.445019 0.000000 20 H 3.304412 4.886628 3.169346 2.375057 0.000000 21 H 2.856311 4.625786 3.985368 2.753335 1.772020 22 H 2.722797 3.313412 3.072991 1.771090 3.033226 23 H 3.209024 2.352193 1.776438 2.518558 4.139389 24 H 2.201642 1.770270 2.298625 4.258831 4.331482 25 H 3.975056 4.224636 4.808604 6.751464 5.943783 26 H 4.475760 4.797602 3.798650 5.916401 5.109155 27 H 5.253060 6.613911 5.599537 6.843120 4.992744 28 H 4.283244 5.959509 4.381966 4.895609 2.776419 29 H 1.082642 2.440164 3.817418 3.909116 3.812175 30 H 2.352439 3.671094 4.578667 5.703055 4.616503 21 22 23 24 25 21 H 0.000000 22 H 2.331907 0.000000 23 H 4.302177 2.443028 0.000000 24 H 4.639629 3.967105 2.831652 0.000000 25 H 6.338661 6.475572 5.707238 2.881390 0.000000 26 H 6.143258 6.296442 5.249552 3.029647 2.412631 27 H 5.958429 7.177929 7.140345 5.063020 3.798025 28 H 3.976398 5.446127 5.892193 4.692689 4.849003 29 H 2.838701 2.553529 3.564029 3.093903 4.821402 30 H 4.455512 5.039710 5.234105 2.943023 2.464987 26 27 28 29 30 26 H 0.000000 27 H 3.087629 0.000000 28 H 3.818693 2.401938 0.000000 29 H 5.542545 6.168872 5.109823 0.000000 30 H 3.845345 3.955008 4.078424 2.948754 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): 1.7512711 0.6516898 0.5865693 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 415.7670950677 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\TS IRC.chk" B after Tr= -0.000052 0.000322 0.000184 Rot= 1.000000 -0.000043 0.000035 0.000012 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) = 0.825317208585E-01 A.U. after 14 cycles NFock= 13 Conv=0.35D-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=8.84D-03 Max=1.03D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.39D-03 Max=2.84D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.19D-04 Max=4.41D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.53D-05 Max=1.14D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.49D-05 Max=2.18D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.82D-06 Max=5.12D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=5.78D-07 Max=8.45D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 73 RMS=1.10D-07 Max=1.17D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 12 RMS=1.57D-08 Max=1.85D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=2.21D-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 -0.005016797 0.001751875 -0.000825920 2 6 -0.002312783 -0.001761809 0.001323684 3 6 -0.000105300 -0.003156275 -0.000164511 4 6 0.001677270 -0.002006486 0.000310283 5 6 0.000914508 0.001158308 0.000914648 6 6 -0.002284889 0.001360136 0.000452723 7 1 -0.000383141 0.000532064 -0.000130816 8 1 0.000196637 -0.000269228 0.000014685 9 1 0.000231336 0.000158523 0.000099968 10 1 -0.000207681 0.000289957 0.000094380 11 6 0.002026406 -0.000593669 -0.001380855 12 6 0.000341159 -0.000032022 0.000006518 13 6 -0.001223359 0.002206263 0.001191331 14 6 -0.001289236 0.000531080 -0.000384531 15 6 0.000732689 -0.002053343 -0.001580273 16 6 0.006843487 0.001207661 -0.000630169 17 1 0.000098225 -0.000072644 0.000041594 18 1 -0.000040768 -0.000164071 0.000030739 19 1 -0.000354162 0.000243435 0.000178284 20 1 -0.000302319 -0.000028087 -0.000078784 21 1 -0.000043237 0.000128353 0.000038372 22 1 0.000063260 0.000388386 0.000206774 23 1 0.000095218 0.000047052 -0.000051643 24 1 0.000040295 0.000037738 -0.000376424 25 1 -0.000785881 0.000049880 -0.000216146 26 1 -0.000171491 -0.000059573 -0.000023136 27 1 0.000082516 0.000232677 0.000103784 28 1 0.000268769 -0.000170686 0.000038306 29 1 0.000966045 0.000484500 0.000315111 30 1 -0.000056777 -0.000439997 0.000482022 ------------------------------------------------------------------- Cartesian Forces: Max 0.006843487 RMS 0.001259364 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 = 0.000000142 at pt 33 Maximum DWI gradient std dev = 0.003426843 at pt 71 Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17532 NET REACTION COORDINATE UP TO THIS POINT = 2.10418 # 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 -2.420116 -1.243845 -0.298254 2 6 0 -1.171457 -0.747809 -0.942299 3 6 0 -0.531037 0.393531 -0.555146 4 6 0 -1.228434 1.495059 0.187943 5 6 0 -2.700627 1.134980 0.471962 6 6 0 -2.838185 -0.341788 0.872142 7 1 0 -3.239869 -1.325418 -1.039340 8 1 0 -0.697842 1.703435 1.137997 9 1 0 -3.103688 1.787321 1.266093 10 1 0 -3.875085 -0.565879 1.177348 11 6 0 1.454872 -1.575665 0.476171 12 6 0 2.255614 -0.485373 1.287492 13 6 0 2.920745 0.631356 0.428279 14 6 0 1.971413 1.337151 -0.611009 15 6 0 0.881900 0.341905 -0.844712 16 6 0 1.415376 -0.945961 -0.877766 17 1 0 1.978870 -2.543294 0.477260 18 1 0 1.553940 -0.008173 1.994664 19 1 0 3.347569 1.391578 1.102471 20 1 0 1.574111 2.281081 -0.203115 21 1 0 2.537646 1.594402 -1.522191 22 1 0 3.768137 0.188365 -0.126980 23 1 0 3.035185 -0.983005 1.886081 24 1 0 0.470886 -1.742233 0.944296 25 1 0 -2.239882 -2.277675 0.067563 26 1 0 -2.200946 -0.549439 1.753109 27 1 0 -3.311142 1.329478 -0.431118 28 1 0 -1.176816 2.429933 -0.404964 29 1 0 2.211236 -1.214846 -1.560965 30 1 0 -0.752142 -1.418721 -1.693606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489964 0.000000 3 C 2.513089 1.364802 0.000000 4 C 3.026233 2.512201 1.500636 0.000000 5 C 2.516093 2.807737 2.512333 1.541971 0.000000 6 C 1.535680 2.497004 2.810832 2.536421 1.536199 7 H 1.108087 2.149739 3.244534 3.675212 2.937409 8 H 3.703445 3.249699 2.147185 1.107949 2.185838 9 H 3.478853 3.877808 3.446461 2.182751 1.103925 10 H 2.180361 3.440291 3.886472 3.497306 2.183997 11 C 3.965523 3.097581 2.980802 4.088099 4.961429 12 C 4.995230 4.097030 3.454448 4.155685 5.277780 13 C 5.706928 4.530640 3.597011 4.244931 5.644056 14 C 5.103419 3.786086 2.675032 3.301860 4.800172 15 C 3.703583 2.326645 1.443227 2.617184 3.898345 16 C 3.890446 2.595214 2.384711 3.752872 4.805576 17 H 4.651996 3.894030 3.998804 5.165152 5.952093 18 H 4.751577 4.074384 3.318136 3.642191 4.661197 19 H 6.494127 5.401821 4.334441 4.667642 6.086383 20 H 5.328040 4.154361 2.849284 2.936838 4.476903 21 H 5.842352 4.424893 3.434251 4.137365 5.623808 22 H 6.354136 5.093207 4.325311 5.174200 6.565037 23 H 5.882148 5.074533 4.535678 5.215642 6.275757 24 H 3.185941 2.691730 2.795293 3.733607 4.308126 25 H 1.111356 2.121754 3.231603 3.907818 3.467281 26 H 2.176770 2.892131 3.000972 2.752362 2.174461 27 H 2.726457 3.025669 2.936045 2.179065 1.107299 28 H 3.879926 3.222857 2.141616 1.108239 2.183553 29 H 4.800490 3.470372 3.334458 4.715251 5.812131 30 H 2.181680 1.091059 2.151566 3.501028 3.873973 6 7 8 9 10 6 C 0.000000 7 H 2.186925 0.000000 8 H 2.972320 4.514050 0.000000 9 H 2.181466 3.875914 2.410714 0.000000 10 H 1.103870 2.427778 3.904639 2.477999 0.000000 11 C 4.484371 4.939635 3.978026 5.719626 5.469895 12 C 5.112722 6.026621 3.679149 5.821316 6.132217 13 C 5.857414 6.628427 3.840213 6.191283 6.941022 14 C 5.305733 5.867725 3.212182 5.429808 6.403224 15 C 4.153800 4.450486 2.877583 4.735994 5.248019 16 C 4.638964 4.673479 3.943133 5.699904 5.688316 17 H 5.310986 5.569428 5.063207 6.723755 6.218447 18 H 4.545560 5.824167 2.955335 5.044613 5.518456 19 H 6.428154 7.440683 4.057570 6.465455 7.483581 20 H 5.244424 6.072933 2.700746 4.927898 6.301159 21 H 6.195258 6.491392 4.190092 6.295744 7.285427 22 H 6.702447 7.227454 4.882681 7.191613 7.790314 23 H 5.994640 6.931929 4.659622 6.763494 6.959032 24 H 3.593940 4.228268 3.643635 5.033775 4.508391 25 H 2.180131 1.769747 4.401471 4.325139 2.614528 26 H 1.106931 3.078844 2.777251 2.551974 1.770455 27 H 2.171475 2.724607 3.071042 1.770080 2.549034 28 H 3.474706 4.331429 1.771425 2.630251 4.331196 29 H 5.672644 5.477122 4.925799 6.727085 6.705432 30 H 3.477704 2.574016 4.215304 4.956641 4.326950 11 12 13 14 15 11 C 0.000000 12 C 1.577392 0.000000 13 C 2.649909 1.558118 0.000000 14 C 3.151709 2.647012 1.574642 0.000000 15 C 2.397937 2.667916 2.420987 1.494045 0.000000 16 C 1.493731 2.367801 2.541617 2.364939 1.394378 17 H 1.100400 2.228923 3.311786 4.030166 3.357875 18 H 2.184643 1.104608 2.175021 2.962045 2.938750 19 H 3.574785 2.179346 1.102113 2.198359 3.312531 20 H 3.917925 3.215529 2.221188 1.102375 2.156665 21 H 3.900664 3.507040 2.208746 1.103200 2.183855 22 H 2.970991 2.177700 1.105724 2.186826 2.978100 23 H 2.199200 1.101669 2.178174 3.570741 3.721458 24 H 1.102322 2.209691 3.449929 3.762069 2.777249 25 H 3.782986 4.990997 5.935035 5.591281 4.176118 26 H 4.006085 4.481276 5.420441 5.153335 4.128815 27 H 5.654902 6.102137 6.329483 5.285622 4.327581 28 H 4.873089 4.810925 4.551833 3.338858 2.965055 29 H 2.202771 2.940715 2.805166 2.733609 2.168784 30 H 3.098947 4.336436 4.711190 4.023008 2.547649 16 17 18 19 20 16 C 0.000000 17 H 2.169122 0.000000 18 H 3.024814 2.984948 0.000000 19 H 3.621988 4.212772 2.443853 0.000000 20 H 3.300629 4.888899 3.173535 2.375063 0.000000 21 H 2.851003 4.629316 3.988007 2.754263 1.771973 22 H 2.717694 3.320925 3.072893 1.770917 3.032986 23 H 3.203748 2.352675 1.776562 2.519975 4.141706 24 H 2.201368 1.770264 2.298530 4.256889 4.326744 25 H 4.003501 4.246913 4.822597 6.764175 5.949963 26 H 4.489602 4.803552 3.801380 5.914128 5.107809 27 H 5.264702 6.618741 5.598460 6.833314 4.982292 28 H 4.282484 5.955641 4.377169 4.880636 2.762336 29 H 1.082798 2.443998 3.811902 3.895971 3.804101 30 H 2.363732 3.665480 4.572854 5.702934 4.617526 21 22 23 24 25 21 H 0.000000 22 H 2.331880 0.000000 23 H 4.301964 2.441668 0.000000 24 H 4.635536 3.968212 2.835315 0.000000 25 H 6.351777 6.497345 5.727958 2.898900 0.000000 26 H 6.146373 6.301511 5.255733 3.035725 2.414411 27 H 5.955581 7.177104 7.140927 5.062697 3.795765 28 H 3.967812 5.436401 5.885404 4.684271 4.849223 29 H 2.828413 2.539538 3.551727 3.095688 4.857381 30 H 4.464414 5.046777 5.229517 2.925574 2.460262 26 27 28 29 30 26 H 0.000000 27 H 3.087670 0.000000 28 H 3.818741 2.401465 0.000000 29 H 5.558165 6.184399 5.108781 0.000000 30 H 3.838559 3.961686 4.080819 2.973342 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): 1.7520323 0.6505664 0.5857870 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 415.6873891476 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\TS IRC.chk" B after Tr= -0.000067 0.000339 0.000168 Rot= 1.000000 -0.000051 0.000034 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) = 0.818520163963E-01 A.U. after 13 cycles NFock= 12 Conv=0.89D-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=8.83D-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=2.80D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.20D-04 Max=4.41D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.54D-05 Max=1.14D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.49D-05 Max=2.18D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.76D-06 Max=4.94D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=5.60D-07 Max=8.01D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 72 RMS=1.05D-07 Max=1.04D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 8 RMS=1.52D-08 Max=1.74D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=2.19D-09 Max=1.34D-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 -0.004835990 0.001765647 -0.000853413 2 6 -0.002060532 -0.001924531 0.001361062 3 6 -0.000026826 -0.003120922 -0.000146017 4 6 0.001735165 -0.001996620 0.000274938 5 6 0.001009366 0.001201097 0.000899505 6 6 -0.002230782 0.001401529 0.000358381 7 1 -0.000353798 0.000549620 -0.000141827 8 1 0.000201909 -0.000270241 0.000012197 9 1 0.000244932 0.000157563 0.000104172 10 1 -0.000206219 0.000294436 0.000074218 11 6 0.002209405 -0.000598022 -0.001383163 12 6 0.000370118 0.000016500 -0.000007688 13 6 -0.001297907 0.002307547 0.001263974 14 6 -0.001364215 0.000537649 -0.000293286 15 6 0.000668627 -0.001966994 -0.001460093 16 6 0.006157395 0.000988587 -0.000679637 17 1 0.000146921 -0.000057840 0.000014987 18 1 -0.000042431 -0.000168325 0.000029617 19 1 -0.000371584 0.000252637 0.000186572 20 1 -0.000305179 -0.000024496 -0.000076285 21 1 -0.000052101 0.000124777 0.000043055 22 1 0.000059776 0.000406948 0.000215822 23 1 0.000099713 0.000057087 -0.000050297 24 1 0.000076468 -0.000004016 -0.000346236 25 1 -0.000795867 0.000054954 -0.000220995 26 1 -0.000178705 -0.000058217 -0.000024398 27 1 0.000088395 0.000244201 0.000106989 28 1 0.000275839 -0.000169607 0.000036824 29 1 0.000846735 0.000426455 0.000254856 30 1 -0.000068627 -0.000427405 0.000446167 ------------------------------------------------------------------- Cartesian Forces: Max 0.006157395 RMS 0.001210881 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 96 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000102 at pt 33 Maximum DWI gradient std dev = 0.003157087 at pt 71 Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17532 NET REACTION COORDINATE UP TO THIS POINT = 2.27950 # 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 -2.429923 -1.240158 -0.300030 2 6 0 -1.175472 -0.751849 -0.939431 3 6 0 -0.531064 0.387090 -0.555415 4 6 0 -1.224788 1.490951 0.188485 5 6 0 -2.698451 1.137504 0.473802 6 6 0 -2.842735 -0.338851 0.872783 7 1 0 -3.248646 -1.311769 -1.043280 8 1 0 -0.692789 1.696823 1.138317 9 1 0 -3.097557 1.791252 1.268769 10 1 0 -3.880244 -0.558617 1.178950 11 6 0 1.459610 -1.576922 0.473325 12 6 0 2.256406 -0.485295 1.287461 13 6 0 2.917972 0.636213 0.430953 14 6 0 1.968520 1.338263 -0.611542 15 6 0 0.883209 0.337933 -0.847605 16 6 0 1.427428 -0.944129 -0.879198 17 1 0 1.983108 -2.544601 0.477315 18 1 0 1.552790 -0.012319 1.995448 19 1 0 3.338319 1.398079 1.107288 20 1 0 1.566506 2.280636 -0.204923 21 1 0 2.536306 1.597430 -1.521128 22 1 0 3.769756 0.198469 -0.121713 23 1 0 3.037716 -0.981502 1.884884 24 1 0 0.473018 -1.742861 0.936245 25 1 0 -2.259435 -2.276789 0.062271 26 1 0 -2.205350 -0.550875 1.752579 27 1 0 -3.308958 1.335632 -0.428514 28 1 0 -1.169944 2.425828 -0.404113 29 1 0 2.231481 -1.205256 -1.555988 30 1 0 -0.753607 -1.429443 -1.683333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490278 0.000000 3 C 2.513727 1.363786 0.000000 4 C 3.024889 2.510932 1.501049 0.000000 5 C 2.514795 2.808264 2.513956 1.542081 0.000000 6 C 1.535662 2.496890 2.812572 2.536571 1.536108 7 H 1.108087 2.149965 3.241818 3.669944 2.933119 8 H 3.703017 3.247463 2.147157 1.107965 2.185657 9 H 3.477975 3.877876 3.447637 2.182764 1.103923 10 H 2.180667 3.441028 3.888365 3.497598 2.184191 11 C 3.979945 3.101658 2.979670 4.086438 4.965640 12 C 5.005160 4.099742 3.453583 4.151146 5.276942 13 C 5.714463 4.534419 3.595947 4.236960 5.638913 14 C 5.107993 3.789559 2.675033 3.295538 4.795716 15 C 3.710398 2.331141 1.444977 2.616598 3.900476 16 C 3.911806 2.610687 2.390120 3.755504 4.815255 17 H 4.666978 3.898430 3.997800 5.163304 5.956081 18 H 4.758026 4.074780 3.317964 3.638665 4.659458 19 H 6.497188 5.402365 4.331144 4.655617 6.075508 20 H 5.326958 4.153782 2.847483 2.927404 4.467357 21 H 5.848625 4.431114 3.436027 4.132789 5.620850 22 H 6.366904 5.101670 4.326746 5.168385 6.563088 23 H 5.893711 5.077445 4.534787 5.211500 6.275743 24 H 3.195020 2.686593 2.787458 3.728167 4.309126 25 H 1.111275 2.122222 3.234974 3.909257 3.466913 26 H 2.176866 2.889284 3.001641 2.752626 2.174636 27 H 2.724684 3.028263 2.938116 2.179122 1.107315 28 H 3.877864 3.222456 2.141847 1.108230 2.183311 29 H 4.827768 3.491855 3.341912 4.717894 5.823470 30 H 2.181603 1.091097 2.149771 3.500631 3.876192 6 7 8 9 10 6 C 0.000000 7 H 2.186923 0.000000 8 H 2.972666 4.510365 0.000000 9 H 2.181531 3.872614 2.410154 0.000000 10 H 1.103838 2.429909 3.904936 2.478416 0.000000 11 C 4.494726 4.953592 3.973971 5.722333 5.481687 12 C 5.118070 6.034982 3.671735 5.817898 6.138047 13 C 5.859327 6.632886 3.829211 6.182447 6.942828 14 C 5.306986 5.867528 3.205173 5.422721 6.404065 15 C 4.159379 4.453317 2.876497 4.736842 5.253685 16 C 4.655115 4.693373 3.942121 5.707150 5.705784 17 H 5.320761 5.585995 5.058363 6.726008 6.230194 18 H 4.548367 5.828913 2.949317 5.040502 5.521138 19 H 6.424745 7.440183 4.042282 6.449896 7.479401 20 H 5.240665 6.065798 2.692498 4.915765 6.296312 21 H 6.197909 6.492877 4.184445 6.289794 7.287734 22 H 6.708410 7.237960 4.873094 7.185428 7.796627 23 H 6.001421 6.942735 4.652683 6.760868 6.966731 24 H 3.601318 4.237351 3.637495 5.034832 4.517989 25 H 2.180086 1.769758 4.404753 4.325164 2.612683 26 H 1.106913 3.079652 2.778004 2.552580 1.770418 27 H 2.171320 2.718512 3.070791 1.770043 2.549213 28 H 3.474499 4.324253 1.771500 2.630003 4.331134 29 H 5.691860 5.505090 4.922673 6.734758 6.726902 30 H 3.476719 2.578514 4.211763 4.958012 4.327454 11 12 13 14 15 11 C 0.000000 12 C 1.577767 0.000000 13 C 2.650770 1.558543 0.000000 14 C 3.151861 2.648481 1.575160 0.000000 15 C 2.396615 2.668685 2.421558 1.494753 0.000000 16 C 1.493580 2.364771 2.536868 2.360875 1.393146 17 H 1.100213 2.229746 3.315675 4.032673 3.357706 18 H 2.184839 1.104549 2.175308 2.965350 2.941763 19 H 3.575204 2.179472 1.102071 2.198705 3.312564 20 H 3.918188 3.217692 2.221469 1.102280 2.157320 21 H 3.900465 3.507742 2.209123 1.103130 2.184650 22 H 2.973693 2.177964 1.105710 2.187125 2.979685 23 H 2.199418 1.101627 2.178361 3.571643 3.721465 24 H 1.102359 2.210271 3.448640 3.758389 2.771295 25 H 3.806583 5.010325 5.952063 5.603412 4.188180 26 H 4.015121 4.486413 5.422574 5.155492 4.134021 27 H 5.659993 6.101935 6.324755 5.280651 4.329584 28 H 4.868927 4.803741 4.539946 3.328029 2.961659 29 H 2.202733 2.933286 2.794676 2.725916 2.168197 30 H 3.093744 4.333267 4.713559 4.027270 2.549750 16 17 18 19 20 16 C 0.000000 17 H 2.170349 0.000000 18 H 3.024496 2.983682 0.000000 19 H 3.617121 4.216419 2.442574 0.000000 20 H 3.297438 4.891004 3.177965 2.374895 0.000000 21 H 2.846262 4.632086 3.990602 2.755274 1.771913 22 H 2.714003 3.327969 3.072741 1.770775 3.032598 23 H 3.199151 2.353025 1.776667 2.521393 4.144067 24 H 2.201068 1.770247 2.298390 4.254963 4.322789 25 H 4.031787 4.271201 4.837154 6.777283 5.956453 26 H 4.503107 4.810865 3.804293 5.911606 5.106483 27 H 5.275772 6.624401 5.597245 6.822673 4.971234 28 H 4.281198 5.951791 4.372154 4.864672 2.747529 29 H 1.082929 2.447418 3.807417 3.885291 3.797238 30 H 2.374674 3.660817 4.567400 5.703184 4.618799 21 22 23 24 25 21 H 0.000000 22 H 2.331706 0.000000 23 H 4.301537 2.440214 0.000000 24 H 4.631779 3.969447 2.838531 0.000000 25 H 6.365207 6.520114 5.749738 2.918083 0.000000 26 H 6.149445 6.306851 5.262383 3.043170 2.416371 27 H 5.952264 7.176033 7.141511 5.063894 3.793673 28 H 3.958567 5.426003 5.878248 4.676948 4.849650 29 H 2.819430 2.528612 3.541141 3.097166 4.892369 30 H 4.473455 5.054658 5.225605 2.909472 2.456144 26 27 28 29 30 26 H 0.000000 27 H 3.087722 0.000000 28 H 3.818920 2.400938 0.000000 29 H 5.573177 6.198691 5.106983 0.000000 30 H 3.832092 3.968630 4.083240 2.996203 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): 1.7526493 0.6495090 0.5850369 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 415.6094592768 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\TS IRC.chk" B after Tr= -0.000077 0.000352 0.000151 Rot= 1.000000 -0.000058 0.000032 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) = 0.811969720956E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-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=8.82D-03 Max=1.02D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.37D-03 Max=2.77D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.20D-04 Max=4.42D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.55D-05 Max=1.15D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.49D-05 Max=2.17D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.72D-06 Max=4.77D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=5.42D-07 Max=7.59D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 72 RMS=1.01D-07 Max=9.71D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 5 RMS=1.48D-08 Max=1.62D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=2.18D-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 -0.004639709 0.001768254 -0.000879212 2 6 -0.001839610 -0.002037712 0.001385731 3 6 0.000033013 -0.003072291 -0.000110625 4 6 0.001776161 -0.001966321 0.000249167 5 6 0.001090322 0.001235099 0.000879879 6 6 -0.002166107 0.001431875 0.000262219 7 1 -0.000324148 0.000558721 -0.000150138 8 1 0.000205033 -0.000267731 0.000010385 9 1 0.000255237 0.000155116 0.000107438 10 1 -0.000203399 0.000296871 0.000054650 11 6 0.002366889 -0.000610306 -0.001375298 12 6 0.000389864 0.000061389 -0.000021695 13 6 -0.001368450 0.002382882 0.001316107 14 6 -0.001432674 0.000535067 -0.000218633 15 6 0.000605356 -0.001893254 -0.001334318 16 6 0.005531781 0.000786114 -0.000725495 17 1 0.000191747 -0.000044403 -0.000008533 18 1 -0.000044398 -0.000171262 0.000027590 19 1 -0.000386121 0.000258961 0.000191828 20 1 -0.000306717 -0.000021479 -0.000074946 21 1 -0.000060508 0.000119906 0.000046136 22 1 0.000054658 0.000421056 0.000222250 23 1 0.000102855 0.000066854 -0.000048360 24 1 0.000108991 -0.000043244 -0.000316975 25 1 -0.000796148 0.000061223 -0.000224026 26 1 -0.000184174 -0.000056463 -0.000026080 27 1 0.000093903 0.000253556 0.000109085 28 1 0.000280508 -0.000167586 0.000034838 29 1 0.000740950 0.000374246 0.000199980 30 1 -0.000075107 -0.000415139 0.000417050 ------------------------------------------------------------------- Cartesian Forces: Max 0.005531781 RMS 0.001166563 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 = 0.000000074 at pt 33 Maximum DWI gradient std dev = 0.003007794 at pt 71 Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17533 NET REACTION COORDINATE UP TO THIS POINT = 2.45483 # 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 -2.439645 -1.236343 -0.301917 2 6 0 -1.179181 -0.756232 -0.936429 3 6 0 -0.530975 0.380546 -0.555604 4 6 0 -1.220945 1.486783 0.189000 5 6 0 -2.696042 1.140180 0.475661 6 6 0 -2.847300 -0.335756 0.873244 7 1 0 -3.257041 -1.297502 -1.047584 8 1 0 -0.687502 1.690082 1.138612 9 1 0 -3.090994 1.795252 1.271619 10 1 0 -3.885504 -0.551064 1.180123 11 6 0 1.464825 -1.578256 0.470402 12 6 0 2.257257 -0.485125 1.287398 13 6 0 2.914955 0.641375 0.433809 14 6 0 1.965386 1.339400 -0.611952 15 6 0 0.884427 0.333964 -0.850329 16 6 0 1.438646 -0.942649 -0.880775 17 1 0 1.988561 -2.545614 0.476814 18 1 0 1.551534 -0.016661 1.996211 19 1 0 3.328424 1.404959 1.112392 20 1 0 1.558609 2.280250 -0.206773 21 1 0 2.534710 1.600424 -1.519971 22 1 0 3.771316 0.209218 -0.116145 23 1 0 3.040404 -0.979707 1.883704 24 1 0 0.476035 -1.744459 0.928604 25 1 0 -2.279571 -2.275784 0.056768 26 1 0 -2.210022 -0.552317 1.751990 27 1 0 -3.306572 1.342215 -0.425790 28 1 0 -1.162740 2.421645 -0.403288 29 1 0 2.249786 -1.196520 -1.552019 30 1 0 -0.755270 -1.440190 -1.673336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490597 0.000000 3 C 2.514300 1.362888 0.000000 4 C 3.023515 2.509871 1.501417 0.000000 5 C 2.513608 2.809135 2.515565 1.542148 0.000000 6 C 1.535657 2.496865 2.814259 2.536705 1.536014 7 H 1.108105 2.150077 3.238723 3.664297 2.928701 8 H 3.702578 3.245303 2.147033 1.107996 2.185436 9 H 3.477188 3.878217 3.448744 2.182728 1.103927 10 H 2.180954 3.441812 3.890181 3.497860 2.184351 11 C 3.994779 3.105747 2.978726 4.084973 4.970185 12 C 5.015090 4.102196 3.452575 4.146418 5.275955 13 C 5.721788 4.537930 3.594635 4.228512 5.633281 14 C 5.112227 3.792791 2.674770 3.288761 4.790773 15 C 3.716998 2.335470 1.446511 2.615681 3.902306 16 C 3.932235 2.625046 2.394992 3.757656 4.824287 17 H 4.682907 3.903041 3.997044 5.161782 5.960754 18 H 4.764296 4.074818 3.317585 3.634968 4.657494 19 H 6.499797 5.402491 4.327423 4.642855 6.063805 20 H 5.325553 4.153085 2.845509 2.917558 4.457301 21 H 5.854495 4.437042 3.437519 4.127764 5.617396 22 H 6.379670 5.110027 4.328069 5.162165 6.560766 23 H 5.905399 5.080157 4.533791 5.207177 6.275614 24 H 3.205238 2.682290 2.780753 3.723934 4.311424 25 H 1.111178 2.122813 3.238623 3.910893 3.466660 26 H 2.176959 2.886487 3.002403 2.753024 2.174805 27 H 2.723209 3.031506 2.940340 2.179153 1.107329 28 H 3.875776 3.222331 2.142059 1.108224 2.183053 29 H 4.853360 3.511498 3.348524 4.719876 5.833770 30 H 2.181619 1.091115 2.148188 3.500331 3.878542 6 7 8 9 10 6 C 0.000000 7 H 2.186875 0.000000 8 H 2.973074 4.506400 0.000000 9 H 2.181578 3.869289 2.409466 0.000000 10 H 1.103812 2.432039 3.905339 2.478873 0.000000 11 C 4.505608 4.967808 3.970019 5.725206 5.494074 12 C 5.123508 6.043143 3.664051 5.814134 6.144051 13 C 5.861013 6.636815 3.817621 6.172907 6.944432 14 C 5.307909 5.866581 3.197697 5.415036 6.404553 15 C 4.164735 4.455597 2.875048 4.737298 5.259111 16 C 4.670571 4.712029 3.940774 5.713715 5.722518 17 H 5.331621 5.603384 5.053752 6.728797 6.243198 18 H 4.551111 5.833321 2.943082 5.035983 5.523854 19 H 6.420814 7.438894 4.026121 6.433243 7.474716 20 H 5.236598 6.057868 2.683911 4.903028 6.291120 21 H 6.200186 6.493498 4.178367 6.283270 7.289620 22 H 6.714310 7.248144 4.862965 7.178628 7.802899 23 H 6.008391 6.953507 4.645452 6.757891 6.974738 24 H 3.609995 4.247463 3.632354 5.036954 4.528849 25 H 2.180059 1.769768 4.408306 4.325228 2.610672 26 H 1.106895 3.080448 2.778966 2.553027 1.770388 27 H 2.171176 2.712414 3.070487 1.770003 2.549239 28 H 3.474268 4.316628 1.771579 2.629799 4.331008 29 H 5.709912 5.530804 4.919312 6.741481 6.747073 30 H 3.475835 2.582786 4.208354 4.959480 4.327948 11 12 13 14 15 11 C 0.000000 12 C 1.578090 0.000000 13 C 2.651599 1.558905 0.000000 14 C 3.151947 2.649833 1.575607 0.000000 15 C 2.395366 2.669354 2.422098 1.495392 0.000000 16 C 1.493439 2.362293 2.533131 2.357429 1.392059 17 H 1.100056 2.230439 3.319180 4.034759 3.357439 18 H 2.184992 1.104499 2.175552 2.968618 2.944616 19 H 3.575573 2.179551 1.102039 2.198984 3.312465 20 H 3.918601 3.219931 2.221696 1.102196 2.157943 21 H 3.900032 3.508250 2.209439 1.103069 2.185355 22 H 2.976408 2.178169 1.105696 2.187355 2.981396 23 H 2.199576 1.101596 2.178495 3.572426 3.721413 24 H 1.102397 2.210748 3.447515 3.755219 2.766087 25 H 3.831205 5.030280 5.969512 5.615728 4.200535 26 H 4.024863 4.491875 5.424748 5.157601 4.139224 27 H 5.665557 6.101670 6.319612 5.275245 4.331429 28 H 4.864837 4.796260 4.527438 3.316620 2.957897 29 H 2.202742 2.927188 2.786364 2.719467 2.167708 30 H 3.089255 4.330521 4.716304 4.031703 2.552170 16 17 18 19 20 16 C 0.000000 17 H 2.171394 0.000000 18 H 3.024441 2.982476 0.000000 19 H 3.613203 4.219741 2.441205 0.000000 20 H 3.294807 4.892966 3.182608 2.374569 0.000000 21 H 2.842033 4.634119 3.993136 2.756360 1.771842 22 H 2.711606 3.334504 3.072540 1.770664 3.032072 23 H 3.195208 2.353248 1.776753 2.522798 4.146461 24 H 2.200767 1.770226 2.298210 4.253086 4.319646 25 H 4.059726 4.297231 4.852055 6.790568 5.963097 26 H 4.516259 4.819482 3.807345 5.908841 5.105172 27 H 5.286276 6.630863 5.595876 6.811249 4.959624 28 H 4.279449 5.948020 4.366946 4.847834 2.732097 29 H 1.083036 2.450399 3.803888 3.876885 3.791483 30 H 2.385156 3.657009 4.562165 5.703657 4.620230 21 22 23 24 25 21 H 0.000000 22 H 2.331389 0.000000 23 H 4.300908 2.438683 0.000000 24 H 4.628381 3.970798 2.841312 0.000000 25 H 6.378746 6.543574 5.772317 2.938667 0.000000 26 H 6.152440 6.312391 5.269439 3.051896 2.418460 27 H 5.948486 7.174682 7.142073 5.066563 3.791769 28 H 3.948737 5.414998 5.870772 4.670755 4.850238 29 H 2.811603 2.520494 3.532178 3.098374 4.926264 30 H 4.482503 5.063139 5.222234 2.894613 2.452544 26 27 28 29 30 26 H 0.000000 27 H 3.087782 0.000000 28 H 3.819224 2.400352 0.000000 29 H 5.587608 6.211818 5.104512 0.000000 30 H 3.825896 3.975839 4.085686 3.017359 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): 1.7531270 0.6485224 0.5843214 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 415.5339536266 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\TS IRC.chk" B after Tr= -0.000083 0.000362 0.000134 Rot= 1.000000 -0.000063 0.000031 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) = 0.805640123465E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-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=8.81D-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=2.74D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.21D-04 Max=4.41D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.55D-05 Max=1.15D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.49D-05 Max=2.17D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.68D-06 Max=4.62D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=5.25D-07 Max=7.20D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 71 RMS=9.69D-08 Max=9.23D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 5 RMS=1.45D-08 Max=1.50D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=2.18D-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 -0.004436871 0.001761572 -0.000901884 2 6 -0.001649670 -0.002108049 0.001399829 3 6 0.000077073 -0.003012785 -0.000062790 4 6 0.001800803 -0.001920039 0.000232644 5 6 0.001155888 0.001260509 0.000857256 6 6 -0.002096182 0.001452464 0.000168060 7 1 -0.000295230 0.000560703 -0.000156077 8 1 0.000206144 -0.000262409 0.000009286 9 1 0.000262321 0.000151532 0.000109795 10 1 -0.000199636 0.000297557 0.000036243 11 6 0.002499293 -0.000629205 -0.001360181 12 6 0.000400713 0.000100780 -0.000035268 13 6 -0.001433608 0.002433161 0.001348456 14 6 -0.001493245 0.000524516 -0.000161146 15 6 0.000544264 -0.001831769 -0.001208530 16 6 0.004978808 0.000605471 -0.000764251 17 1 0.000231583 -0.000032547 -0.000028612 18 1 -0.000046671 -0.000173058 0.000024722 19 1 -0.000397802 0.000262544 0.000194351 20 1 -0.000306950 -0.000019030 -0.000074742 21 1 -0.000068328 0.000113972 0.000047606 22 1 0.000048388 0.000430950 0.000226271 23 1 0.000104652 0.000076098 -0.000045890 24 1 0.000137503 -0.000078849 -0.000290003 25 1 -0.000788613 0.000068039 -0.000225279 26 1 -0.000188176 -0.000054391 -0.000028029 27 1 0.000098882 0.000260761 0.000110167 28 1 0.000282891 -0.000164795 0.000032632 29 1 0.000649662 0.000329078 0.000152095 30 1 -0.000077885 -0.000402782 0.000393269 ------------------------------------------------------------------- Cartesian Forces: Max 0.004978808 RMS 0.001126609 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 = 0.000000054 at pt 33 Maximum DWI gradient std dev = 0.002969637 at pt 71 Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17534 NET REACTION COORDINATE UP TO THIS POINT = 2.63018 # 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 -2.449230 -1.232425 -0.303908 2 6 0 -1.182618 -0.760877 -0.933313 3 6 0 -0.530793 0.373936 -0.555682 4 6 0 -1.216939 1.482596 0.189504 5 6 0 -2.693428 1.142990 0.477527 6 6 0 -2.851856 -0.332526 0.873516 7 1 0 -3.265012 -1.282797 -1.052195 8 1 0 -0.682036 1.683291 1.138897 9 1 0 -3.084076 1.799282 1.274617 10 1 0 -3.890833 -0.543271 1.180869 11 6 0 1.470474 -1.579681 0.467420 12 6 0 2.258149 -0.484871 1.287305 13 6 0 2.911702 0.646788 0.436809 14 6 0 1.962027 1.340544 -0.612267 15 6 0 0.885550 0.329990 -0.852869 16 6 0 1.449094 -0.941498 -0.882483 17 1 0 1.995158 -2.546361 0.475812 18 1 0 1.550162 -0.021170 1.996926 19 1 0 3.317950 1.412146 1.117715 20 1 0 1.550466 2.279915 -0.208690 21 1 0 2.532865 1.603347 -1.518757 22 1 0 3.772781 0.220512 -0.110335 23 1 0 3.043217 -0.977624 1.882561 24 1 0 0.479869 -1.746988 0.921369 25 1 0 -2.300075 -2.274632 0.051101 26 1 0 -2.214931 -0.553752 1.751334 27 1 0 -3.303996 1.349176 -0.422971 28 1 0 -1.155269 2.417414 -0.402496 29 1 0 2.266349 -1.188551 -1.548978 30 1 0 -0.757051 -1.450927 -1.663559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490910 0.000000 3 C 2.514793 1.362087 0.000000 4 C 3.022141 2.508998 1.501741 0.000000 5 C 2.512542 2.810289 2.517133 1.542177 0.000000 6 C 1.535660 2.496892 2.815853 2.536827 1.535921 7 H 1.108138 2.150092 3.235311 3.658390 2.924243 8 H 3.702170 3.243239 2.146832 1.108037 2.185185 9 H 3.476495 3.878777 3.449763 2.182650 1.103937 10 H 2.181218 3.442607 3.891882 3.498092 2.184477 11 C 4.009939 3.109886 2.977990 4.083744 4.975049 12 C 5.024959 4.104412 3.451427 4.141537 5.274826 13 C 5.728848 4.541169 3.593086 4.219646 5.627199 14 C 5.116096 3.795765 2.674263 3.281591 4.785388 15 C 3.723340 2.339612 1.447854 2.614480 3.903846 16 C 3.951749 2.638392 2.399400 3.759405 4.832723 17 H 4.699679 3.907921 3.996567 5.160624 5.966083 18 H 4.770336 4.074500 3.316970 3.631106 4.655308 19 H 6.501933 5.402209 4.323305 4.629445 6.051360 20 H 5.323830 4.152258 2.843378 2.907371 4.446812 21 H 5.859926 4.442648 3.438745 4.122350 5.613486 22 H 6.392333 5.118242 4.329275 5.155586 6.558080 23 H 5.917140 5.082697 4.532692 5.202697 6.275366 24 H 3.216473 2.678828 2.775147 3.720887 4.314948 25 H 1.111069 2.123496 3.242446 3.912685 3.466512 26 H 2.177042 2.883729 3.003206 2.753545 2.174965 27 H 2.722033 3.035296 2.942679 2.179159 1.107341 28 H 3.873678 3.222429 2.142251 1.108220 2.182781 29 H 4.877377 3.529493 3.354401 4.721297 5.843132 30 H 2.181711 1.091117 2.146790 3.500128 3.881006 6 7 8 9 10 6 C 0.000000 7 H 2.186796 0.000000 8 H 2.973561 4.502258 0.000000 9 H 2.181608 3.866006 2.408666 0.000000 10 H 1.103790 2.434158 3.905857 2.479355 0.000000 11 C 4.516950 4.982188 3.966254 5.728253 5.506974 12 C 5.128994 6.051054 3.656178 5.810068 6.150180 13 C 5.862454 6.640198 3.805552 6.162753 6.945815 14 C 5.308501 5.864928 3.189847 5.406841 6.404690 15 C 4.169836 4.457351 2.873306 4.737399 5.264267 16 C 4.685355 4.729490 3.939190 5.719667 5.738538 17 H 5.343480 5.621458 5.049456 6.732112 6.257345 18 H 4.553762 5.837357 2.936683 5.031097 5.526568 19 H 6.416387 7.436842 4.009222 6.415640 7.469551 20 H 5.232251 6.049235 2.675074 4.889805 6.285617 21 H 6.202080 6.493296 4.171943 6.276254 7.291080 22 H 6.720091 7.257931 4.852391 7.171269 7.809068 23 H 6.015497 6.964171 4.637997 6.754593 6.982985 24 H 3.619859 4.258469 3.628245 5.040091 4.540848 25 H 2.180047 1.769774 4.412087 4.325324 2.608543 26 H 1.106877 3.081225 2.780145 2.553320 1.770364 27 H 2.171044 2.706423 3.070137 1.769962 2.549124 28 H 3.474016 4.308676 1.771660 2.629656 4.330821 29 H 5.726890 5.554424 4.915804 6.747361 6.766042 30 H 3.475022 2.586871 4.205082 4.961027 4.328417 11 12 13 14 15 11 C 0.000000 12 C 1.578370 0.000000 13 C 2.652403 1.559207 0.000000 14 C 3.151993 2.651075 1.575989 0.000000 15 C 2.394189 2.669900 2.422586 1.495965 0.000000 16 C 1.493310 2.360309 2.530299 2.354535 1.391093 17 H 1.099925 2.231014 3.322315 4.036464 3.357084 18 H 2.185107 1.104458 2.175758 2.971831 2.947261 19 H 3.575902 2.179590 1.102017 2.199202 3.312224 20 H 3.919184 3.222244 2.221877 1.102123 2.158538 21 H 3.899390 3.508576 2.209698 1.103017 2.185977 22 H 2.979113 2.178319 1.105683 2.187518 2.983193 23 H 2.199685 1.101575 2.178580 3.573100 3.721284 24 H 1.102434 2.211138 3.446561 3.752557 2.761582 25 H 3.856594 5.050629 5.987161 5.628061 4.213007 26 H 4.035241 4.497612 5.426936 5.159645 4.144376 27 H 5.671558 6.101330 6.314070 5.269432 4.333112 28 H 4.860869 4.788539 4.514400 3.304722 2.953831 29 H 2.202784 2.922282 2.779982 2.714104 2.167288 30 H 3.085372 4.328082 4.719291 4.036200 2.554804 16 17 18 19 20 16 C 0.000000 17 H 2.172265 0.000000 18 H 3.024602 2.981341 0.000000 19 H 3.610133 4.222747 2.439771 0.000000 20 H 3.292685 4.894817 3.187434 2.374105 0.000000 21 H 2.838247 4.635463 3.995596 2.757517 1.771758 22 H 2.710352 3.340524 3.072294 1.770584 3.031418 23 H 3.191866 2.353360 1.776822 2.524177 4.148879 24 H 2.200476 1.770204 2.297999 4.251281 4.317310 25 H 4.087186 4.324725 4.867099 6.803838 5.969762 26 H 4.529063 4.829316 3.810496 5.905844 5.103878 27 H 5.296245 6.638077 5.594336 6.799107 4.947524 28 H 4.277311 5.944382 4.361567 4.830248 2.716150 29 H 1.083123 2.452950 3.801202 3.870496 3.786702 30 H 2.395135 3.653977 4.557037 5.704236 4.621738 21 22 23 24 25 21 H 0.000000 22 H 2.330939 0.000000 23 H 4.300098 2.437095 0.000000 24 H 4.625339 3.972247 2.843689 0.000000 25 H 6.392221 6.567449 5.795450 2.960382 0.000000 26 H 6.155334 6.318068 5.276837 3.061796 2.420634 27 H 5.944267 7.173033 7.142590 5.070613 3.790065 28 H 3.938411 5.403463 5.863024 4.665677 4.850941 29 H 2.804754 2.514854 3.524695 3.099351 4.959037 30 H 4.491448 5.072041 5.219293 2.880882 2.449382 26 27 28 29 30 26 H 0.000000 27 H 3.087847 0.000000 28 H 3.819645 2.399704 0.000000 29 H 5.601508 6.223881 5.101458 0.000000 30 H 3.819925 3.983286 4.088144 3.036926 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): 1.7534751 0.6476074 0.5836402 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 415.4612712334 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\TS IRC.chk" B after Tr= -0.000087 0.000369 0.000117 Rot= 1.000000 -0.000067 0.000030 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) = 0.799508112590E-01 A.U. after 13 cycles NFock= 12 Conv=0.50D-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=8.80D-03 Max=1.01D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.35D-03 Max=2.71D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.21D-04 Max=4.41D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.55D-05 Max=1.16D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.48D-05 Max=2.16D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.64D-06 Max=4.48D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=5.10D-07 Max=6.84D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 71 RMS=9.37D-08 Max=8.98D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 5 RMS=1.43D-08 Max=1.39D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=2.17D-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 -0.004233849 0.001747516 -0.000920225 2 6 -0.001488444 -0.002142903 0.001405262 3 6 0.000108569 -0.002944780 -0.000007046 4 6 0.001810333 -0.001862451 0.000224319 5 6 0.001205751 0.001277676 0.000832704 6 6 -0.002025075 0.001464611 0.000078836 7 1 -0.000267746 0.000556942 -0.000159993 8 1 0.000205451 -0.000255038 0.000008865 9 1 0.000266421 0.000147136 0.000111282 10 1 -0.000195303 0.000296768 0.000019306 11 6 0.002608050 -0.000652662 -0.001340221 12 6 0.000403631 0.000133751 -0.000048202 13 6 -0.001492072 0.002460491 0.001363125 14 6 -0.001544605 0.000507446 -0.000119864 15 6 0.000486461 -0.001780810 -0.001086934 16 6 0.004500767 0.000448924 -0.000793896 17 1 0.000265953 -0.000022272 -0.000045293 18 1 -0.000049197 -0.000173869 0.000021141 19 1 -0.000406768 0.000263636 0.000194544 20 1 -0.000305905 -0.000017086 -0.000075524 21 1 -0.000075398 0.000107233 0.000047614 22 1 0.000041416 0.000437047 0.000228219 23 1 0.000105200 0.000084611 -0.000042974 24 1 0.000162020 -0.000110301 -0.000266005 25 1 -0.000775079 0.000074954 -0.000224934 26 1 -0.000191014 -0.000052042 -0.000030039 27 1 0.000103216 0.000265907 0.000110352 28 1 0.000283199 -0.000161414 0.000030430 29 1 0.000572334 0.000291107 0.000111645 30 1 -0.000078318 -0.000390127 0.000373504 ------------------------------------------------------------------- Cartesian Forces: Max 0.004500767 RMS 0.001090569 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 = 0.000000041 at pt 28 Maximum DWI gradient std dev = 0.003010268 at pt 71 Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17535 NET REACTION COORDINATE UP TO THIS POINT = 2.80553 # 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 -2.458646 -1.228425 -0.305994 2 6 0 -1.185817 -0.765713 -0.930102 3 6 0 -0.530541 0.367293 -0.555631 4 6 0 -1.212807 1.478423 0.190013 5 6 0 -2.690639 1.145914 0.479393 6 6 0 -2.856388 -0.329180 0.873601 7 1 0 -3.272538 -1.267807 -1.057057 8 1 0 -0.676444 1.676515 1.139188 9 1 0 -3.076878 1.803314 1.277740 10 1 0 -3.896205 -0.535284 1.181200 11 6 0 1.476516 -1.581204 0.464396 12 6 0 2.259067 -0.484542 1.287179 13 6 0 2.908226 0.652403 0.439915 14 6 0 1.958461 1.341677 -0.612514 15 6 0 0.886579 0.326000 -0.855215 16 6 0 1.458854 -0.940645 -0.884303 17 1 0 2.002808 -2.546873 0.474371 18 1 0 1.548666 -0.025818 1.997569 19 1 0 3.306962 1.419572 1.123196 20 1 0 1.542121 2.279619 -0.210697 21 1 0 2.530783 1.606166 -1.517524 22 1 0 3.774122 0.232257 -0.104334 23 1 0 3.046120 -0.975262 1.881471 24 1 0 0.484442 -1.750386 0.914512 25 1 0 -2.320770 -2.273313 0.045310 26 1 0 -2.220047 -0.555167 1.750609 27 1 0 -3.301243 1.356464 -0.420083 28 1 0 -1.147588 2.413157 -0.401738 29 1 0 2.281394 -1.181245 -1.546759 30 1 0 -0.758897 -1.461616 -1.653962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491210 0.000000 3 C 2.515199 1.361367 0.000000 4 C 3.020789 2.508293 1.502026 0.000000 5 C 2.511601 2.811669 2.518641 1.542172 0.000000 6 C 1.535671 2.496941 2.817330 2.536944 1.535830 7 H 1.108181 2.150028 3.231645 3.652322 2.919817 8 H 3.701820 3.241281 2.146570 1.108088 2.184914 9 H 3.475898 3.879507 3.450686 2.182536 1.103953 10 H 2.181459 3.443384 3.893446 3.498299 2.184571 11 C 4.025352 3.114108 2.977478 4.082776 4.980219 12 C 5.034717 4.106412 3.450143 4.136534 5.273566 13 C 5.735609 4.544138 3.591311 4.210424 5.620712 14 C 5.119591 3.798479 2.673535 3.274093 4.779615 15 C 3.729399 2.343560 1.449029 2.613045 3.905116 16 C 3.970399 2.650846 2.403418 3.760827 4.840629 17 H 4.717187 3.913107 3.996389 5.159850 5.972031 18 H 4.776109 4.073832 3.316093 3.627083 4.652905 19 H 6.503592 5.401534 4.318816 4.615474 6.038260 20 H 5.321804 4.151294 2.841108 2.896914 4.435964 21 H 5.864905 4.447920 3.439731 4.116608 5.609168 22 H 6.404815 5.126288 4.330361 5.148692 6.555047 23 H 5.928874 5.085091 4.531493 5.198082 6.275000 24 H 3.228598 2.676182 2.770573 3.718973 4.319609 25 H 1.110952 2.124242 3.246360 3.914594 3.466460 26 H 2.177113 2.881002 3.004015 2.754175 2.175114 27 H 2.721146 3.039536 2.945101 2.179141 1.107350 28 H 3.871583 3.222707 2.142426 1.108219 2.182499 29 H 4.899969 3.546052 3.359654 4.722250 5.851673 30 H 2.181867 1.091107 2.145551 3.500016 3.883561 6 7 8 9 10 6 C 0.000000 7 H 2.186696 0.000000 8 H 2.974140 4.498025 0.000000 9 H 2.181622 3.862815 2.407770 0.000000 10 H 1.103773 2.436256 3.906492 2.479851 0.000000 11 C 4.528695 4.996654 3.962741 5.731482 5.520316 12 C 5.134497 6.058679 3.648191 5.805745 6.156393 13 C 5.863648 6.643039 3.793105 6.152074 6.946969 14 C 5.308773 5.862625 3.181714 5.398222 6.404491 15 C 4.174670 4.458611 2.871338 4.737188 5.269138 16 C 4.699514 4.745835 3.937454 5.725085 5.753892 17 H 5.356243 5.640085 5.045531 6.735929 6.272516 18 H 4.556296 5.841000 2.930165 5.025886 5.529252 19 H 6.411498 7.434065 3.991716 6.397229 7.463942 20 H 5.227659 6.039991 2.666075 4.876214 6.279845 21 H 6.203600 6.492325 4.165258 6.268830 7.292125 22 H 6.725714 7.267275 4.841463 7.163417 7.815090 23 H 6.022693 6.974666 4.630377 6.751006 6.991411 24 H 3.630792 4.270230 3.625161 5.044177 4.553862 25 H 2.180048 1.769779 4.416053 4.325444 2.606336 26 H 1.106862 3.081976 2.781537 2.553467 1.770346 27 H 2.170923 2.700621 3.069744 1.769920 2.548881 28 H 3.473744 4.300505 1.771743 2.629584 4.330576 29 H 5.742905 5.576150 4.912220 6.752515 6.783933 30 H 3.474256 2.590800 4.201947 4.962628 4.328849 11 12 13 14 15 11 C 0.000000 12 C 1.578615 0.000000 13 C 2.653185 1.559458 0.000000 14 C 3.152021 2.652221 1.576311 0.000000 15 C 2.393078 2.670310 2.423006 1.496474 0.000000 16 C 1.493190 2.358751 2.528247 2.352120 1.390228 17 H 1.099818 2.231487 3.325107 4.037834 3.356660 18 H 2.185190 1.104424 2.175931 2.974980 2.949664 19 H 3.576200 2.179593 1.102004 2.199366 3.311837 20 H 3.919950 3.224629 2.222019 1.102057 2.159113 21 H 3.898566 3.508740 2.209908 1.102974 2.186523 22 H 2.981792 2.178417 1.105670 2.187621 2.985048 23 H 2.199755 1.101563 2.178622 3.573677 3.721069 24 H 1.102469 2.211455 3.445775 3.750385 2.757721 25 H 3.882529 5.071178 6.004825 5.640275 4.225454 26 H 4.046193 4.503578 5.429119 5.161617 4.149446 27 H 5.677955 6.100909 6.308153 5.263243 4.334634 28 H 4.857060 4.780628 4.500918 3.292421 2.949526 29 H 2.202848 2.918407 2.775258 2.709656 2.166916 30 H 3.082014 4.325863 4.722413 4.040681 2.557569 16 17 18 19 20 16 C 0.000000 17 H 2.172982 0.000000 18 H 3.024924 2.980285 0.000000 19 H 3.607794 4.225456 2.438296 0.000000 20 H 3.291015 4.896588 3.192416 2.373523 0.000000 21 H 2.834828 4.636177 3.997976 2.758745 1.771662 22 H 2.710076 3.346044 3.072011 1.770533 3.030649 23 H 3.189062 2.353379 1.776877 2.525520 4.151317 24 H 2.200203 1.770184 2.297764 4.249565 4.315753 25 H 4.114091 4.353419 4.882119 6.816935 5.976341 26 H 4.541549 4.840267 3.813712 5.902632 5.102612 27 H 5.305726 6.645980 5.592616 6.786314 4.935001 28 H 4.274856 5.940914 4.356037 4.812032 2.699790 29 H 1.083193 2.455100 3.799232 3.865837 3.782745 30 H 2.404622 3.651657 4.551928 5.704828 4.623261 21 22 23 24 25 21 H 0.000000 22 H 2.330370 0.000000 23 H 4.299130 2.435469 0.000000 24 H 4.622635 3.973778 2.845702 0.000000 25 H 6.405496 6.591508 5.818929 2.982982 0.000000 26 H 6.158120 6.323837 5.284517 3.072763 2.422853 27 H 5.939634 7.171076 7.143046 5.075930 3.788561 28 H 3.927674 5.391475 5.855051 4.661666 4.851722 29 H 2.798698 2.511337 3.518522 3.100131 4.990712 30 H 4.500211 5.081222 5.216702 2.868159 2.446594 26 27 28 29 30 26 H 0.000000 27 H 3.087915 0.000000 28 H 3.820172 2.398993 0.000000 29 H 5.614942 6.234997 5.097912 0.000000 30 H 3.814146 3.990934 4.090600 3.055073 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): 1.7537066 0.6467618 0.5829917 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 415.3915764355 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\TS IRC.chk" B after Tr= -0.000088 0.000375 0.000102 Rot= 1.000000 -0.000070 0.000029 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) = 0.793554947365E-01 A.U. after 13 cycles NFock= 12 Conv=0.47D-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=8.80D-03 Max=1.01D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.34D-03 Max=2.69D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.21D-04 Max=4.41D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.55D-05 Max=1.16D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.48D-05 Max=2.15D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.61D-06 Max=4.34D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.96D-07 Max=6.51D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 67 RMS=9.10D-08 Max=8.77D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 4 RMS=1.41D-08 Max=1.29D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=2.15D-09 Max=1.60D-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 -0.004034835 0.001727809 -0.000933438 2 6 -0.001352640 -0.002149386 0.001403663 3 6 0.000130463 -0.002870499 0.000052566 4 6 0.001806444 -0.001797857 0.000222750 5 6 0.001240510 0.001287088 0.000806946 6 6 -0.001955660 0.001469599 -0.000003446 7 1 -0.000242074 0.000548757 -0.000162210 8 1 0.000203205 -0.000246334 0.000009047 9 1 0.000267877 0.000142201 0.000111951 10 1 -0.000190687 0.000294758 0.000003984 11 6 0.002695163 -0.000678396 -0.001317198 12 6 0.000399970 0.000160199 -0.000060324 13 6 -0.001542832 0.002467643 0.001362961 14 6 -0.001585757 0.000485351 -0.000092843 15 6 0.000432843 -0.001738038 -0.000972391 16 6 0.004093260 0.000316526 -0.000813923 17 1 0.000294886 -0.000013453 -0.000058871 18 1 -0.000051869 -0.000173854 0.000017017 19 1 -0.000413231 0.000262560 0.000192865 20 1 -0.000303614 -0.000015573 -0.000077092 21 1 -0.000081566 0.000099932 0.000046400 22 1 0.000034129 0.000439838 0.000228471 23 1 0.000104639 0.000092260 -0.000039714 24 1 0.000182778 -0.000137493 -0.000245139 25 1 -0.000757133 0.000081637 -0.000223202 26 1 -0.000192975 -0.000049466 -0.000031939 27 1 0.000106846 0.000269135 0.000109757 28 1 0.000281703 -0.000157623 0.000028399 29 1 0.000507570 0.000259803 0.000078287 30 1 -0.000077414 -0.000377125 0.000356667 ------------------------------------------------------------------- Cartesian Forces: Max 0.004093260 RMS 0.001057721 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 = 0.000000032 at pt 28 Maximum DWI gradient std dev = 0.003092329 at pt 71 Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17536 NET REACTION COORDINATE UP TO THIS POINT = 2.98089 # 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 -2.467872 -1.224361 -0.308162 2 6 0 -1.188813 -0.770679 -0.926814 3 6 0 -0.530234 0.360643 -0.555438 4 6 0 -1.208579 1.474288 0.190539 5 6 0 -2.687706 1.148936 0.481251 6 6 0 -2.860892 -0.325734 0.873505 7 1 0 -3.279615 -1.252657 -1.062120 8 1 0 -0.670773 1.669800 1.139499 9 1 0 -3.069467 1.807323 1.280964 10 1 0 -3.901604 -0.527142 1.181136 11 6 0 1.482912 -1.582830 0.461339 12 6 0 2.259995 -0.484151 1.287023 13 6 0 2.904540 0.658174 0.443093 14 6 0 1.954709 1.342787 -0.612719 15 6 0 0.887516 0.321987 -0.857371 16 6 0 1.468018 -0.940052 -0.886213 17 1 0 2.011413 -2.547181 0.472547 18 1 0 1.547041 -0.030581 1.998123 19 1 0 3.295519 1.427175 1.128782 20 1 0 1.533617 2.279354 -0.212814 21 1 0 2.528481 1.608856 -1.516302 22 1 0 3.775320 0.244366 -0.098185 23 1 0 3.049084 -0.972636 1.880447 24 1 0 0.489680 -1.754580 0.907991 25 1 0 -2.341515 -2.271813 0.039430 26 1 0 -2.225351 -0.556552 1.749817 27 1 0 -3.298327 1.364028 -0.417147 28 1 0 -1.139751 2.408891 -0.401013 29 1 0 2.295143 -1.174492 -1.545252 30 1 0 -0.760776 -1.472226 -1.644511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491493 0.000000 3 C 2.515516 1.360711 0.000000 4 C 3.019475 2.507737 1.502277 0.000000 5 C 2.510785 2.813227 2.520082 1.542136 0.000000 6 C 1.535687 2.496993 2.818680 2.537057 1.535744 7 H 1.108232 2.149898 3.227779 3.646172 2.915475 8 H 3.701548 3.239437 2.146265 1.108145 2.184630 9 H 3.475392 3.880365 3.451515 2.182394 1.103973 10 H 2.181677 3.444126 3.894867 3.498483 2.184634 11 C 4.040956 3.118441 2.977194 4.082086 4.985680 12 C 5.044329 4.108217 3.448727 4.131436 5.272190 13 C 5.742049 4.546845 3.589326 4.200901 5.613868 14 C 5.122716 3.800937 2.672607 3.266329 4.773506 15 C 3.735164 2.347314 1.450060 2.611423 3.906145 16 C 3.988258 2.662534 2.407121 3.761995 4.848079 17 H 4.735330 3.918624 3.996519 5.159466 5.978551 18 H 4.781588 4.072824 3.314936 3.622904 4.650295 19 H 6.504777 5.400487 4.313986 4.601023 6.024591 20 H 5.319495 4.150195 2.838719 2.886255 4.424833 21 H 5.869434 4.452858 3.440499 4.110600 5.604493 22 H 6.417063 5.134156 4.331328 5.141529 6.551694 23 H 5.940553 5.087364 4.530197 5.193353 6.274518 24 H 3.241492 2.674305 2.766951 3.718119 4.325308 25 H 1.110830 2.125031 3.250297 3.916586 3.466494 26 H 2.177169 2.878301 3.004808 2.754902 2.175252 27 H 2.720531 3.044139 2.947582 2.179102 1.107358 28 H 3.869502 3.223125 2.142586 1.108221 2.182210 29 H 4.921299 3.561387 3.364391 4.722825 5.859506 30 H 2.182073 1.091088 2.144444 3.499983 3.886183 6 7 8 9 10 6 C 0.000000 7 H 2.186586 0.000000 8 H 2.974816 4.493766 0.000000 9 H 2.181618 3.859751 2.406794 0.000000 10 H 1.103759 2.438327 3.907244 2.480352 0.000000 11 C 4.540793 5.011148 3.959528 5.734900 5.534041 12 C 5.139997 6.065999 3.640146 5.801211 6.162659 13 C 5.864600 6.645352 3.780374 6.140955 6.947897 14 C 5.308750 5.859730 3.173383 5.389264 6.403979 15 C 4.179239 4.459418 2.869208 4.736709 5.273728 16 C 4.713115 4.761164 3.935640 5.730052 5.768646 17 H 5.369818 5.659149 5.042011 6.740221 6.288595 18 H 4.558701 5.844241 2.923564 5.020394 5.531887 19 H 6.406188 7.430607 3.973720 6.378143 7.457927 20 H 5.222862 6.030226 2.656999 4.862363 6.273847 21 H 6.204768 6.490647 4.158391 6.261078 7.292781 22 H 6.731159 7.276149 4.830265 7.155137 7.820937 23 H 6.029944 6.984951 4.622640 6.747163 6.999969 24 H 3.642680 4.282621 3.623068 5.049137 4.567777 25 H 2.180059 1.769780 4.420163 4.325583 2.604083 26 H 1.106847 3.082698 2.783136 2.553480 1.770335 27 H 2.170813 2.695065 3.069313 1.769879 2.548524 28 H 3.473456 4.292203 1.771828 2.629588 4.330279 29 H 5.758078 5.596199 4.908619 6.757052 6.800877 30 H 3.473519 2.594598 4.198945 4.964262 4.329234 11 12 13 14 15 11 C 0.000000 12 C 1.578831 0.000000 13 C 2.653951 1.559667 0.000000 14 C 3.152051 2.653285 1.576583 0.000000 15 C 2.392033 2.670577 2.423347 1.496926 0.000000 16 C 1.493079 2.357547 2.526851 2.350110 1.389445 17 H 1.099732 2.231873 3.327589 4.038919 3.356181 18 H 2.185244 1.104396 2.176075 2.978057 2.951800 19 H 3.576472 2.179568 1.101996 2.199481 3.311302 20 H 3.920909 3.227088 2.222131 1.101998 2.159673 21 H 3.897581 3.508759 2.210079 1.102937 2.187003 22 H 2.984434 2.178473 1.105657 2.187670 2.986938 23 H 2.199795 1.101558 2.178628 3.574174 3.720763 24 H 1.102500 2.211713 3.445151 3.748674 2.754435 25 H 3.908830 5.091770 6.022363 5.652271 4.237770 26 H 4.057665 4.509740 5.431286 5.163523 4.154420 27 H 5.684713 6.100402 6.301888 5.256718 4.336003 28 H 4.853437 4.772570 4.487072 3.279798 2.945036 29 H 2.202923 2.915406 2.771921 2.705958 2.166574 30 H 3.079120 4.323800 4.725594 4.045090 2.560403 16 17 18 19 20 16 C 0.000000 17 H 2.173562 0.000000 18 H 3.025355 2.979312 0.000000 19 H 3.606068 4.227893 2.436797 0.000000 20 H 3.289733 4.898311 3.197534 2.372844 0.000000 21 H 2.831699 4.636326 4.000270 2.760041 1.771554 22 H 2.710623 3.351095 3.071698 1.770507 3.029777 23 H 3.186729 2.353325 1.776920 2.526821 4.153772 24 H 2.199948 1.770169 2.297515 4.247946 4.314932 25 H 4.140404 4.383081 4.896986 6.829740 5.982759 26 H 4.553758 4.852236 3.816968 5.899226 5.101385 27 H 5.314776 6.654505 5.590711 6.772938 4.922119 28 H 4.272153 5.937642 4.350371 4.793293 2.683113 29 H 1.083250 2.456887 3.797854 3.862626 3.779466 30 H 2.413659 3.649999 4.546773 5.705367 4.624755 21 22 23 24 25 21 H 0.000000 22 H 2.329699 0.000000 23 H 4.298027 2.433824 0.000000 24 H 4.620239 3.975375 2.847395 0.000000 25 H 6.418470 6.615570 5.842582 3.006259 0.000000 26 H 6.160799 6.329663 5.292434 3.084694 2.425086 27 H 5.934624 7.168811 7.143427 5.082391 3.787253 28 H 3.916612 5.379107 5.846890 4.658651 4.852547 29 H 2.793261 2.509599 3.513487 3.100742 5.021347 30 H 4.508738 5.090578 5.214399 2.856332 2.444122 26 27 28 29 30 26 H 0.000000 27 H 3.087983 0.000000 28 H 3.820792 2.398218 0.000000 29 H 5.627984 6.245286 5.093958 0.000000 30 H 3.808531 3.998740 4.093040 3.071993 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): 1.7538358 0.6459810 0.5823726 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 415.3248430548 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\TS IRC.chk" B after Tr= -0.000088 0.000379 0.000087 Rot= 1.000000 -0.000072 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) = 0.787766676292E-01 A.U. after 13 cycles NFock= 12 Conv=0.44D-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=8.79D-03 Max=1.00D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.34D-03 Max=2.67D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.21D-04 Max=4.40D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.54D-05 Max=1.17D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.48D-05 Max=2.14D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.57D-06 Max=4.23D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.84D-07 Max=6.21D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 68 RMS=8.88D-08 Max=8.59D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 3 RMS=1.39D-08 Max=1.19D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=2.13D-09 Max=1.64D-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 -0.003842336 0.001703879 -0.000941138 2 6 -0.001238629 -0.002133869 0.001396373 3 6 0.000145258 -0.002791876 0.000112786 4 6 0.001791022 -0.001729825 0.000226441 5 6 0.001261397 0.001289347 0.000780410 6 6 -0.001889735 0.001468578 -0.000077623 7 1 -0.000218358 0.000537286 -0.000163004 8 1 0.000199662 -0.000236909 0.000009732 9 1 0.000267068 0.000136945 0.000111859 10 1 -0.000185999 0.000291755 -0.000009722 11 6 0.002762857 -0.000704232 -0.001292365 12 6 0.000391174 0.000180536 -0.000071490 13 6 -0.001585242 0.002457629 0.001350999 14 6 -0.001616115 0.000459582 -0.000077693 15 6 0.000383969 -0.001701025 -0.000866545 16 6 0.003748240 0.000206794 -0.000824890 17 1 0.000318718 -0.000005894 -0.000069755 18 1 -0.000054565 -0.000173140 0.000012522 19 1 -0.000417444 0.000259656 0.000189749 20 1 -0.000300129 -0.000014410 -0.000079241 21 1 -0.000086721 0.000092275 0.000044235 22 1 0.000026828 0.000439832 0.000227404 23 1 0.000103132 0.000098971 -0.000036211 24 1 0.000200138 -0.000160578 -0.000227237 25 1 -0.000736077 0.000087894 -0.000220299 26 1 -0.000194306 -0.000046709 -0.000033596 27 1 0.000109763 0.000270618 0.000108496 28 1 0.000278696 -0.000153581 0.000026655 29 1 0.000453596 0.000234303 0.000051230 30 1 -0.000075861 -0.000363833 0.000341919 ------------------------------------------------------------------- Cartesian Forces: Max 0.003842336 RMS 0.001027309 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 = 0.000000026 at pt 27 Maximum DWI gradient std dev = 0.003189199 at pt 71 Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17537 NET REACTION COORDINATE UP TO THIS POINT = 3.15626 # 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 -2.476898 -1.220246 -0.310401 2 6 0 -1.191637 -0.775726 -0.923461 3 6 0 -0.529887 0.354005 -0.555096 4 6 0 -1.204284 1.470203 0.191094 5 6 0 -2.684656 1.152039 0.483096 6 6 0 -2.865366 -0.322202 0.873238 7 1 0 -3.286249 -1.237444 -1.067341 8 1 0 -0.665062 1.663173 1.139843 9 1 0 -3.061903 1.811294 1.284267 10 1 0 -3.907023 -0.518874 1.180700 11 6 0 1.489627 -1.584561 0.458258 12 6 0 2.260923 -0.483706 1.286836 13 6 0 2.900659 0.664062 0.446319 14 6 0 1.950793 1.343862 -0.612905 15 6 0 0.888366 0.317948 -0.859343 16 6 0 1.476673 -0.939682 -0.888195 17 1 0 2.020875 -2.547311 0.470395 18 1 0 1.545285 -0.035441 1.998569 19 1 0 3.283675 1.434900 1.134432 20 1 0 1.524994 2.279113 -0.215058 21 1 0 2.525980 1.611396 -1.515118 22 1 0 3.776365 0.256768 -0.091921 23 1 0 3.052081 -0.969761 1.879502 24 1 0 0.495510 -1.759498 0.901763 25 1 0 -2.362206 -2.270125 0.033493 26 1 0 -2.230831 -0.557897 1.748965 27 1 0 -3.295263 1.371823 -0.414184 28 1 0 -1.131801 2.404627 -0.400314 29 1 0 2.307800 -1.168192 -1.544352 30 1 0 -0.762672 -1.482730 -1.635185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491756 0.000000 3 C 2.515749 1.360109 0.000000 4 C 3.018205 2.507307 1.502501 0.000000 5 C 2.510087 2.814922 2.521454 1.542075 0.000000 6 C 1.535706 2.497034 2.819903 2.537170 1.535661 7 H 1.108288 2.149718 3.223762 3.639999 2.911254 8 H 3.701359 3.237704 2.145929 1.108207 2.184339 9 H 3.474972 3.881318 3.452253 2.182228 1.103996 10 H 2.181872 3.444821 3.896146 3.498649 2.184670 11 C 4.056709 3.122905 2.977140 4.081681 4.991416 12 C 5.053772 4.109849 3.447187 4.126266 5.270713 13 C 5.748162 4.549305 3.587146 4.191129 5.606712 14 C 5.125486 3.803152 2.671504 3.258356 4.767117 15 C 3.740639 2.350882 1.450969 2.609654 3.906961 16 C 4.005408 2.673575 2.410574 3.762970 4.855142 17 H 4.754021 3.924485 3.996956 5.159465 5.985598 18 H 4.786760 4.071489 3.313490 3.618572 4.647491 19 H 6.505501 5.399093 4.308839 4.586165 6.010426 20 H 5.316930 4.148971 2.836231 2.875457 4.413487 21 H 5.873527 4.457475 3.441075 4.104383 5.599518 22 H 6.429043 5.141842 4.332181 5.134139 6.548049 23 H 5.952145 5.089537 4.528809 5.188525 6.273925 24 H 3.255049 2.673146 2.764194 3.718241 4.331949 25 H 1.110704 2.125846 3.254210 3.918632 3.466601 26 H 2.177210 2.875627 3.005573 2.755713 2.175377 27 H 2.720168 3.049028 2.950104 2.179044 1.107364 28 H 3.867438 3.223648 2.142734 1.108226 2.181914 29 H 4.941526 3.575695 3.368706 4.723096 5.866740 30 H 2.182320 1.091062 2.143450 3.500019 3.888849 6 7 8 9 10 6 C 0.000000 7 H 2.186472 0.000000 8 H 2.975589 4.489528 0.000000 9 H 2.181600 3.856838 2.405752 0.000000 10 H 1.103749 2.440367 3.908108 2.480854 0.000000 11 C 4.553210 5.025628 3.956642 5.738514 5.548103 12 C 5.145482 6.073006 3.632091 5.796508 6.168960 13 C 5.865324 6.647160 3.767435 6.129473 6.948611 14 C 5.308463 5.856302 3.164930 5.380044 6.403188 15 C 4.183555 4.459812 2.866970 4.736008 5.278050 16 C 4.726228 4.775583 3.933805 5.734644 5.782871 17 H 5.384120 5.678552 5.038908 6.744958 6.305480 18 H 4.560970 5.847080 2.916905 5.014662 5.534463 19 H 6.400495 7.426516 3.955333 6.358497 7.451544 20 H 5.217901 6.020019 2.647921 4.848345 6.267669 21 H 6.205615 6.488328 4.151415 6.253075 7.293080 22 H 6.736417 7.284547 4.818867 7.146492 7.826598 23 H 6.037224 6.994996 4.614822 6.743098 7.008620 24 H 3.655423 4.295534 3.621917 5.054903 4.582494 25 H 2.180078 1.769780 4.424379 4.325735 2.601812 26 H 1.106835 3.083387 2.784926 2.553369 1.770330 27 H 2.170712 2.689790 3.068850 1.769838 2.548066 28 H 3.473152 4.283837 1.771915 2.629668 4.329933 29 H 5.772529 5.614778 4.905042 6.761075 6.817005 30 H 3.472799 2.598279 4.196071 4.965910 4.329570 11 12 13 14 15 11 C 0.000000 12 C 1.579025 0.000000 13 C 2.654705 1.559841 0.000000 14 C 3.152099 2.654280 1.576810 0.000000 15 C 2.391051 2.670702 2.423607 1.497325 0.000000 16 C 1.492974 2.356634 2.525997 2.348436 1.388730 17 H 1.099664 2.232189 3.329793 4.039763 3.355665 18 H 2.185276 1.104375 2.176195 2.981059 2.953657 19 H 3.576725 2.179518 1.101994 2.199556 3.310623 20 H 3.922063 3.229620 2.222220 1.101944 2.160224 21 H 3.896457 3.508654 2.210217 1.102906 2.187425 22 H 2.987032 2.178494 1.105645 2.187672 2.988848 23 H 2.199812 1.101559 2.178605 3.574602 3.720366 24 H 1.102528 2.211924 3.444679 3.747387 2.751656 25 H 3.935358 5.112287 6.039671 5.663982 4.249882 26 H 4.069615 4.516074 5.433439 5.165375 4.159299 27 H 5.691795 6.099808 6.295303 5.249893 4.337231 28 H 4.850016 4.764402 4.472928 3.266926 2.940411 29 H 2.203001 2.913133 2.769730 2.702862 2.166250 30 H 3.076642 4.321850 4.728781 4.049392 2.563260 16 17 18 19 20 16 C 0.000000 17 H 2.174027 0.000000 18 H 3.025850 2.978422 0.000000 19 H 3.604846 4.230085 2.435290 0.000000 20 H 3.288783 4.900012 3.202767 2.372082 0.000000 21 H 2.828794 4.635972 4.002478 2.761406 1.771433 22 H 2.711849 3.355712 3.071360 1.770502 3.028813 23 H 3.184801 2.353217 1.776954 2.528075 4.156243 24 H 2.199711 1.770161 2.297256 4.246431 4.314800 25 H 4.166123 4.413515 4.911601 6.842167 5.988962 26 H 4.565737 4.865132 3.820250 5.895648 5.100219 27 H 5.323450 6.663589 5.588620 6.759039 4.908941 28 H 4.269259 5.934576 4.344579 4.774122 2.666202 29 H 1.083296 2.458353 3.796952 3.860609 3.776734 30 H 2.422305 3.648963 4.541529 5.705810 4.626191 21 22 23 24 25 21 H 0.000000 22 H 2.328941 0.000000 23 H 4.296812 2.432174 0.000000 24 H 4.618121 3.977027 2.848809 0.000000 25 H 6.431077 6.639500 5.866276 3.030045 0.000000 26 H 6.163385 6.335530 5.300550 3.097503 2.427308 27 H 5.929276 7.166248 7.143723 5.089876 3.786132 28 H 3.905300 5.366423 5.838572 4.656552 4.853389 29 H 2.788290 2.509332 3.509430 3.101212 5.051021 30 H 4.516997 5.100037 5.212341 2.845299 2.441923 26 27 28 29 30 26 H 0.000000 27 H 3.088049 0.000000 28 H 3.821494 2.397383 0.000000 29 H 5.640706 6.254860 5.089667 0.000000 30 H 3.803061 4.006661 4.095450 3.087877 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): 1.7538775 0.6452588 0.5817792 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 415.2609096506 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\TS IRC.chk" B after Tr= -0.000086 0.000381 0.000073 Rot= 1.000000 -0.000074 0.000027 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) = 0.782133524510E-01 A.U. after 13 cycles NFock= 12 Conv=0.44D-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=8.79D-03 Max=9.98D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.33D-03 Max=2.65D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.21D-04 Max=4.40D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.54D-05 Max=1.17D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.48D-05 Max=2.13D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.54D-06 Max=4.11D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.73D-07 Max=5.95D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 68 RMS=8.69D-08 Max=8.41D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 3 RMS=1.38D-08 Max=1.13D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=2.10D-09 Max=1.66D-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 -0.003657643 0.001676793 -0.000943283 2 6 -0.001142820 -0.002101740 0.001384527 3 6 0.000154913 -0.002710460 0.000171153 4 6 0.001765958 -0.001661110 0.000234021 5 6 0.001269967 0.001285108 0.000753346 6 6 -0.001828244 0.001462538 -0.000143250 7 1 -0.000196584 0.000523454 -0.000162609 8 1 0.000195066 -0.000227229 0.000010830 9 1 0.000264375 0.000131549 0.000111069 10 1 -0.000181378 0.000287960 -0.000021882 11 6 0.002813347 -0.000728316 -0.001266541 12 6 0.000378608 0.000195481 -0.000081620 13 6 -0.001619026 0.002433366 0.001330089 14 6 -0.001635541 0.000431272 -0.000071972 15 6 0.000340048 -0.001667593 -0.000770090 16 6 0.003456275 0.000117414 -0.000827971 17 1 0.000337933 0.000000626 -0.000078376 18 1 -0.000057176 -0.000171853 0.000007826 19 1 -0.000419661 0.000255243 0.000185568 20 1 -0.000295520 -0.000013520 -0.000081777 21 1 -0.000090794 0.000084422 0.000041382 22 1 0.000019723 0.000437506 0.000225358 23 1 0.000100844 0.000104719 -0.000032565 24 1 0.000214495 -0.000179859 -0.000211969 25 1 -0.000712922 0.000093617 -0.000216438 26 1 -0.000195204 -0.000043806 -0.000034921 27 1 0.000111999 0.000270546 0.000106661 28 1 0.000274469 -0.000149404 0.000025269 29 1 0.000408591 0.000213636 0.000029518 30 1 -0.000074099 -0.000350361 0.000328646 ------------------------------------------------------------------- Cartesian Forces: Max 0.003657643 RMS 0.000998665 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 = 0.000000022 at pt 27 Maximum DWI gradient std dev = 0.003286568 at pt 71 Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17538 NET REACTION COORDINATE UP TO THIS POINT = 3.33164 # 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 -2.485723 -1.216089 -0.312699 2 6 0 -1.194318 -0.780818 -0.920052 3 6 0 -0.529509 0.347391 -0.554604 4 6 0 -1.199944 1.466177 0.191686 5 6 0 -2.681516 1.155209 0.484924 6 6 0 -2.869815 -0.318596 0.872812 7 1 0 -3.292457 -1.222242 -1.072685 8 1 0 -0.659344 1.656649 1.140232 9 1 0 -3.054236 1.815215 1.287629 10 1 0 -3.912459 -0.510504 1.179916 11 6 0 1.496630 -1.586393 0.455156 12 6 0 2.261842 -0.483219 1.286621 13 6 0 2.896600 0.670035 0.449572 14 6 0 1.946736 1.344895 -0.613092 15 6 0 0.889136 0.313877 -0.861142 16 6 0 1.484900 -0.939502 -0.890232 17 1 0 2.031107 -2.547285 0.467959 18 1 0 1.543397 -0.040383 1.998899 19 1 0 3.271475 1.442703 1.140113 20 1 0 1.516287 2.278889 -0.217441 21 1 0 2.523305 1.613771 -1.513991 22 1 0 3.777251 0.269405 -0.085566 23 1 0 3.055089 -0.966656 1.878642 24 1 0 0.501871 -1.765066 0.895781 25 1 0 -2.382766 -2.268244 0.027524 26 1 0 -2.236478 -0.559196 1.748058 27 1 0 -3.292065 1.379811 -0.411207 28 1 0 -1.123774 2.400374 -0.399631 29 1 0 2.319545 -1.162254 -1.543962 30 1 0 -0.764579 -1.493108 -1.625967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492001 0.000000 3 C 2.515902 1.359551 0.000000 4 C 3.016982 2.506986 1.502702 0.000000 5 C 2.509500 2.816721 2.522761 1.541994 0.000000 6 C 1.535727 2.497059 2.821009 2.537285 1.535583 7 H 1.108348 2.149498 3.219634 3.633846 2.907175 8 H 3.701255 3.236079 2.145572 1.108272 2.184044 9 H 3.474631 3.882338 3.452909 2.182045 1.104022 10 H 2.182046 3.445465 3.897293 3.498800 2.184681 11 C 4.072575 3.127515 2.977310 4.081558 4.997417 12 C 5.063032 4.111327 3.445528 4.121042 5.269151 13 C 5.753948 4.551532 3.584785 4.181150 5.599287 14 C 5.127920 3.805141 2.670248 3.250226 4.760497 15 C 3.745832 2.354274 1.451772 2.607776 3.907594 16 C 4.021926 2.684078 2.413832 3.763805 4.861881 17 H 4.773182 3.930692 3.997691 5.159834 5.993126 18 H 4.791616 4.069840 3.311749 3.614092 4.644508 19 H 6.505779 5.397372 4.303400 4.570957 5.995834 20 H 5.314134 4.147631 2.833662 2.864576 4.401991 21 H 5.877208 4.461786 3.441484 4.098012 5.594292 22 H 6.440739 5.149352 4.332927 5.126559 6.544141 23 H 5.963622 5.091628 4.527333 5.183609 6.273229 24 H 3.269177 2.672649 2.762216 3.719255 4.339443 25 H 1.110577 2.126675 3.258064 3.920703 3.466770 26 H 2.177235 2.872982 3.006310 2.756598 2.175489 27 H 2.720034 3.054142 2.952654 2.178969 1.107369 28 H 3.865393 3.224251 2.142873 1.108233 2.181613 29 H 4.960797 3.589148 3.372679 4.723127 5.873467 30 H 2.182601 1.091031 2.142549 3.500110 3.891541 6 7 8 9 10 6 C 0.000000 7 H 2.186358 0.000000 8 H 2.976455 4.485342 0.000000 9 H 2.181567 3.854086 2.404657 0.000000 10 H 1.103742 2.442373 3.909076 2.481354 0.000000 11 C 4.565916 5.040065 3.954096 5.742329 5.562469 12 C 5.150946 6.079697 3.624058 5.791674 6.175283 13 C 5.865839 6.648489 3.754352 6.117698 6.949126 14 C 5.307945 5.852398 3.156420 5.370630 6.402152 15 C 4.187641 4.459836 2.864668 4.735126 5.282124 16 C 4.738923 4.789193 3.931993 5.738929 5.796640 17 H 5.399074 5.698215 5.036222 6.750110 6.323079 18 H 4.563104 5.849522 2.910205 5.008731 5.536977 19 H 6.394456 7.421833 3.936637 6.338387 7.444830 20 H 5.212818 6.009441 2.638907 4.834244 6.261357 21 H 6.206176 6.485430 4.144393 6.244888 7.293061 22 H 6.741493 7.292475 4.807328 7.137536 7.832071 23 H 6.044515 7.004784 4.606951 6.738840 7.017337 24 H 3.668933 4.308879 3.621645 5.061409 4.597930 25 H 2.180104 1.769778 4.428666 4.325896 2.599541 26 H 1.106824 3.084042 2.786893 2.553146 1.770330 27 H 2.170619 2.684815 3.068358 1.769798 2.547519 28 H 3.472833 4.275457 1.772004 2.629818 4.329543 29 H 5.786365 5.632075 4.901519 6.764670 6.832434 30 H 3.472088 2.601856 4.193316 4.967552 4.329854 11 12 13 14 15 11 C 0.000000 12 C 1.579201 0.000000 13 C 2.655450 1.559988 0.000000 14 C 3.152174 2.655221 1.577001 0.000000 15 C 2.390129 2.670687 2.423784 1.497679 0.000000 16 C 1.492874 2.355954 2.525585 2.347034 1.388071 17 H 1.099610 2.232446 3.331750 4.040402 3.355123 18 H 2.185287 1.104358 2.176296 2.983986 2.955231 19 H 3.576963 2.179449 1.101996 2.199597 3.309805 20 H 3.923414 3.232227 2.222292 1.101894 2.160773 21 H 3.895209 3.508441 2.210331 1.102881 2.187794 22 H 2.989582 2.178487 1.105633 2.187635 2.990769 23 H 2.199814 1.101563 2.178559 3.574976 3.719883 24 H 1.102552 2.212100 3.444350 3.746491 2.749320 25 H 3.962008 5.132643 6.056675 5.675363 4.261739 26 H 4.082012 4.522563 5.435583 5.167192 4.164090 27 H 5.699171 6.099129 6.288425 5.242805 4.338329 28 H 4.846802 4.756148 4.458545 3.253864 2.935688 29 H 2.203079 2.911463 2.768474 2.700241 2.165935 30 H 3.074547 4.319984 4.731942 4.053567 2.566112 16 17 18 19 20 16 C 0.000000 17 H 2.174393 0.000000 18 H 3.026370 2.977616 0.000000 19 H 3.604033 4.232057 2.433785 0.000000 20 H 3.288111 4.901710 3.208102 2.371253 0.000000 21 H 2.826051 4.635166 4.004602 2.762841 1.771302 22 H 2.713635 3.359933 3.071004 1.770517 3.027767 23 H 3.183220 2.353073 1.776980 2.529281 4.158730 24 H 2.199488 1.770158 2.296994 4.245019 4.315307 25 H 4.191261 4.444561 4.925895 6.854154 5.994917 26 H 4.577539 4.878876 3.823551 5.891921 5.099133 27 H 5.331798 6.673168 5.586345 6.744672 4.895522 28 H 4.266221 5.931720 4.338668 4.754593 2.649127 29 H 1.083334 2.459539 3.796428 3.859564 3.774433 30 H 2.430626 3.648516 4.536167 5.706130 4.627554 21 22 23 24 25 21 H 0.000000 22 H 2.328110 0.000000 23 H 4.295504 2.430530 0.000000 24 H 4.616247 3.978722 2.849982 0.000000 25 H 6.443279 6.663202 5.889910 3.054209 0.000000 26 H 6.165897 6.341427 5.308838 3.111118 2.429503 27 H 5.923630 7.163398 7.143926 5.098276 3.785183 28 H 3.893806 5.353476 5.830121 4.655288 4.854226 29 H 2.783654 2.510273 3.506209 3.101559 5.079814 30 H 4.524977 5.109550 5.210498 2.834972 2.439958 26 27 28 29 30 26 H 0.000000 27 H 3.088113 0.000000 28 H 3.822268 2.396491 0.000000 29 H 5.653178 6.263816 5.085101 0.000000 30 H 3.797726 4.014659 4.097819 3.102903 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): 1.7538459 0.6445888 0.5812076 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 415.1995322235 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\TS IRC.chk" B after Tr= -0.000085 0.000383 0.000061 Rot= 1.000000 -0.000075 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) = 0.776648997924E-01 A.U. after 13 cycles NFock= 12 Conv=0.42D-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=8.78D-03 Max=9.95D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.33D-03 Max=2.63D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.21D-04 Max=4.39D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.53D-05 Max=1.18D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.47D-05 Max=2.12D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.51D-06 Max=4.01D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.63D-07 Max=5.70D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 67 RMS=8.53D-08 Max=8.26D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 3 RMS=1.37D-08 Max=1.17D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=2.08D-09 Max=1.66D-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 -0.003481181 0.001647307 -0.000940077 2 6 -0.001061978 -0.002057429 0.001369001 3 6 0.000160957 -0.002627438 0.000226006 4 6 0.001733021 -0.001593599 0.000244345 5 6 0.001267909 0.001275086 0.000725870 6 6 -0.001771510 0.001452328 -0.000200392 7 1 -0.000176652 0.000507973 -0.000161222 8 1 0.000189637 -0.000217652 0.000012250 9 1 0.000260144 0.000126127 0.000109644 10 1 -0.000176909 0.000283536 -0.000032620 11 6 0.002848620 -0.000749266 -0.001240258 12 6 0.000363478 0.000205863 -0.000090656 13 6 -0.001644229 0.002397486 0.001302685 14 6 -0.001644281 0.000401336 -0.000073431 15 6 0.000300967 -0.001635936 -0.000683028 16 6 0.003208054 0.000045741 -0.000824605 17 1 0.000353066 0.000006323 -0.000085127 18 1 -0.000059600 -0.000170092 0.000003066 19 1 -0.000420130 0.000249613 0.000180632 20 1 -0.000289874 -0.000012837 -0.000084534 21 1 -0.000093773 0.000076498 0.000038068 22 1 0.000012959 0.000433279 0.000222604 23 1 0.000097923 0.000109511 -0.000028858 24 1 0.000226248 -0.000195689 -0.000198928 25 1 -0.000688439 0.000098758 -0.000211800 26 1 -0.000195803 -0.000040796 -0.000035871 27 1 0.000113611 0.000269101 0.000104343 28 1 0.000269280 -0.000145178 0.000024279 29 1 0.000370871 0.000196865 0.000012193 30 1 -0.000072384 -0.000336822 0.000316420 ------------------------------------------------------------------- Cartesian Forces: Max 0.003481181 RMS 0.000971250 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 = 0.000000019 at pt 27 Maximum DWI gradient std dev = 0.003379320 at pt 71 Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17538 NET REACTION COORDINATE UP TO THIS POINT = 3.50702 # 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 -2.494350 -1.211896 -0.315044 2 6 0 -1.196880 -0.785926 -0.916596 3 6 0 -0.529106 0.340812 -0.553965 4 6 0 -1.195579 1.462210 0.192323 5 6 0 -2.678308 1.158433 0.486731 6 6 0 -2.874247 -0.314923 0.872240 7 1 0 -3.298256 -1.207104 -1.078120 8 1 0 -0.653647 1.650232 1.140676 9 1 0 -3.046509 1.819082 1.291032 10 1 0 -3.917913 -0.502050 1.178807 11 6 0 1.503895 -1.588322 0.452036 12 6 0 2.262745 -0.482697 1.286377 13 6 0 2.892376 0.676065 0.452836 14 6 0 1.942559 1.345879 -0.613294 15 6 0 0.889833 0.309776 -0.862780 16 6 0 1.492767 -0.939480 -0.892310 17 1 0 2.042028 -2.547117 0.465276 18 1 0 1.541379 -0.045394 1.999103 19 1 0 3.258956 1.450548 1.145803 20 1 0 1.507528 2.278677 -0.219975 21 1 0 2.520481 1.615970 -1.512937 22 1 0 3.777979 0.282228 -0.079137 23 1 0 3.058090 -0.963339 1.877873 24 1 0 0.508709 -1.771220 0.890007 25 1 0 -2.403143 -2.266169 0.021542 26 1 0 -2.242291 -0.560441 1.747107 27 1 0 -3.288745 1.387956 -0.408233 28 1 0 -1.115697 2.396134 -0.398954 29 1 0 2.330526 -1.156601 -1.544003 30 1 0 -0.766498 -1.503347 -1.616843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492227 0.000000 3 C 2.515983 1.359030 0.000000 4 C 3.015804 2.506755 1.502886 0.000000 5 C 2.509013 2.818596 2.524009 1.541895 0.000000 6 C 1.535750 2.497066 2.822009 2.537403 1.535508 7 H 1.108410 2.149246 3.215427 3.627742 2.903250 8 H 3.701228 3.234553 2.145204 1.108339 2.183749 9 H 3.474362 3.883402 3.453493 2.181848 1.104051 10 H 2.182202 3.446058 3.898323 3.498938 2.184672 11 C 4.088529 3.132280 2.977699 4.081710 5.003667 12 C 5.072103 4.112669 3.443757 4.115777 5.267518 13 C 5.759415 4.553546 3.582260 4.171003 5.591632 14 C 5.130042 3.806923 2.668859 3.241984 4.753694 15 C 3.750759 2.357505 1.452487 2.605818 3.908072 16 C 4.037889 2.694137 2.416940 3.764539 4.868353 17 H 4.792749 3.937244 3.998715 5.160553 6.001094 18 H 4.796156 4.067893 3.309716 3.609468 4.641360 19 H 6.505629 5.395348 4.297690 4.555452 5.980870 20 H 5.311136 4.146191 2.831033 2.853663 4.390399 21 H 5.880502 4.465815 3.441749 4.091535 5.588866 22 H 6.452145 5.156697 4.333576 5.118821 6.539999 23 H 5.974969 5.093653 4.525773 5.178616 6.272435 24 H 3.283802 2.672761 2.760941 3.721080 4.347709 25 H 1.110451 2.127508 3.261836 3.922778 3.466989 26 H 2.177245 2.870373 3.007024 2.757549 2.175588 27 H 2.720106 3.059427 2.955225 2.178882 1.107373 28 H 3.863367 3.224911 2.143004 1.108243 2.181306 29 H 4.979239 3.601893 3.376376 4.722967 5.879769 30 H 2.182910 1.090994 2.141725 3.500246 3.894241 6 7 8 9 10 6 C 0.000000 7 H 2.186247 0.000000 8 H 2.977408 4.481225 0.000000 9 H 2.181522 3.851501 2.403519 0.000000 10 H 1.103738 2.444340 3.910141 2.481853 0.000000 11 C 4.578892 5.054440 3.951892 5.746346 5.577112 12 C 5.156389 6.086078 3.616069 5.786742 6.181624 13 C 5.866166 6.649367 3.741177 6.105687 6.949462 14 C 5.307231 5.848070 3.147908 5.361080 6.400906 15 C 4.191520 4.459527 2.862340 4.734099 5.285977 16 C 4.751266 4.802088 3.930233 5.742968 5.810020 17 H 5.414617 5.718071 5.033942 6.755648 6.341318 18 H 4.565110 5.851576 2.903478 5.002635 5.539430 19 H 6.388107 7.416601 3.917699 6.317895 7.437820 20 H 5.207653 5.998553 2.630017 4.820127 6.254953 21 H 6.206489 6.482015 4.137381 6.236575 7.292764 22 H 6.746394 7.299944 4.795695 7.128318 7.837363 23 H 6.051807 7.014303 4.599043 6.734417 7.026100 24 H 3.683139 4.322584 3.622188 5.068596 4.614020 25 H 2.180135 1.769775 4.432990 4.326061 2.597288 26 H 1.106816 3.084663 2.789019 2.552822 1.770334 27 H 2.170533 2.680144 3.067841 1.769760 2.546894 28 H 3.472501 4.267101 1.772094 2.630033 4.329112 29 H 5.799683 5.648255 4.898071 6.767911 6.847271 30 H 3.471382 2.605337 4.190669 4.969177 4.330089 11 12 13 14 15 11 C 0.000000 12 C 1.579363 0.000000 13 C 2.656188 1.560114 0.000000 14 C 3.152284 2.656118 1.577161 0.000000 15 C 2.389266 2.670539 2.423880 1.497994 0.000000 16 C 1.492778 2.355461 2.525532 2.345853 1.387459 17 H 1.099568 2.232656 3.333489 4.040869 3.354568 18 H 2.185280 1.104346 2.176381 2.986838 2.956524 19 H 3.577189 2.179365 1.102001 2.199609 3.308854 20 H 3.924958 3.234909 2.222350 1.101846 2.161323 21 H 3.893848 3.508132 2.210427 1.102860 2.188118 22 H 2.992083 2.178457 1.105620 2.187566 2.992699 23 H 2.199804 1.101570 2.178495 3.575306 3.719320 24 H 1.102572 2.212248 3.444154 3.745951 2.747374 25 H 3.988703 5.152775 6.073326 5.686391 4.273314 26 H 4.094833 4.529201 5.437729 5.168996 4.168812 27 H 5.706811 6.098367 6.281280 5.235491 4.339308 28 H 4.843794 4.747829 4.443966 3.240665 2.930900 29 H 2.203151 2.910291 2.767980 2.697989 2.165623 30 H 3.072811 4.318186 4.735058 4.057609 2.568941 16 17 18 19 20 16 C 0.000000 17 H 2.174678 0.000000 18 H 3.026883 2.976893 0.000000 19 H 3.603549 4.233834 2.432289 0.000000 20 H 3.287672 4.903421 3.213527 2.370369 0.000000 21 H 2.823420 4.633955 4.006643 2.764346 1.771159 22 H 2.715882 3.363793 3.070634 1.770546 3.026647 23 H 3.181937 2.352906 1.777000 2.530439 4.161234 24 H 2.199276 1.770163 2.296732 4.243710 4.316406 25 H 4.215845 4.476090 4.939822 6.865662 6.000609 26 H 4.589211 4.893400 3.826870 5.888069 5.098151 27 H 5.339864 6.683184 5.583892 6.729883 4.881911 28 H 4.263075 5.929068 4.332642 4.734765 2.631946 29 H 1.083367 2.460481 3.796200 3.859309 3.772467 30 H 2.438683 3.648630 4.530672 5.706312 4.628838 21 22 23 24 25 21 H 0.000000 22 H 2.327219 0.000000 23 H 4.294118 2.428902 0.000000 24 H 4.614588 3.980454 2.850946 0.000000 25 H 6.455053 6.686609 5.913408 3.078651 0.000000 26 H 6.168359 6.347355 5.317279 3.125478 2.431658 27 H 5.917725 7.160274 7.144030 5.107492 3.784392 28 H 3.882191 5.340314 5.821554 4.654778 4.855039 29 H 2.779244 2.512207 3.503704 3.101802 5.107807 30 H 4.532678 5.119091 5.208851 2.825280 2.438198 26 27 28 29 30 26 H 0.000000 27 H 3.088172 0.000000 28 H 3.823104 2.395547 0.000000 29 H 5.665463 6.272236 5.080307 0.000000 30 H 3.792519 4.022698 4.100140 3.117226 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): 1.7537543 0.6439641 0.5806539 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 415.1404258978 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\TS IRC.chk" B after Tr= -0.000083 0.000384 0.000049 Rot= 1.000000 -0.000075 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) = 0.771309022757E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-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=8.78D-03 Max=9.92D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.32D-03 Max=2.62D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.21D-04 Max=4.39D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.52D-05 Max=1.18D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.47D-05 Max=2.11D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.48D-06 Max=3.92D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.54D-07 Max=5.48D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 67 RMS=8.40D-08 Max=8.11D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 2 RMS=1.35D-08 Max=1.21D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=2.04D-09 Max=1.66D-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 -0.003312856 0.001615898 -0.000931878 2 6 -0.000993260 -0.002004387 0.001350510 3 6 0.000164438 -0.002543683 0.000276324 4 6 0.001693798 -0.001528506 0.000256505 5 6 0.001256882 0.001259990 0.000698032 6 6 -0.001719428 0.001438638 -0.000249471 7 1 -0.000158424 0.000491378 -0.000159014 8 1 0.000183557 -0.000208415 0.000013920 9 1 0.000254673 0.000120762 0.000107649 10 1 -0.000172628 0.000278620 -0.000042075 11 6 0.002870458 -0.000766081 -0.001213808 12 6 0.000346746 0.000212465 -0.000098604 13 6 -0.001661138 0.002352268 0.001270768 14 6 -0.001642903 0.000370477 -0.000080129 15 6 0.000266468 -0.001604702 -0.000604953 16 6 0.002995133 -0.000010869 -0.000816206 17 1 0.000364624 0.000011380 -0.000090352 18 1 -0.000061759 -0.000167935 -0.000001640 19 1 -0.000419070 0.000243017 0.000175177 20 1 -0.000283291 -0.000012302 -0.000087378 21 1 -0.000095682 0.000068596 0.000034484 22 1 0.000006620 0.000427507 0.000219360 23 1 0.000094514 0.000113385 -0.000025168 24 1 0.000235754 -0.000208434 -0.000187729 25 1 -0.000663186 0.000103296 -0.000206542 26 1 -0.000196197 -0.000037708 -0.000036432 27 1 0.000114666 0.000266461 0.000101608 28 1 0.000263360 -0.000140959 0.000023700 29 1 0.000338973 0.000183173 -0.000001599 30 1 -0.000070842 -0.000323331 0.000304942 ------------------------------------------------------------------- Cartesian Forces: Max 0.003312856 RMS 0.000944651 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 = 0.000000017 at pt 26 Maximum DWI gradient std dev = 0.003466597 at pt 71 Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17538 NET REACTION COORDINATE UP TO THIS POINT = 3.68240 # 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 -2.502784 -1.207674 -0.317426 2 6 0 -1.199346 -0.791030 -0.913098 3 6 0 -0.528684 0.334272 -0.553184 4 6 0 -1.191203 1.458301 0.193011 5 6 0 -2.675050 1.161700 0.488515 6 6 0 -2.878670 -0.311190 0.871533 7 1 0 -3.303666 -1.192069 -1.083623 8 1 0 -0.647991 1.643918 1.141185 9 1 0 -3.038754 1.822891 1.294458 10 1 0 -3.923389 -0.493524 1.177392 11 6 0 1.511401 -1.590341 0.448898 12 6 0 2.263628 -0.482148 1.286108 13 6 0 2.888003 0.682133 0.456102 14 6 0 1.938284 1.346808 -0.613525 15 6 0 0.890464 0.305644 -0.864271 16 6 0 1.500334 -0.939588 -0.894420 17 1 0 2.053570 -2.546819 0.462378 18 1 0 1.539235 -0.050466 1.999177 19 1 0 3.246151 1.458403 1.151486 20 1 0 1.498747 2.278473 -0.222668 21 1 0 2.517535 1.617984 -1.511965 22 1 0 3.778553 0.295200 -0.072643 23 1 0 3.061067 -0.959826 1.877201 24 1 0 0.515982 -1.777899 0.884403 25 1 0 -2.423299 -2.263904 0.015565 26 1 0 -2.248271 -0.561626 1.746121 27 1 0 -3.285313 1.396228 -0.405273 28 1 0 -1.107591 2.391910 -0.398270 29 1 0 2.340867 -1.151172 -1.544408 30 1 0 -0.768434 -1.513439 -1.607806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492437 0.000000 3 C 2.515999 1.358540 0.000000 4 C 3.014666 2.506597 1.503057 0.000000 5 C 2.508615 2.820527 2.525205 1.541784 0.000000 6 C 1.535773 2.497055 2.822920 2.537526 1.535437 7 H 1.108473 2.148970 3.211169 3.621706 2.899484 8 H 3.701268 3.233116 2.144829 1.108407 2.183456 9 H 3.474155 3.884495 3.454015 2.181641 1.104082 10 H 2.182340 3.446602 3.899252 3.499067 2.184644 11 C 4.104554 3.137209 2.978297 4.082127 5.010156 12 C 5.080983 4.113891 3.441881 4.110481 5.265827 13 C 5.764572 4.555363 3.579583 4.160717 5.583779 14 C 5.131875 3.808519 2.667358 3.233670 4.746747 15 C 3.755436 2.360589 1.453126 2.603805 3.908420 16 C 4.053362 2.703829 2.419933 3.765202 4.874603 17 H 4.812667 3.944134 4.000011 5.161598 6.009462 18 H 4.800385 4.065662 3.307395 3.604706 4.638065 19 H 6.505069 5.393041 4.291730 4.539689 5.965583 20 H 5.307961 4.144665 2.828363 2.842763 4.378761 21 H 5.883440 4.469585 3.441893 4.084994 5.583283 22 H 6.463261 5.163888 4.334136 5.110954 6.535649 23 H 5.986172 5.095624 4.524133 5.173551 6.271552 24 H 3.298863 2.673438 2.760299 3.723640 4.356679 25 H 1.110325 2.128341 3.265511 3.924838 3.467250 26 H 2.177242 2.867807 3.007727 2.758559 2.175676 27 H 2.720363 3.064839 2.957808 2.178783 1.107376 28 H 3.861360 3.225612 2.143130 1.108255 2.180993 29 H 4.996963 3.614051 3.379851 4.722657 5.885710 30 H 2.183242 1.090954 2.140968 3.500416 3.896937 6 7 8 9 10 6 C 0.000000 7 H 2.186139 0.000000 8 H 2.978438 4.477187 0.000000 9 H 2.181465 3.849082 2.402348 0.000000 10 H 1.103735 2.446265 3.911292 2.482350 0.000000 11 C 4.592121 5.068738 3.950021 5.750568 5.592017 12 C 5.161815 6.092157 3.608141 5.781741 6.187983 13 C 5.866327 6.649823 3.727951 6.093489 6.949639 14 C 5.306355 5.843366 3.139442 5.351445 6.399486 15 C 4.195220 4.458921 2.860013 4.732959 5.289634 16 C 4.763314 4.814349 3.928548 5.746808 5.823070 17 H 5.430694 5.738069 5.032046 6.761544 6.360134 18 H 4.566996 5.853256 2.896730 4.996407 5.541831 19 H 6.381479 7.410858 3.898572 6.297089 7.430545 20 H 5.202443 5.987410 2.621304 4.806053 6.248496 21 H 6.206594 6.478136 4.130427 6.228189 7.292229 22 H 6.751133 7.306974 4.784005 7.118882 7.842486 23 H 6.059091 7.023549 4.591113 6.729853 7.034899 24 H 3.697982 4.336592 3.623480 5.076414 4.630710 25 H 2.180169 1.769771 4.437321 4.326227 2.595064 26 H 1.106809 3.085250 2.791285 2.552408 1.770342 27 H 2.170453 2.675776 3.067303 1.769722 2.546200 28 H 3.472156 4.258798 1.772186 2.630304 4.328644 29 H 5.812566 5.663457 4.894712 6.770859 6.861604 30 H 3.470681 2.608725 4.188122 4.970773 4.330277 11 12 13 14 15 11 C 0.000000 12 C 1.579512 0.000000 13 C 2.656919 1.560225 0.000000 14 C 3.152431 2.656979 1.577296 0.000000 15 C 2.388459 2.670267 2.423900 1.498274 0.000000 16 C 1.492684 2.355116 2.525770 2.344848 1.386886 17 H 1.099536 2.232828 3.335033 4.041187 3.354006 18 H 2.185258 1.104337 2.176454 2.989620 2.957541 19 H 3.577405 2.179269 1.102009 2.199598 3.307777 20 H 3.926689 3.237665 2.222400 1.101799 2.161878 21 H 3.892382 3.507739 2.210510 1.102843 2.188402 22 H 2.994537 2.178410 1.105608 2.187469 2.994636 23 H 2.199787 1.101579 2.178417 3.575601 3.718683 24 H 1.102588 2.212376 3.444079 3.745735 2.745769 25 H 4.015386 5.172641 6.089592 5.697052 4.284590 26 H 4.108062 4.535985 5.439889 5.170812 4.173483 27 H 5.714688 6.097525 6.273892 5.227980 4.340180 28 H 4.840985 4.739457 4.429228 3.227372 2.926070 29 H 2.203215 2.909533 2.768105 2.696019 2.165311 30 H 3.071416 4.316445 4.738120 4.061518 2.571740 16 17 18 19 20 16 C 0.000000 17 H 2.174894 0.000000 18 H 3.027367 2.976251 0.000000 19 H 3.603328 4.235437 2.430808 0.000000 20 H 3.287426 4.905157 3.219035 2.369437 0.000000 21 H 2.820857 4.632373 4.008605 2.765921 1.771006 22 H 2.718511 3.367327 3.070255 1.770589 3.025457 23 H 3.180909 2.352726 1.777016 2.531551 4.163757 24 H 2.199074 1.770175 2.296475 4.242501 4.318054 25 H 4.239904 4.507997 4.953352 6.876667 6.006030 26 H 4.600799 4.908648 3.830213 5.884113 5.097298 27 H 5.347683 6.693587 5.581269 6.714714 4.868155 28 H 4.259850 5.926609 4.326504 4.714684 2.614709 29 H 1.083397 2.461212 3.796204 3.859697 3.770760 30 H 2.446535 3.649280 4.525036 5.706350 4.630045 21 22 23 24 25 21 H 0.000000 22 H 2.326278 0.000000 23 H 4.292666 2.427297 0.000000 24 H 4.613113 3.982217 2.851728 0.000000 25 H 6.466393 6.709677 5.936715 3.103297 0.000000 26 H 6.170797 6.353319 5.325863 3.140537 2.433764 27 H 5.911597 7.156892 7.144034 5.117440 3.783747 28 H 3.870506 5.326972 5.812883 4.654949 4.855816 29 H 2.774975 2.514960 3.501816 3.101954 5.135073 30 H 4.540108 5.128644 5.207384 2.816162 2.436619 26 27 28 29 30 26 H 0.000000 27 H 3.088227 0.000000 28 H 3.823995 2.394557 0.000000 29 H 5.677618 6.280189 5.075326 0.000000 30 H 3.787439 4.030747 4.102409 3.130976 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): 1.7536148 0.6433783 0.5801146 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 415.0832949351 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\TS IRC.chk" B after Tr= -0.000081 0.000385 0.000038 Rot= 1.000000 -0.000075 0.000026 0.000012 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) = 0.766111241476E-01 A.U. after 13 cycles NFock= 12 Conv=0.35D-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=8.78D-03 Max=9.90D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.32D-03 Max=2.60D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.21D-04 Max=4.38D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.51D-05 Max=1.19D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.47D-05 Max=2.10D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.45D-06 Max=3.82D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.47D-07 Max=5.28D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 67 RMS=8.29D-08 Max=7.97D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 2 RMS=1.34D-08 Max=1.24D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=2.01D-09 Max=1.66D-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 -0.003152263 0.001582844 -0.000919154 2 6 -0.000934277 -0.001945297 0.001329615 3 6 0.000166136 -0.002459795 0.000321583 4 6 0.001649656 -0.001466487 0.000269838 5 6 0.001238410 0.001240496 0.000669830 6 6 -0.001671617 0.001422028 -0.000291119 7 1 -0.000141743 0.000474057 -0.000156127 8 1 0.000176998 -0.000199668 0.000015772 9 1 0.000248219 0.000115514 0.000105148 10 1 -0.000168541 0.000273319 -0.000050392 11 6 0.002880373 -0.000778174 -0.001187338 12 6 0.000329167 0.000215997 -0.000105504 13 6 -0.001670202 0.002299625 0.001235858 14 6 -0.001632176 0.000339240 -0.000090464 15 6 0.000236112 -0.001572905 -0.000535220 16 6 0.002810307 -0.000054877 -0.000804015 17 1 0.000373067 0.000015952 -0.000094336 18 1 -0.000063595 -0.000165449 -0.000006202 19 1 -0.000416677 0.000235661 0.000169383 20 1 -0.000275882 -0.000011874 -0.000090203 21 1 -0.000096581 0.000060784 0.000030774 22 1 0.000000749 0.000420486 0.000215781 23 1 0.000090736 0.000116386 -0.000021556 24 1 0.000243322 -0.000218435 -0.000178015 25 1 -0.000637556 0.000107228 -0.000200785 26 1 -0.000196440 -0.000034563 -0.000036623 27 1 0.000115233 0.000262790 0.000098516 28 1 0.000256906 -0.000136776 0.000023532 29 1 0.000311676 0.000171865 -0.000012591 30 1 -0.000069515 -0.000309972 0.000294014 ------------------------------------------------------------------- Cartesian Forces: Max 0.003152263 RMS 0.000918562 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 = 0.000000015 at pt 26 Maximum DWI gradient std dev = 0.003550209 at pt 71 Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17539 NET REACTION COORDINATE UP TO THIS POINT = 3.85779 # 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 -2.511033 -1.203426 -0.319834 2 6 0 -1.201732 -0.796113 -0.909562 3 6 0 -0.528246 0.327776 -0.552267 4 6 0 -1.186828 1.454444 0.193755 5 6 0 -2.671759 1.165001 0.490273 6 6 0 -2.883094 -0.307401 0.870704 7 1 0 -3.308706 -1.177166 -1.089174 8 1 0 -0.642393 1.637698 1.141767 9 1 0 -3.031001 1.826641 1.297892 10 1 0 -3.928894 -0.484936 1.175688 11 6 0 1.519128 -1.592440 0.445744 12 6 0 2.264488 -0.481577 1.285814 13 6 0 2.883492 0.688220 0.459363 14 6 0 1.933929 1.347680 -0.613794 15 6 0 0.891035 0.301483 -0.865626 16 6 0 1.507648 -0.939803 -0.896554 17 1 0 2.065672 -2.546398 0.459289 18 1 0 1.536970 -0.055592 1.999118 19 1 0 3.233085 1.466247 1.157148 20 1 0 1.489970 2.278276 -0.225526 21 1 0 2.514490 1.619806 -1.511084 22 1 0 3.778977 0.308291 -0.066091 23 1 0 3.064010 -0.956134 1.876627 24 1 0 0.523651 -1.785049 0.878938 25 1 0 -2.443210 -2.261450 0.009607 26 1 0 -2.254422 -0.562747 1.745109 27 1 0 -3.281777 1.404603 -0.402339 28 1 0 -1.099471 2.387702 -0.397566 29 1 0 2.350668 -1.145914 -1.545124 30 1 0 -0.770393 -1.523379 -1.598848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492632 0.000000 3 C 2.515958 1.358076 0.000000 4 C 3.013564 2.506500 1.503217 0.000000 5 C 2.508297 2.822497 2.526358 1.541662 0.000000 6 C 1.535796 2.497031 2.823757 2.537652 1.535369 7 H 1.108538 2.148675 3.206880 3.615750 2.895876 8 H 3.701362 3.231756 2.144453 1.108476 2.183166 9 H 3.474005 3.885604 3.454485 2.181426 1.104115 10 H 2.182463 3.447102 3.900094 3.499187 2.184599 11 C 4.120636 3.142303 2.979093 4.082794 5.016872 12 C 5.089673 4.115008 3.439907 4.105162 5.264090 13 C 5.769434 4.557001 3.576768 4.150320 5.575759 14 C 5.133444 3.809948 2.665764 3.225316 4.739694 15 C 3.759881 2.363540 1.453700 2.601754 3.908661 16 C 4.068403 2.713219 2.422840 3.765820 4.880670 17 H 4.832890 3.951351 4.001566 5.162945 6.018197 18 H 4.804310 4.063161 3.304793 3.599808 4.634637 19 H 6.504115 5.390470 4.285537 4.523704 5.950013 20 H 5.304636 4.143070 2.825669 2.831915 4.367120 21 H 5.886050 4.473120 3.441934 4.078428 5.577585 22 H 6.474094 5.170939 4.334618 5.102980 6.531117 23 H 5.997224 5.097549 4.522417 5.168420 6.270585 24 H 3.314310 2.674635 2.760230 3.726867 4.366292 25 H 1.110201 2.129167 3.269080 3.926866 3.467541 26 H 2.177225 2.865291 3.008431 2.759623 2.175752 27 H 2.720784 3.070344 2.960400 2.178675 1.107378 28 H 3.859371 3.226341 2.143251 1.108270 2.180675 29 H 5.014058 3.625720 3.383145 4.722228 5.891345 30 H 2.183592 1.090910 2.140266 3.500611 3.899617 6 7 8 9 10 6 C 0.000000 7 H 2.186037 0.000000 8 H 2.979535 4.473230 0.000000 9 H 2.181399 3.846824 2.401150 0.000000 10 H 1.103735 2.448145 3.912520 2.482848 0.000000 11 C 4.605592 5.082953 3.948470 5.754993 5.607168 12 C 5.167229 6.097943 3.600283 5.776697 6.194362 13 C 5.866343 6.649883 3.714707 6.081148 6.949678 14 C 5.305350 5.838327 3.131061 5.341767 6.397924 15 C 4.198766 4.458049 2.857709 4.731731 5.293122 16 C 4.775118 4.826046 3.926950 5.750490 5.835845 17 H 5.447261 5.758166 5.030511 6.767776 6.379472 18 H 4.568774 5.854576 2.889966 4.990078 5.544190 19 H 6.374600 7.404635 3.879299 6.276023 7.423031 20 H 5.197223 5.976057 2.612815 4.792071 6.242020 21 H 6.206525 6.473845 4.123572 6.219774 7.291493 22 H 6.755727 7.313585 4.772290 7.109264 7.847451 23 H 6.066365 7.032520 4.583165 6.725171 7.043724 24 H 3.713412 4.350857 3.625457 5.084819 4.647958 25 H 2.180205 1.769767 4.441631 4.326392 2.592876 26 H 1.106804 3.085804 2.793675 2.551912 1.770353 27 H 2.170378 2.671703 3.066748 1.769686 2.545444 28 H 3.471801 4.250568 1.772279 2.630622 4.328142 29 H 5.825083 5.677797 4.891451 6.773565 6.875508 30 H 3.469985 2.612024 4.185662 4.972332 4.330421 11 12 13 14 15 11 C 0.000000 12 C 1.579650 0.000000 13 C 2.657646 1.560324 0.000000 14 C 3.152616 2.657811 1.577410 0.000000 15 C 2.387705 2.669878 2.423849 1.498525 0.000000 16 C 1.492591 2.354889 2.526245 2.343981 1.386347 17 H 1.099513 2.232970 3.336402 4.041375 3.353446 18 H 2.185222 1.104332 2.176516 2.992333 2.958293 19 H 3.577612 2.179163 1.102019 2.199568 3.306583 20 H 3.928600 3.240496 2.222444 1.101753 2.162443 21 H 3.890815 3.507271 2.210583 1.102829 2.188652 22 H 2.996943 2.178351 1.105595 2.187352 2.996583 23 H 2.199766 1.101589 2.178331 3.575869 3.717980 24 H 1.102602 2.212487 3.444118 3.745815 2.744466 25 H 4.042019 5.192213 6.105456 5.707346 4.295562 26 H 4.121687 4.542917 5.442079 5.172664 4.178126 27 H 5.722779 6.096605 6.266281 5.220301 4.340953 28 H 4.838364 4.731042 4.414359 3.214019 2.921217 29 H 2.203270 2.909120 2.768739 2.694264 2.164995 30 H 3.070347 4.314757 4.741126 4.065301 2.574505 16 17 18 19 20 16 C 0.000000 17 H 2.175051 0.000000 18 H 3.027805 2.975687 0.000000 19 H 3.603318 4.236883 2.429343 0.000000 20 H 3.287343 4.906921 3.224622 2.368466 0.000000 21 H 2.818329 4.630449 4.010489 2.767566 1.770842 22 H 2.721459 3.370562 3.069869 1.770642 3.024204 23 H 3.180103 2.352544 1.777029 2.532620 4.166300 24 H 2.198878 1.770193 2.296223 4.241386 4.320211 25 H 4.263468 4.540201 4.966468 6.887155 6.011181 26 H 4.612345 4.924572 3.833586 5.880072 5.096595 27 H 5.355285 6.704328 5.578484 6.699196 4.854290 28 H 4.256566 5.924329 4.320255 4.694386 2.597456 29 H 1.083424 2.461758 3.796387 3.860611 3.769246 30 H 2.454231 3.650446 4.519257 5.706243 4.631180 21 22 23 24 25 21 H 0.000000 22 H 2.325296 0.000000 23 H 4.291156 2.425717 0.000000 24 H 4.611798 3.984005 2.852350 0.000000 25 H 6.477302 6.732378 5.959789 3.128092 0.000000 26 H 6.173237 6.359328 5.334582 3.156258 2.435816 27 H 5.905280 7.153265 7.143933 5.128044 3.783231 28 H 3.858795 5.313481 5.804116 4.655732 4.856546 29 H 2.770777 2.518396 3.500464 3.102025 5.161674 30 H 4.547281 5.138202 5.206086 2.807570 2.435199 26 27 28 29 30 26 H 0.000000 27 H 3.088277 0.000000 28 H 3.824934 2.393526 0.000000 29 H 5.689690 6.287728 5.070186 0.000000 30 H 3.782487 4.038782 4.104623 3.144262 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): 1.7534381 0.6428254 0.5795864 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 415.0278537773 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\TS IRC.chk" B after Tr= -0.000078 0.000385 0.000028 Rot= 1.000000 -0.000075 0.000026 0.000011 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) = 0.761054480013E-01 A.U. after 13 cycles NFock= 12 Conv=0.33D-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=8.77D-03 Max=9.90D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.32D-03 Max=2.59D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.21D-04 Max=4.38D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.50D-05 Max=1.19D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.47D-05 Max=2.10D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.43D-06 Max=3.74D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.40D-07 Max=5.09D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 66 RMS=8.19D-08 Max=7.84D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 2 RMS=1.34D-08 Max=1.26D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.98D-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 -0.002998841 0.001548277 -0.000902408 2 6 -0.000883022 -0.001882129 0.001306766 3 6 0.000166506 -0.002376198 0.000361614 4 6 0.001601768 -0.001407812 0.000283857 5 6 0.001213866 0.001217253 0.000641264 6 6 -0.001627552 0.001402949 -0.000326081 7 1 -0.000126452 0.000456282 -0.000152678 8 1 0.000170084 -0.000191484 0.000017768 9 1 0.000240985 0.000110414 0.000102200 10 1 -0.000164634 0.000267717 -0.000057704 11 6 0.002879604 -0.000785279 -0.001160866 12 6 0.000311321 0.000217053 -0.000111427 13 6 -0.001671979 0.002241129 0.001199069 14 6 -0.001613026 0.000308045 -0.000103173 15 6 0.000209510 -0.001539963 -0.000473071 16 6 0.002647605 -0.000088406 -0.000789089 17 1 0.000378797 0.000020152 -0.000097303 18 1 -0.000065067 -0.000162687 -0.000010553 19 1 -0.000413119 0.000227717 0.000163373 20 1 -0.000267753 -0.000011518 -0.000092922 21 1 -0.000096551 0.000053117 0.000027052 22 1 -0.000004646 0.000412457 0.000211980 23 1 0.000086691 0.000118570 -0.000018075 24 1 0.000249224 -0.000226007 -0.000169487 25 1 -0.000611824 0.000110562 -0.000194631 26 1 -0.000196555 -0.000031383 -0.000036468 27 1 0.000115383 0.000258235 0.000095116 28 1 0.000250077 -0.000132639 0.000023756 29 1 0.000288003 0.000162385 -0.000021372 30 1 -0.000068404 -0.000296812 0.000283494 ------------------------------------------------------------------- Cartesian Forces: Max 0.002998841 RMS 0.000892766 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 = 0.000000014 at pt 13 Maximum DWI gradient std dev = 0.003630997 at pt 36 Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17539 NET REACTION COORDINATE UP TO THIS POINT = 4.03317 # 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 -2.519104 -1.199154 -0.322260 2 6 0 -1.204053 -0.801166 -0.905991 3 6 0 -0.527795 0.321324 -0.551221 4 6 0 -1.182464 1.450635 0.194560 5 6 0 -2.668449 1.168329 0.492002 6 6 0 -2.887527 -0.303560 0.869762 7 1 0 -3.313397 -1.162415 -1.094755 8 1 0 -0.636867 1.631557 1.142432 9 1 0 -3.023272 1.830334 1.301320 10 1 0 -3.934434 -0.476290 1.173712 11 6 0 1.527062 -1.594611 0.442571 12 6 0 2.265325 -0.480990 1.285496 13 6 0 2.878857 0.694313 0.462613 14 6 0 1.929513 1.348492 -0.614108 15 6 0 0.891554 0.297296 -0.866859 16 6 0 1.514749 -0.940104 -0.898705 17 1 0 2.078282 -2.545856 0.456029 18 1 0 1.534590 -0.060766 1.998927 19 1 0 3.219779 1.474058 1.162784 20 1 0 1.481218 2.278083 -0.228554 21 1 0 2.511371 1.621431 -1.510297 22 1 0 3.779257 0.321478 -0.059483 23 1 0 3.066908 -0.952280 1.876151 24 1 0 0.531688 -1.792622 0.873589 25 1 0 -2.462860 -2.258813 0.003680 26 1 0 -2.260750 -0.563798 1.744081 27 1 0 -3.278144 1.413058 -0.399440 28 1 0 -1.091347 2.383510 -0.396829 29 1 0 2.360006 -1.140788 -1.546107 30 1 0 -0.772381 -1.533166 -1.589963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492814 0.000000 3 C 2.515868 1.357635 0.000000 4 C 3.012489 2.506449 1.503371 0.000000 5 C 2.508048 2.824491 2.527475 1.541531 0.000000 6 C 1.535820 2.496998 2.824537 2.537782 1.535303 7 H 1.108603 2.148364 3.202576 3.609881 2.892425 8 H 3.701495 3.230462 2.144077 1.108544 2.182880 9 H 3.473902 3.886717 3.454913 2.181206 1.104149 10 H 2.182573 3.447562 3.900868 3.499302 2.184541 11 C 4.136763 3.147564 2.980078 4.083695 5.023802 12 C 5.098176 4.116030 3.437841 4.099825 5.262319 13 C 5.774013 4.558474 3.573829 4.139831 5.567598 14 C 5.134771 3.811229 2.664093 3.216952 4.732567 15 C 3.764112 2.366372 1.454220 2.599683 3.908813 16 C 4.083058 2.722359 2.425681 3.766407 4.886584 17 H 4.853380 3.958884 4.003362 5.164569 6.027265 18 H 4.807938 4.060407 3.301920 3.594782 4.631094 19 H 6.502784 5.387649 4.279126 4.507522 5.934193 20 H 5.301182 4.141422 2.822968 2.821152 4.355512 21 H 5.888362 4.476442 3.441893 4.071870 5.571807 22 H 6.484653 5.177865 4.335031 5.094920 6.526423 23 H 6.008118 5.099436 4.520629 5.163227 6.269542 24 H 3.330104 2.676319 2.760680 3.730699 4.376496 25 H 1.110080 2.129984 3.272538 3.928849 3.467856 26 H 2.177197 2.862836 3.009150 2.760735 2.175818 27 H 2.721351 3.075912 2.962995 2.178559 1.107380 28 H 3.857400 3.227090 2.143370 1.108286 2.180352 29 H 5.030598 3.636978 3.386290 4.721704 5.896716 30 H 2.183959 1.090863 2.139613 3.500823 3.902272 6 7 8 9 10 6 C 0.000000 7 H 2.185938 0.000000 8 H 2.980688 4.469352 0.000000 9 H 2.181323 3.844723 2.399934 0.000000 10 H 1.103737 2.449978 3.913815 2.483347 0.000000 11 C 4.619297 5.097078 3.947221 5.759621 5.622557 12 C 5.172639 6.103447 3.592497 5.771630 6.200768 13 C 5.866234 6.649575 3.701472 6.068698 6.949597 14 C 5.304246 5.832991 3.122798 5.332083 6.396249 15 C 4.202182 4.456939 2.855446 4.730440 5.296463 16 C 4.786721 4.837236 3.925447 5.754048 5.848387 17 H 5.464277 5.778325 5.029311 6.774320 6.399291 18 H 4.570457 5.855551 2.883187 4.983675 5.546518 19 H 6.367494 7.397964 3.859914 6.254743 7.415304 20 H 5.192024 5.964534 2.604588 4.778223 6.235559 21 H 6.206317 6.469188 4.116853 6.211368 7.290592 22 H 6.760191 7.319800 4.760573 7.099495 7.852275 23 H 6.073627 7.041216 4.575205 6.720391 7.052572 24 H 3.729390 4.365343 3.628058 5.093771 4.665731 25 H 2.180242 1.769763 4.445896 4.326552 2.590732 26 H 1.106800 3.086324 2.796170 2.551342 1.770366 27 H 2.170308 2.667914 3.066180 1.769651 2.544634 28 H 3.471435 4.242428 1.772374 2.630978 4.327609 29 H 5.837292 5.691370 4.888291 6.776067 6.889045 30 H 3.469297 2.615234 4.183279 4.973847 4.330527 11 12 13 14 15 11 C 0.000000 12 C 1.579781 0.000000 13 C 2.658368 1.560414 0.000000 14 C 3.152839 2.658621 1.577508 0.000000 15 C 2.387004 2.669383 2.423735 1.498751 0.000000 16 C 1.492499 2.354758 2.526915 2.343224 1.385837 17 H 1.099496 2.233086 3.337613 4.041445 3.352890 18 H 2.185173 1.104330 2.176569 2.994983 2.958789 19 H 3.577811 2.179049 1.102030 2.199522 3.305276 20 H 3.930683 3.243401 2.222484 1.101708 2.163019 21 H 3.889149 3.506732 2.210649 1.102818 2.188870 22 H 2.999306 2.178282 1.105582 2.187217 2.998544 23 H 2.199742 1.101600 2.178237 3.576116 3.717217 24 H 1.102612 2.212587 3.444262 3.746165 2.743432 25 H 4.068571 5.211472 6.120908 5.717277 4.306231 26 H 4.135701 4.550001 5.444314 5.174574 4.182763 27 H 5.731061 6.095610 6.258465 5.212479 4.341634 28 H 4.835918 4.722586 4.399380 3.200636 2.916352 29 H 2.203314 2.908999 2.769794 2.692668 2.164674 30 H 3.069594 4.313119 4.744077 4.068965 2.577237 16 17 18 19 20 16 C 0.000000 17 H 2.175158 0.000000 18 H 3.028184 2.975199 0.000000 19 H 3.603477 4.238187 2.427896 0.000000 20 H 3.287393 4.908719 3.230283 2.367461 0.000000 21 H 2.815806 4.628205 4.012298 2.769282 1.770670 22 H 2.724680 3.373526 3.069477 1.770704 3.022891 23 H 3.179493 2.352364 1.777039 2.533649 4.168865 24 H 2.198686 1.770218 2.295980 4.240361 4.322842 25 H 4.286568 4.572634 4.979160 6.897118 6.016071 26 H 4.623885 4.941136 3.837003 5.875965 5.096067 27 H 5.362691 6.715365 5.575547 6.683357 4.840350 28 H 4.253237 5.922209 4.313893 4.673896 2.580217 29 H 1.083449 2.462141 3.796712 3.861958 3.767876 30 H 2.461813 3.652109 4.513337 5.705993 4.632252 21 22 23 24 25 21 H 0.000000 22 H 2.324279 0.000000 23 H 4.289596 2.424166 0.000000 24 H 4.610619 3.985818 2.852831 0.000000 25 H 6.487788 6.754696 5.982601 3.152998 0.000000 26 H 6.175705 6.365394 5.343435 3.172613 2.437810 27 H 5.898805 7.149407 7.143726 5.139242 3.782834 28 H 3.847096 5.299864 5.795257 4.657068 4.857223 29 H 2.766594 2.522409 3.499585 3.102026 5.187664 30 H 4.554213 5.147765 5.204951 2.799464 2.433923 26 27 28 29 30 26 H 0.000000 27 H 3.088322 0.000000 28 H 3.825915 2.392460 0.000000 29 H 5.701722 6.294895 5.064914 0.000000 30 H 3.777666 4.046780 4.106782 3.157171 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): 1.7532339 0.6423000 0.5790666 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 414.9738381407 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\TS IRC.chk" B after Tr= -0.000076 0.000385 0.000019 Rot= 1.000000 -0.000075 0.000026 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) = 0.756138361716E-01 A.U. after 13 cycles NFock= 12 Conv=0.33D-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=8.77D-03 Max=9.91D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.31D-03 Max=2.58D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.21D-04 Max=4.37D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.49D-05 Max=1.19D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.46D-05 Max=2.09D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.40D-06 Max=3.66D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.34D-07 Max=4.91D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 66 RMS=8.11D-08 Max=7.73D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 2 RMS=1.33D-08 Max=1.28D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.94D-09 Max=1.63D-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 -0.002851955 0.001512245 -0.000882136 2 6 -0.000837896 -0.001816382 0.001282299 3 6 0.000165932 -0.002293122 0.000396492 4 6 0.001551105 -0.001352474 0.000298228 5 6 0.001184440 0.001190846 0.000612325 6 6 -0.001586638 0.001381763 -0.000355117 7 1 -0.000112417 0.000438239 -0.000148782 8 1 0.000162922 -0.000183895 0.000019868 9 1 0.000233141 0.000105487 0.000098862 10 1 -0.000160879 0.000261883 -0.000064134 11 6 0.002869228 -0.000787370 -0.001134391 12 6 0.000293637 0.000216121 -0.000116452 13 6 -0.001667072 0.002178068 0.001161185 14 6 -0.001586413 0.000277229 -0.000117273 15 6 0.000186157 -0.001505482 -0.000417720 16 6 0.002502251 -0.000113357 -0.000772207 17 1 0.000382141 0.000024068 -0.000099433 18 1 -0.000066151 -0.000159702 -0.000014650 19 1 -0.000408539 0.000219325 0.000157235 20 1 -0.000259023 -0.000011211 -0.000095475 21 1 -0.000095689 0.000045641 0.000023399 22 1 -0.000009574 0.000403616 0.000208027 23 1 0.000082459 0.000119999 -0.000014764 24 1 0.000253665 -0.000231425 -0.000161895 25 1 -0.000586172 0.000113310 -0.000188160 26 1 -0.000196545 -0.000028186 -0.000036013 27 1 0.000115183 0.000252928 0.000091444 28 1 0.000243006 -0.000128550 0.000024358 29 1 0.000267172 0.000154282 -0.000028410 30 1 -0.000067476 -0.000283895 0.000273289 ------------------------------------------------------------------- Cartesian Forces: Max 0.002869228 RMS 0.000867107 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 = 0.000000013 at pt 13 Maximum DWI gradient std dev = 0.003714724 at pt 36 Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17539 NET REACTION COORDINATE UP TO THIS POINT = 4.20856 # 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 -2.527005 -1.194862 -0.324696 2 6 0 -1.206321 -0.806181 -0.902387 3 6 0 -0.527332 0.314918 -0.550051 4 6 0 -1.178119 1.446866 0.195430 5 6 0 -2.665130 1.171676 0.493700 6 6 0 -2.891979 -0.299670 0.868718 7 1 0 -3.317756 -1.147833 -1.100353 8 1 0 -0.631424 1.625481 1.143188 9 1 0 -3.015586 1.833971 1.304729 10 1 0 -3.940016 -0.467591 1.171473 11 6 0 1.535188 -1.596844 0.439379 12 6 0 2.266136 -0.480390 1.285155 13 6 0 2.874107 0.700400 0.465851 14 6 0 1.925051 1.349241 -0.614473 15 6 0 0.892025 0.293086 -0.867979 16 6 0 1.521666 -0.940475 -0.900872 17 1 0 2.091355 -2.545196 0.452612 18 1 0 1.532101 -0.065985 1.998603 19 1 0 3.206251 1.481822 1.168387 20 1 0 1.472512 2.277892 -0.231756 21 1 0 2.508199 1.622853 -1.509608 22 1 0 3.779399 0.334743 -0.052820 23 1 0 3.069753 -0.948277 1.875773 24 1 0 0.540067 -1.800574 0.868333 25 1 0 -2.482239 -2.255998 -0.002206 26 1 0 -2.267260 -0.564776 1.743044 27 1 0 -3.274418 1.421575 -0.396588 28 1 0 -1.083224 2.379332 -0.396044 29 1 0 2.368944 -1.135761 -1.547325 30 1 0 -0.774406 -1.542802 -1.581146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492986 0.000000 3 C 2.515734 1.357214 0.000000 4 C 3.011437 2.506436 1.503520 0.000000 5 C 2.507859 2.826500 2.528563 1.541394 0.000000 6 C 1.535842 2.496960 2.825275 2.537917 1.535239 7 H 1.108667 2.148040 3.198272 3.604104 2.889126 8 H 3.701655 3.229220 2.143704 1.108613 2.182598 9 H 3.473841 3.887828 3.455306 2.180982 1.104184 10 H 2.182670 3.447989 3.901587 3.499412 2.184470 11 C 4.152928 3.152991 2.981240 4.084815 5.030937 12 C 5.106495 4.116969 3.435689 4.094472 5.260523 13 C 5.778321 4.559797 3.570775 4.129270 5.559318 14 C 5.135878 3.812379 2.662359 3.208603 4.725393 15 C 3.768145 2.369099 1.454692 2.597603 3.908893 16 C 4.097369 2.731291 2.428473 3.766977 4.892369 17 H 4.874101 3.966720 4.005385 5.166446 6.036637 18 H 4.811282 4.057412 3.298786 3.589630 4.627450 19 H 6.501089 5.384594 4.272509 4.491165 5.918151 20 H 5.297622 4.139734 2.820275 2.810504 4.343970 21 H 5.890401 4.479574 3.441786 4.065349 5.565980 22 H 6.494948 5.184677 4.335385 5.086790 6.521587 23 H 6.018851 5.101291 4.518772 5.157972 6.268430 24 H 3.346212 2.678458 2.761605 3.735081 4.387244 25 H 1.109961 2.130789 3.275883 3.930776 3.468188 26 H 2.177160 2.860450 3.009900 2.761891 2.175874 27 H 2.722047 3.081518 2.965590 2.178439 1.107381 28 H 3.855445 3.227852 2.143488 1.108304 2.180023 29 H 5.046646 3.647888 3.389312 4.721103 5.901860 30 H 2.184338 1.090814 2.139001 3.501046 3.904896 6 7 8 9 10 6 C 0.000000 7 H 2.185843 0.000000 8 H 2.981886 4.465549 0.000000 9 H 2.181240 3.842770 2.398707 0.000000 10 H 1.103740 2.451761 3.915167 2.483851 0.000000 11 C 4.633227 5.111110 3.946256 5.764449 5.638177 12 C 5.178052 6.108681 3.584788 5.766562 6.207207 13 C 5.866019 6.648919 3.688266 6.056169 6.949416 14 C 5.303069 5.827391 3.114682 5.322424 6.394490 15 C 4.205492 4.455615 2.853238 4.729103 5.299681 16 C 4.798160 4.847969 3.924042 5.757507 5.860735 17 H 5.481710 5.798518 5.028417 6.781155 6.419552 18 H 4.572060 5.856197 2.876393 4.977224 5.548829 19 H 6.360182 7.390869 3.840446 6.233286 7.407385 20 H 5.186872 5.952876 2.596662 4.764544 6.229140 21 H 6.206001 6.464205 4.110299 6.203004 7.289556 22 H 6.764540 7.325638 4.748874 7.089602 7.856972 23 H 6.080880 7.049640 4.567234 6.715531 7.061442 24 H 3.745885 4.380023 3.631225 5.103238 4.684004 25 H 2.180279 1.769758 4.450093 4.326707 2.588637 26 H 1.106798 3.086812 2.798752 2.550706 1.770382 27 H 2.170240 2.664399 3.065600 1.769616 2.543774 28 H 3.471061 4.234393 1.772470 2.631362 4.327047 29 H 5.849241 5.704252 4.885236 6.778399 6.902267 30 H 3.468620 2.618357 4.180963 4.975315 4.330598 11 12 13 14 15 11 C 0.000000 12 C 1.579903 0.000000 13 C 2.659085 1.560498 0.000000 14 C 3.153095 2.659412 1.577593 0.000000 15 C 2.386352 2.668789 2.423562 1.498957 0.000000 16 C 1.492406 2.354703 2.527746 2.342550 1.385353 17 H 1.099486 2.233182 3.338678 4.041407 3.352343 18 H 2.185113 1.104331 2.176615 2.997572 2.959041 19 H 3.578001 2.178928 1.102042 2.199463 3.303865 20 H 3.932929 3.246379 2.222522 1.101662 2.163609 21 H 3.887383 3.506127 2.210711 1.102811 2.189061 22 H 3.001628 2.178207 1.105568 2.187068 3.000525 23 H 2.199718 1.101612 2.178140 3.576346 3.716404 24 H 1.102620 2.212677 3.444503 3.746762 2.742638 25 H 4.095022 5.230407 6.135944 5.726852 4.316602 26 H 4.150098 4.557243 5.446609 5.176565 4.187416 27 H 5.739512 6.094544 6.250459 5.204535 4.342228 28 H 4.833631 4.714091 4.384306 3.187244 2.911487 29 H 2.203347 2.909128 2.771201 2.691187 2.164348 30 H 3.069147 4.311531 4.746977 4.072522 2.579938 16 17 18 19 20 16 C 0.000000 17 H 2.175223 0.000000 18 H 3.028498 2.974785 0.000000 19 H 3.603773 4.239364 2.426467 0.000000 20 H 3.287556 4.910551 3.236018 2.366428 0.000000 21 H 2.813265 4.625657 4.014036 2.771069 1.770488 22 H 2.728137 3.376241 3.069083 1.770773 3.021520 23 H 3.179055 2.352191 1.777048 2.534641 4.171453 24 H 2.198497 1.770248 2.295745 4.239421 4.325914 25 H 4.309230 4.605243 4.991426 6.906556 6.020707 26 H 4.635451 4.958307 3.840475 5.871807 5.095733 27 H 5.369917 6.726658 5.572468 6.667221 4.826364 28 H 4.249874 5.920232 4.307417 4.653232 2.563019 29 H 1.083475 2.462379 3.797148 3.863667 3.766609 30 H 2.469315 3.654252 4.507280 5.705604 4.633271 21 22 23 24 25 21 H 0.000000 22 H 2.323233 0.000000 23 H 4.287989 2.422644 0.000000 24 H 4.609555 3.987652 2.853184 0.000000 25 H 6.497863 6.776623 6.005128 3.177985 0.000000 26 H 6.178226 6.371527 5.352420 3.189578 2.439744 27 H 5.892196 7.145328 7.143411 5.150977 3.782543 28 H 3.835441 5.286138 5.786307 4.658899 4.857843 29 H 2.762385 2.526918 3.499126 3.101962 5.213089 30 H 4.560919 5.157334 5.203970 2.791815 2.432775 26 27 28 29 30 26 H 0.000000 27 H 3.088362 0.000000 28 H 3.826932 2.391365 0.000000 29 H 5.713750 6.301721 5.059525 0.000000 30 H 3.772982 4.054721 4.108889 3.169775 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): 1.7530104 0.6417975 0.5785528 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 414.9210124960 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\TS IRC.chk" B after Tr= -0.000074 0.000384 0.000010 Rot= 1.000000 -0.000074 0.000027 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) = 0.751363032987E-01 A.U. after 13 cycles NFock= 12 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=8.77D-03 Max=9.91D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.31D-03 Max=2.56D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.20D-04 Max=4.36D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.48D-05 Max=1.19D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.46D-05 Max=2.08D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.38D-06 Max=3.58D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.29D-07 Max=4.75D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 66 RMS=8.05D-08 Max=7.61D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 2 RMS=1.32D-08 Max=1.28D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.91D-09 Max=1.61D-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 -0.002710995 0.001474747 -0.000858829 2 6 -0.000797587 -0.001749120 0.001256470 3 6 0.000164643 -0.002210713 0.000426447 4 6 0.001498479 -0.001300295 0.000312737 5 6 0.001151145 0.001161806 0.000583006 6 6 -0.001548272 0.001358760 -0.000378975 7 1 -0.000099511 0.000420057 -0.000144520 8 1 0.000155592 -0.000176896 0.000022047 9 1 0.000224823 0.000100741 0.000095186 10 1 -0.000157242 0.000255865 -0.000069791 11 6 0.002850104 -0.000784612 -0.001107843 12 6 0.000276397 0.000213583 -0.000120675 13 6 -0.001656096 0.002111484 0.001122730 14 6 -0.001553317 0.000247053 -0.000132009 15 6 0.000165620 -0.001469296 -0.000368421 16 6 0.002370467 -0.000131310 -0.000753977 17 1 0.000383388 0.000027759 -0.000100861 18 1 -0.000066840 -0.000156522 -0.000018458 19 1 -0.000403060 0.000210599 0.000151030 20 1 -0.000249802 -0.000010937 -0.000097812 21 1 -0.000094096 0.000038394 0.000019873 22 1 -0.000014056 0.000394120 0.000203962 23 1 0.000078134 0.000120729 -0.000011660 24 1 0.000256826 -0.000234936 -0.000155033 25 1 -0.000560720 0.000115483 -0.000181431 26 1 -0.000196401 -0.000024985 -0.000035301 27 1 0.000114691 0.000246981 0.000087534 28 1 0.000235796 -0.000124504 0.000025311 29 1 0.000248576 0.000147210 -0.000034068 30 1 -0.000066686 -0.000271246 0.000263329 ------------------------------------------------------------------- Cartesian Forces: Max 0.002850104 RMS 0.000841480 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 = 0.000000012 at pt 17 Maximum DWI gradient std dev = 0.003801873 at pt 36 Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17539 NET REACTION COORDINATE UP TO THIS POINT = 4.38395 # 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 -2.534743 -1.190553 -0.327134 2 6 0 -1.208545 -0.811153 -0.898751 3 6 0 -0.526858 0.308557 -0.548765 4 6 0 -1.173796 1.443131 0.196369 5 6 0 -2.661812 1.175038 0.495362 6 6 0 -2.896456 -0.295731 0.867578 7 1 0 -3.321800 -1.133433 -1.105958 8 1 0 -0.626073 1.619453 1.144042 9 1 0 -3.007961 1.837557 1.308106 10 1 0 -3.945648 -0.458839 1.168983 11 6 0 1.543493 -1.599129 0.436167 12 6 0 2.266923 -0.479780 1.284793 13 6 0 2.869252 0.706474 0.469074 14 6 0 1.920558 1.349925 -0.614892 15 6 0 0.892454 0.288856 -0.868997 16 6 0 1.528426 -0.940901 -0.903051 17 1 0 2.104853 -2.544417 0.449052 18 1 0 1.529512 -0.071246 1.998150 19 1 0 3.192514 1.489527 1.173955 20 1 0 1.463869 2.277705 -0.235134 21 1 0 2.504995 1.624071 -1.509016 22 1 0 3.779411 0.348070 -0.046100 23 1 0 3.072541 -0.944139 1.875491 24 1 0 0.548769 -1.808868 0.863152 25 1 0 -2.501340 -2.253012 -0.008042 26 1 0 -2.273960 -0.565675 1.742007 27 1 0 -3.270602 1.430138 -0.393791 28 1 0 -1.075106 2.375168 -0.395197 29 1 0 2.377530 -1.130810 -1.548751 30 1 0 -0.776473 -1.552287 -1.572394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493148 0.000000 3 C 2.515563 1.356812 0.000000 4 C 3.010402 2.506450 1.503665 0.000000 5 C 2.507722 2.828514 2.529628 1.541253 0.000000 6 C 1.535864 2.496923 2.825985 2.538055 1.535176 7 H 1.108732 2.147706 3.193978 3.598424 2.885975 8 H 3.701826 3.228021 2.143335 1.108681 2.182320 9 H 3.473816 3.888930 3.455674 2.180755 1.104220 10 H 2.182755 3.448388 3.902266 3.499518 2.184389 11 C 4.169122 3.158580 2.982568 4.086136 5.038264 12 C 5.114636 4.117833 3.433456 4.089108 5.258712 13 C 5.782372 4.560983 3.567618 4.118649 5.550937 14 C 5.136784 3.813414 2.660576 3.200291 4.718195 15 C 3.771995 2.371730 1.455123 2.595524 3.908913 16 C 4.111369 2.740048 2.431225 3.767537 4.898046 17 H 4.895024 3.974844 4.007618 5.168551 6.046287 18 H 4.814350 4.054190 3.295404 3.584359 4.623721 19 H 6.499044 5.381316 4.265698 4.474650 5.901909 20 H 5.293975 4.138022 2.817605 2.799997 4.332521 21 H 5.892191 4.482535 3.441626 4.058889 5.560131 22 H 6.504989 5.191389 4.335688 5.078603 6.516626 23 H 6.029420 5.103117 4.516850 5.152658 6.267254 24 H 3.362609 2.681024 2.762965 3.739963 4.398499 25 H 1.109844 2.131581 3.279116 3.932636 3.468529 26 H 2.177114 2.858141 3.010695 2.763089 2.175922 27 H 2.722857 3.087142 2.968179 2.178313 1.107382 28 H 3.853510 3.228624 2.143604 1.108324 2.179689 29 H 5.062248 3.658500 3.392230 4.720438 5.906802 30 H 2.184729 1.090762 2.138426 3.501273 3.907483 6 7 8 9 10 6 C 0.000000 7 H 2.185751 0.000000 8 H 2.983120 4.461818 0.000000 9 H 2.181150 3.840961 2.397473 0.000000 10 H 1.103744 2.453491 3.916567 2.484360 0.000000 11 C 4.647377 5.125046 3.945551 5.769474 5.654021 12 C 5.183476 6.113654 3.577152 5.761510 6.213685 13 C 5.865715 6.647939 3.675106 6.043588 6.949150 14 C 5.301843 5.821557 3.106739 5.312816 6.392669 15 C 4.208714 4.454098 2.851094 4.727736 5.302795 16 C 4.809465 4.858284 3.922737 5.760890 5.872920 17 H 5.499531 5.818719 5.027800 6.788264 6.440225 18 H 4.573596 5.856531 2.869584 4.970750 5.551137 19 H 6.352683 7.383373 3.820914 6.211684 7.399292 20 H 5.181793 5.941112 2.589069 4.751061 6.222788 21 H 6.205604 6.458933 4.103940 6.194711 7.288415 22 H 6.768788 7.331122 4.737208 7.079609 7.861556 23 H 6.088124 7.057794 4.559251 6.710608 7.070336 24 H 3.762868 4.394873 3.634905 5.113191 4.702754 25 H 2.180315 1.769755 4.454201 4.326854 2.586594 26 H 1.106796 3.087268 2.801406 2.550010 1.770399 27 H 2.170175 2.661146 3.065012 1.769583 2.542869 28 H 3.470680 4.226475 1.772566 2.631766 4.326461 29 H 5.860968 5.716506 4.882286 6.780587 6.915216 30 H 3.467957 2.621391 4.178705 4.976732 4.330640 11 12 13 14 15 11 C 0.000000 12 C 1.580018 0.000000 13 C 2.659798 1.560576 0.000000 14 C 3.153383 2.660187 1.577666 0.000000 15 C 2.385748 2.668104 2.423339 1.499145 0.000000 16 C 1.492312 2.354712 2.528712 2.341941 1.384891 17 H 1.099481 2.233260 3.339610 4.041267 3.351806 18 H 2.185043 1.104334 2.176654 3.000106 2.959063 19 H 3.578183 2.178801 1.102056 2.199394 3.302354 20 H 3.935330 3.249430 2.222560 1.101615 2.164213 21 H 3.885516 3.505458 2.210771 1.102806 2.189226 22 H 3.003913 2.178126 1.105553 2.186909 3.002531 23 H 2.199694 1.101623 2.178040 3.576563 3.715545 24 H 1.102626 2.212760 3.444834 3.747585 2.742063 25 H 4.121355 5.249010 6.150566 5.736080 4.326682 26 H 4.164877 4.564651 5.448977 5.178656 4.192105 27 H 5.748112 6.093407 6.242277 5.196485 4.342738 28 H 4.831487 4.705556 4.369149 3.173861 2.906626 29 H 2.203370 2.909475 2.772908 2.689789 2.164017 30 H 3.068999 4.309994 4.749832 4.075981 2.582613 16 17 18 19 20 16 C 0.000000 17 H 2.175250 0.000000 18 H 3.028740 2.974440 0.000000 19 H 3.604181 4.240423 2.425054 0.000000 20 H 3.287811 4.912415 3.241826 2.365369 0.000000 21 H 2.810687 4.622817 4.015704 2.772926 1.770299 22 H 2.731803 3.378728 3.068685 1.770848 3.020093 23 H 3.178772 2.352028 1.777055 2.535601 4.174067 24 H 2.198310 1.770285 2.295518 4.238560 4.329401 25 H 4.331477 4.637981 5.003267 6.915468 6.025102 26 H 4.647071 4.976058 3.844017 5.867613 5.095612 27 H 5.376973 6.738173 5.569257 6.650806 4.812354 28 H 4.246482 5.918379 4.300824 4.632406 2.545882 29 H 1.083500 2.462490 3.797673 3.865681 3.765414 30 H 2.476767 3.656857 4.501093 5.705079 4.634246 21 22 23 24 25 21 H 0.000000 22 H 2.322162 0.000000 23 H 4.286338 2.421153 0.000000 24 H 4.608587 3.989508 2.853421 0.000000 25 H 6.507541 6.798155 6.027354 3.203031 0.000000 26 H 6.180821 6.377739 5.361541 3.207135 2.441614 27 H 5.885478 7.141039 7.142988 5.163202 3.782348 28 H 3.823855 5.272318 5.777266 4.661177 4.858403 29 H 2.758114 2.531860 3.499045 3.101840 5.237987 30 H 4.567417 5.166915 5.203140 2.784598 2.431745 26 27 28 29 30 26 H 0.000000 27 H 3.088397 0.000000 28 H 3.827982 2.390248 0.000000 29 H 5.725804 6.308231 5.054035 0.000000 30 H 3.768438 4.062590 4.110946 3.182128 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): 1.7527752 0.6413136 0.5780430 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 414.8691717196 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\TS IRC.chk" B after Tr= -0.000073 0.000383 0.000002 Rot= 1.000000 -0.000074 0.000027 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) = 0.746728970072E-01 A.U. after 13 cycles NFock= 12 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=8.77D-03 Max=9.91D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.31D-03 Max=2.55D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.20D-04 Max=4.36D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.46D-05 Max=1.20D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.46D-05 Max=2.07D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.36D-06 Max=3.51D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.24D-07 Max=4.60D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 66 RMS=7.99D-08 Max=7.51D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 2 RMS=1.31D-08 Max=1.29D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.90D-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 -0.002575382 0.001435764 -0.000832940 2 6 -0.000761051 -0.001681101 0.001229465 3 6 0.000162799 -0.002129036 0.000451790 4 6 0.001444549 -0.001251002 0.000327242 5 6 0.001114839 0.001130599 0.000553308 6 6 -0.001511875 0.001334170 -0.000398346 7 1 -0.000087625 0.000401822 -0.000139965 8 1 0.000148162 -0.000170460 0.000024285 9 1 0.000216137 0.000096181 0.000091217 10 1 -0.000153685 0.000249701 -0.000074765 11 6 0.002822974 -0.000777292 -0.001081131 12 6 0.000259820 0.000209735 -0.000124194 13 6 -0.001639657 0.002042226 0.001084035 14 6 -0.001514690 0.000217735 -0.000146815 15 6 0.000147502 -0.001431369 -0.000324479 16 6 0.002249299 -0.000143601 -0.000734826 17 1 0.000382771 0.000031259 -0.000101696 18 1 -0.000067128 -0.000153181 -0.000021957 19 1 -0.000396783 0.000201630 0.000144796 20 1 -0.000240195 -0.000010685 -0.000099896 21 1 -0.000091878 0.000031414 0.000016513 22 1 -0.000018123 0.000384093 0.000199805 23 1 0.000073766 0.000120819 -0.000008788 24 1 0.000258850 -0.000236751 -0.000148735 25 1 -0.000535543 0.000117094 -0.000174493 26 1 -0.000196104 -0.000021790 -0.000034378 27 1 0.000113956 0.000240493 0.000083415 28 1 0.000228532 -0.000120490 0.000026592 29 1 0.000231750 0.000140900 -0.000038625 30 1 -0.000065988 -0.000258875 0.000253565 ------------------------------------------------------------------- Cartesian Forces: Max 0.002822974 RMS 0.000815817 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 = 0.000000011 at pt 17 Maximum DWI gradient std dev = 0.003894422 at pt 36 Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17539 NET REACTION COORDINATE UP TO THIS POINT = 4.55934 # 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 -2.542324 -1.186229 -0.329567 2 6 0 -1.210734 -0.816078 -0.895084 3 6 0 -0.526375 0.302242 -0.547368 4 6 0 -1.169501 1.439422 0.197381 5 6 0 -2.658502 1.178410 0.496988 6 6 0 -2.900968 -0.291746 0.866350 7 1 0 -3.325542 -1.119224 -1.111560 8 1 0 -0.620822 1.613454 1.145003 9 1 0 -3.000410 1.841094 1.311441 10 1 0 -3.951335 -0.450036 1.166247 11 6 0 1.551969 -1.601456 0.432933 12 6 0 2.267686 -0.479165 1.284409 13 6 0 2.864300 0.712528 0.472282 14 6 0 1.916046 1.350545 -0.615369 15 6 0 0.892844 0.284610 -0.869923 16 6 0 1.535047 -0.941370 -0.905241 17 1 0 2.118740 -2.543515 0.445359 18 1 0 1.526830 -0.076548 1.997569 19 1 0 3.178581 1.497161 1.179484 20 1 0 1.455304 2.277519 -0.238689 21 1 0 2.501778 1.625081 -1.508523 22 1 0 3.779298 0.361450 -0.039322 23 1 0 3.075267 -0.939879 1.875302 24 1 0 0.557775 -1.817468 0.858035 25 1 0 -2.520159 -2.249861 -0.013818 26 1 0 -2.280856 -0.566491 1.740977 27 1 0 -3.266696 1.438732 -0.391059 28 1 0 -1.066993 2.371018 -0.394272 29 1 0 2.385804 -1.125915 -1.550365 30 1 0 -0.778587 -1.561625 -1.563704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493303 0.000000 3 C 2.515360 1.356426 0.000000 4 C 3.009379 2.506484 1.503809 0.000000 5 C 2.507630 2.830526 2.530675 1.541109 0.000000 6 C 1.535885 2.496891 2.826679 2.538196 1.535114 7 H 1.108797 2.147364 3.189704 3.592841 2.882966 8 H 3.701994 3.226853 2.142970 1.108749 2.182047 9 H 3.473821 3.890019 3.456021 2.180526 1.104257 10 H 2.182831 3.448763 3.902916 3.499622 2.184298 11 C 4.185339 3.164329 2.984053 4.087643 5.045773 12 C 5.122603 4.118629 3.431149 4.083732 5.256892 13 C 5.786176 4.562042 3.564365 4.107980 5.542473 14 C 5.137507 3.814348 2.658757 3.192032 4.710994 15 C 3.775677 2.374276 1.455519 2.593452 3.908885 16 C 4.125083 2.748657 2.433948 3.768094 4.903628 17 H 4.916122 3.983243 4.010047 5.170862 6.056190 18 H 4.817154 4.050753 3.291783 3.578973 4.619921 19 H 6.496659 5.377824 4.258703 4.457991 5.885486 20 H 5.290259 4.136297 2.814969 2.789653 4.321188 21 H 5.893757 4.485343 3.441428 4.052514 5.554285 22 H 6.514788 5.198011 4.335947 5.070371 6.511553 23 H 6.039824 5.104916 4.514866 5.147286 6.266020 24 H 3.379272 2.683996 2.764726 3.745301 4.410225 25 H 1.109730 2.132360 3.282237 3.934424 3.468876 26 H 2.177061 2.855919 3.011549 2.764324 2.175961 27 H 2.723770 3.092764 2.970758 2.178185 1.107382 28 H 3.851597 3.229404 2.143721 1.108346 2.179349 29 H 5.077444 3.668853 3.395059 4.719721 5.911564 30 H 2.185128 1.090708 2.137884 3.501502 3.910028 6 7 8 9 10 6 C 0.000000 7 H 2.185660 0.000000 8 H 2.984376 4.458152 0.000000 9 H 2.181054 3.839287 2.396239 0.000000 10 H 1.103751 2.455165 3.918005 2.484877 0.000000 11 C 4.661742 5.138883 3.945087 5.774693 5.670086 12 C 5.188920 6.118377 3.569589 5.756489 6.220212 13 C 5.865336 6.646654 3.662007 6.030976 6.948815 14 C 5.300589 5.815515 3.098989 5.303280 6.390807 15 C 4.211869 4.452406 2.849024 4.726353 5.305823 16 C 4.820661 4.868215 3.921530 5.764213 5.884969 17 H 5.517714 5.838905 5.027435 6.795630 6.461281 18 H 4.575081 5.856566 2.862758 4.964274 5.553457 19 H 6.345011 7.375498 3.801339 6.189962 7.391039 20 H 5.176808 5.929271 2.581837 4.737801 6.216522 21 H 6.205151 6.453405 4.097800 6.186512 7.287192 22 H 6.772950 7.336268 4.725589 7.069536 7.866040 23 H 6.095363 7.065682 4.551254 6.705639 7.079255 24 H 3.780318 4.409875 3.639048 5.123605 4.721964 25 H 2.180350 1.769751 4.458201 4.326992 2.584606 26 H 1.106796 3.087693 2.804115 2.549259 1.770417 27 H 2.170112 2.658144 3.064420 1.769551 2.541924 28 H 3.470294 4.218689 1.772664 2.632181 4.325852 29 H 5.872504 5.728182 4.879442 6.782653 6.927924 30 H 3.467312 2.624334 4.176495 4.978097 4.330657 11 12 13 14 15 11 C 0.000000 12 C 1.580127 0.000000 13 C 2.660504 1.560650 0.000000 14 C 3.153697 2.660948 1.577731 0.000000 15 C 2.385189 2.667337 2.423069 1.499319 0.000000 16 C 1.492217 2.354774 2.529795 2.341380 1.384450 17 H 1.099481 2.233323 3.340419 4.041031 3.351281 18 H 2.184963 1.104340 2.176688 3.002588 2.958865 19 H 3.578356 2.178670 1.102069 2.199315 3.300749 20 H 3.937876 3.252553 2.222599 1.101568 2.164833 21 H 3.883546 3.504728 2.210828 1.102803 2.189370 22 H 3.006164 2.178042 1.105538 2.186743 3.004566 23 H 2.199670 1.101634 2.177939 3.576769 3.714647 24 H 1.102630 2.212836 3.445249 3.748617 2.741686 25 H 4.147558 5.267278 6.164774 5.744972 4.336479 26 H 4.180034 4.572233 5.451432 5.180867 4.196849 27 H 5.756844 6.092201 6.233927 5.188344 4.343165 28 H 4.829470 4.696977 4.353914 3.160502 2.901775 29 H 2.203382 2.910014 2.774874 2.688446 2.163681 30 H 3.069143 4.308509 4.752645 4.079353 2.585266 16 17 18 19 20 16 C 0.000000 17 H 2.175244 0.000000 18 H 3.028909 2.974162 0.000000 19 H 3.604680 4.241375 2.423656 0.000000 20 H 3.288145 4.914310 3.247707 2.364288 0.000000 21 H 2.808058 4.619693 4.017306 2.774853 1.770102 22 H 2.735657 3.381005 3.068287 1.770928 3.018611 23 H 3.178631 2.351878 1.777061 2.536533 4.176707 24 H 2.198124 1.770327 2.295301 4.237773 4.333276 25 H 4.353330 4.670809 5.014687 6.923856 6.029265 26 H 4.658768 4.994367 3.847643 5.863394 5.095720 27 H 5.383866 6.749876 5.565924 6.634126 4.798340 28 H 4.243067 5.916630 4.294112 4.611424 2.528819 29 H 1.083526 2.462484 3.798268 3.867958 3.764264 30 H 2.484189 3.659911 4.494782 5.704422 4.635187 21 22 23 24 25 21 H 0.000000 22 H 2.321070 0.000000 23 H 4.284644 2.419690 0.000000 24 H 4.607698 3.991383 2.853552 0.000000 25 H 6.516837 6.819292 6.049266 3.228122 0.000000 26 H 6.183512 6.384043 5.370802 3.225269 2.443420 27 H 5.878669 7.136546 7.142456 5.175873 3.782242 28 H 3.812361 5.258410 5.768129 4.663856 4.858905 29 H 2.753757 2.537189 3.499308 3.101664 5.262386 30 H 4.573722 5.176512 5.202453 2.777794 2.430821 26 27 28 29 30 26 H 0.000000 27 H 3.088427 0.000000 28 H 3.829061 2.389113 0.000000 29 H 5.737909 6.314441 5.048455 0.000000 30 H 3.764043 4.070372 4.112958 3.194275 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): 1.7525347 0.6408449 0.5775354 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 414.8181416829 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\TS IRC.chk" B after Tr= -0.000071 0.000382 -0.000005 Rot= 1.000000 -0.000073 0.000027 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) = 0.742236842516E-01 A.U. after 13 cycles NFock= 12 Conv=0.35D-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=8.77D-03 Max=9.92D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.30D-03 Max=2.54D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.20D-04 Max=4.35D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.45D-05 Max=1.20D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.45D-05 Max=2.06D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.34D-06 Max=3.44D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.20D-07 Max=4.46D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 66 RMS=7.95D-08 Max=7.41D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 2 RMS=1.30D-08 Max=1.28D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.88D-09 Max=1.57D-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 -0.002444598 0.001395279 -0.000804880 2 6 -0.000727457 -0.001612856 0.001201407 3 6 0.000160514 -0.002048118 0.000472871 4 6 0.001389861 -0.001204279 0.000341663 5 6 0.001076237 0.001097633 0.000523241 6 6 -0.001476916 0.001308176 -0.000413850 7 1 -0.000076667 0.000383591 -0.000135176 8 1 0.000140683 -0.000164551 0.000026565 9 1 0.000207171 0.000091810 0.000086997 10 1 -0.000150172 0.000243419 -0.000079133 11 6 0.002788462 -0.000765782 -0.001054160 12 6 0.000244054 0.000204820 -0.000127109 13 6 -0.001618323 0.001970979 0.001045295 14 6 -0.001471426 0.000189452 -0.000161274 15 6 0.000131444 -0.001391761 -0.000285273 16 6 0.002136467 -0.000151329 -0.000715037 17 1 0.000380490 0.000034587 -0.000102018 18 1 -0.000067019 -0.000149703 -0.000025135 19 1 -0.000389795 0.000192492 0.000138555 20 1 -0.000230303 -0.000010451 -0.000101696 21 1 -0.000089135 0.000024732 0.000013346 22 1 -0.000021807 0.000373638 0.000195564 23 1 0.000069409 0.000120322 -0.000006171 24 1 0.000259851 -0.000237057 -0.000142869 25 1 -0.000510689 0.000118155 -0.000167386 26 1 -0.000195633 -0.000018609 -0.000033288 27 1 0.000113024 0.000233549 0.000079109 28 1 0.000221279 -0.000116499 0.000028176 29 1 0.000216334 0.000135145 -0.000042292 30 1 -0.000065337 -0.000246782 0.000243959 ------------------------------------------------------------------- Cartesian Forces: Max 0.002788462 RMS 0.000790075 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 = 0.000000011 at pt 17 Maximum DWI gradient std dev = 0.003994116 at pt 36 Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17539 NET REACTION COORDINATE UP TO THIS POINT = 4.73473 # 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 -2.549754 -1.181894 -0.331991 2 6 0 -1.212893 -0.820953 -0.891386 3 6 0 -0.525883 0.295971 -0.545866 4 6 0 -1.165237 1.435734 0.198471 5 6 0 -2.655207 1.181788 0.498572 6 6 0 -2.905521 -0.287713 0.865037 7 1 0 -3.328996 -1.105218 -1.117152 8 1 0 -0.615676 1.607468 1.146081 9 1 0 -2.992946 1.844586 1.314721 10 1 0 -3.957085 -0.441179 1.163270 11 6 0 1.560604 -1.603817 0.429678 12 6 0 2.268427 -0.478545 1.284005 13 6 0 2.859259 0.718554 0.475474 14 6 0 1.911527 1.351099 -0.615906 15 6 0 0.893199 0.280351 -0.870763 16 6 0 1.541544 -0.941873 -0.907442 17 1 0 2.132987 -2.542490 0.441541 18 1 0 1.524062 -0.081890 1.996865 19 1 0 3.164461 1.504716 1.184974 20 1 0 1.446829 2.277334 -0.242424 21 1 0 2.498563 1.625881 -1.508127 22 1 0 3.779064 0.374875 -0.032484 23 1 0 3.077928 -0.935508 1.875202 24 1 0 0.567072 -1.826344 0.852969 25 1 0 -2.538691 -2.246553 -0.019526 26 1 0 -2.287956 -0.567220 1.739959 27 1 0 -3.262702 1.447347 -0.388402 28 1 0 -1.058881 2.366880 -0.393253 29 1 0 2.393794 -1.121063 -1.552150 30 1 0 -0.780753 -1.570817 -1.555074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493452 0.000000 3 C 2.515130 1.356056 0.000000 4 C 3.008364 2.506531 1.503952 0.000000 5 C 2.507578 2.832530 2.531708 1.540962 0.000000 6 C 1.535905 2.496869 2.827368 2.538340 1.535052 7 H 1.108862 2.147014 3.185457 3.587361 2.880096 8 H 3.702147 3.225705 2.142609 1.108816 2.181779 9 H 3.473853 3.891092 3.456355 2.180297 1.104295 10 H 2.182898 3.449120 3.903547 3.499722 2.184200 11 C 4.201572 3.170233 2.985685 4.089320 5.053455 12 C 5.130400 4.119364 3.428771 4.078344 5.255072 13 C 5.789743 4.562983 3.561025 4.097273 5.533937 14 C 5.138063 3.815194 2.656910 3.183842 4.703806 15 C 3.779201 2.376746 1.455884 2.591395 3.908818 16 C 4.138536 2.757137 2.436648 3.768650 4.909128 17 H 4.937371 3.991904 4.012657 5.173357 6.066325 18 H 4.819705 4.047114 3.287938 3.573476 4.616065 19 H 6.493944 5.374127 4.251530 4.441196 5.868898 20 H 5.286489 4.134569 2.812379 2.779491 4.309989 21 H 5.895117 4.488015 3.441204 4.046240 5.548460 22 H 6.524352 5.204552 4.336169 5.062102 6.506380 23 H 6.050059 5.106690 4.512823 5.141854 6.264735 24 H 3.396182 2.687352 2.766860 3.751056 4.422391 25 H 1.109619 2.133123 3.285248 3.936132 3.469225 26 H 2.177001 2.853790 3.012473 2.765594 2.175992 27 H 2.724773 3.098370 2.973321 2.178054 1.107383 28 H 3.849708 3.230192 2.143838 1.108369 2.179003 29 H 5.092265 3.678977 3.397809 4.718960 5.916164 30 H 2.185534 1.090652 2.137371 3.501728 3.912528 6 7 8 9 10 6 C 0.000000 7 H 2.185571 0.000000 8 H 2.985647 4.454548 0.000000 9 H 2.180953 3.837744 2.395011 0.000000 10 H 1.103758 2.456780 3.919473 2.485402 0.000000 11 C 4.676317 5.152618 3.944843 5.780104 5.686368 12 C 5.194390 6.122860 3.562095 5.751515 6.226794 13 C 5.864897 6.645081 3.648980 6.018354 6.948423 14 C 5.299325 5.809287 3.091453 5.293837 6.388923 15 C 4.214970 4.450555 2.847034 4.724965 5.308780 16 C 4.831769 4.877789 3.920420 5.767492 5.896903 17 H 5.536237 5.859055 5.027293 6.803239 6.482697 18 H 4.576527 5.856319 2.855914 4.957821 5.555803 19 H 6.337179 7.367260 3.781733 6.168144 7.382641 20 H 5.171933 5.917374 2.574994 4.724783 6.210361 21 H 6.204665 6.447651 4.091899 6.178428 7.285910 22 H 6.777038 7.341097 4.714026 7.059400 7.870437 23 H 6.102601 7.073307 4.543244 6.700640 7.088203 24 H 3.798215 4.425014 3.643608 5.134459 4.741621 25 H 2.180383 1.769749 4.462074 4.327121 2.582676 26 H 1.106796 3.088088 2.806864 2.548459 1.770436 27 H 2.170051 2.655383 3.063825 1.769519 2.540942 28 H 3.469905 4.211047 1.772762 2.632599 4.325222 29 H 5.883877 5.739321 4.876704 6.784614 6.940418 30 H 3.466689 2.627185 4.174324 4.979407 4.330653 11 12 13 14 15 11 C 0.000000 12 C 1.580229 0.000000 13 C 2.661205 1.560722 0.000000 14 C 3.154033 2.661698 1.577789 0.000000 15 C 2.384673 2.666495 2.422760 1.499481 0.000000 16 C 1.492120 2.354882 2.530977 2.340854 1.384027 17 H 1.099485 2.233373 3.341112 4.040701 3.350768 18 H 2.184874 1.104347 2.176716 3.005022 2.958461 19 H 3.578520 2.178534 1.102084 2.199230 3.299053 20 H 3.940559 3.255746 2.222641 1.101520 2.165469 21 H 3.881469 3.503936 2.210885 1.102803 2.189492 22 H 3.008385 2.177957 1.105522 2.186570 3.006636 23 H 2.199647 1.101645 2.177838 3.576966 3.713715 24 H 1.102633 2.212908 3.445741 3.749839 2.741491 25 H 4.173622 5.285208 6.178572 5.753539 4.346001 26 H 4.195568 4.579998 5.453986 5.183214 4.201666 27 H 5.765687 6.090927 6.225418 5.180123 4.343509 28 H 4.827562 4.688349 4.338604 3.147175 2.896935 29 H 2.203383 2.910724 2.777068 2.687139 2.163339 30 H 3.069574 4.307078 4.755421 4.082646 2.587899 16 17 18 19 20 16 C 0.000000 17 H 2.175208 0.000000 18 H 3.029005 2.973949 0.000000 19 H 3.605254 4.242229 2.422270 0.000000 20 H 3.288543 4.916231 3.253663 2.363189 0.000000 21 H 2.805364 4.616293 4.018843 2.776849 1.769898 22 H 2.739684 3.383088 3.067886 1.771012 3.017076 23 H 3.178620 2.351741 1.777067 2.537439 4.179376 24 H 2.197937 1.770374 2.295092 4.237053 4.337515 25 H 4.374804 4.703694 5.025690 6.931723 6.033209 26 H 4.670564 5.013214 3.851368 5.859162 5.096073 27 H 5.390599 6.761735 5.562480 6.617192 4.784337 28 H 4.239628 5.914965 4.287276 4.590288 2.511842 29 H 1.083553 2.462372 3.798923 3.870464 3.763141 30 H 2.491598 3.663399 4.488356 5.703637 4.636102 21 22 23 24 25 21 H 0.000000 22 H 2.319961 0.000000 23 H 4.282907 2.418256 0.000000 24 H 4.606874 3.993280 2.853585 0.000000 25 H 6.525765 6.840036 6.070853 3.253243 0.000000 26 H 6.186317 6.390449 5.380209 3.243969 2.445161 27 H 5.871783 7.131855 7.141814 5.188953 3.782216 28 H 3.800977 5.244421 5.758893 4.666897 4.859349 29 H 2.749293 2.542869 3.499887 3.101440 5.286311 30 H 4.579847 5.186128 5.201906 2.771388 2.429995 26 27 28 29 30 26 H 0.000000 27 H 3.088451 0.000000 28 H 3.830165 2.387969 0.000000 29 H 5.750088 6.320363 5.042792 0.000000 30 H 3.759801 4.078052 4.114929 3.206250 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): 1.7522947 0.6403884 0.5770288 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 414.7677777280 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\TS IRC.chk" B after Tr= -0.000069 0.000381 -0.000012 Rot= 1.000000 -0.000073 0.000027 0.000007 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) = 0.737887416858E-01 A.U. after 11 cycles NFock= 10 Conv=0.92D-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=8.77D-03 Max=9.92D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.30D-03 Max=2.53D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.20D-04 Max=4.34D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.44D-05 Max=1.20D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.45D-05 Max=2.05D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.32D-06 Max=3.37D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.16D-07 Max=4.33D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 65 RMS=7.91D-08 Max=7.31D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 2 RMS=1.29D-08 Max=1.28D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.86D-09 Max=1.54D-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 -0.002318193 0.001353279 -0.000775014 2 6 -0.000696147 -0.001544736 0.001172383 3 6 0.000157852 -0.001967945 0.000490045 4 6 0.001334854 -0.001159804 0.000355953 5 6 0.001035931 0.001063262 0.000492819 6 6 -0.001442920 0.001280934 -0.000426031 7 1 -0.000066562 0.000365404 -0.000130207 8 1 0.000133196 -0.000159126 0.000028878 9 1 0.000197993 0.000087625 0.000082561 10 1 -0.000146669 0.000237039 -0.000082960 11 6 0.002747105 -0.000750481 -0.001026835 12 6 0.000229197 0.000199020 -0.000129502 13 6 -0.001592622 0.001898306 0.001006614 14 6 -0.001424363 0.000162364 -0.000175073 15 6 0.000117173 -0.001350609 -0.000250243 16 6 0.002030214 -0.000155428 -0.000694820 17 1 0.000376713 0.000037750 -0.000101892 18 1 -0.000066520 -0.000146108 -0.000027986 19 1 -0.000382169 0.000183248 0.000132323 20 1 -0.000220215 -0.000010231 -0.000103191 21 1 -0.000085963 0.000018377 0.000010391 22 1 -0.000025143 0.000362837 0.000191233 23 1 0.000065108 0.000119292 -0.000003824 24 1 0.000259922 -0.000236018 -0.000137334 25 1 -0.000486184 0.000118682 -0.000160140 26 1 -0.000194962 -0.000015453 -0.000032071 27 1 0.000111928 0.000226219 0.000074641 28 1 0.000214086 -0.000112519 0.000030035 29 1 0.000202051 0.000129786 -0.000045225 30 1 -0.000064690 -0.000234965 0.000234474 ------------------------------------------------------------------- Cartesian Forces: Max 0.002747105 RMS 0.000764231 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 = 0.000000010 at pt 17 Maximum DWI gradient std dev = 0.004102430 at pt 36 Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17539 NET REACTION COORDINATE UP TO THIS POINT = 4.91012 # 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 -2.557037 -1.177550 -0.334398 2 6 0 -1.215028 -0.825778 -0.887658 3 6 0 -0.525383 0.289744 -0.544263 4 6 0 -1.161003 1.432061 0.199645 5 6 0 -2.651932 1.185169 0.500112 6 6 0 -2.910120 -0.283633 0.863645 7 1 0 -3.332174 -1.091423 -1.122728 8 1 0 -0.610641 1.601477 1.147284 9 1 0 -2.985580 1.848038 1.317936 10 1 0 -3.962901 -0.432268 1.160056 11 6 0 1.569391 -1.606203 0.426400 12 6 0 2.269147 -0.477924 1.283580 13 6 0 2.854135 0.724550 0.478650 14 6 0 1.907010 1.351586 -0.616505 15 6 0 0.893523 0.276083 -0.871524 16 6 0 1.547930 -0.942401 -0.909653 17 1 0 2.147565 -2.541337 0.437605 18 1 0 1.521219 -0.087272 1.996040 19 1 0 3.150160 1.512186 1.190424 20 1 0 1.438456 2.277151 -0.246339 21 1 0 2.495366 1.626471 -1.507827 22 1 0 3.778716 0.388337 -0.025585 23 1 0 3.080525 -0.931039 1.875187 24 1 0 0.576648 -1.835469 0.847945 25 1 0 -2.556935 -2.243095 -0.025158 26 1 0 -2.295267 -0.567858 1.738958 27 1 0 -3.258618 1.455971 -0.385831 28 1 0 -1.050766 2.362756 -0.392125 29 1 0 2.401524 -1.116242 -1.554094 30 1 0 -0.782972 -1.579867 -1.546501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493595 0.000000 3 C 2.514878 1.355699 0.000000 4 C 3.007354 2.506588 1.504094 0.000000 5 C 2.507559 2.834521 2.532729 1.540813 0.000000 6 C 1.535924 2.496862 2.828062 2.538486 1.534991 7 H 1.108927 2.146656 3.181245 3.581986 2.877362 8 H 3.702273 3.224568 2.142252 1.108882 2.181516 9 H 3.473909 3.892145 3.456679 2.180067 1.104333 10 H 2.182955 3.449462 3.904169 3.499821 2.184095 11 C 4.217815 3.176287 2.987454 4.091151 5.061300 12 C 5.138032 4.120042 3.426327 4.072946 5.253258 13 C 5.793083 4.563815 3.557605 4.086533 5.525342 14 C 5.138465 3.815961 2.655045 3.175734 4.696646 15 C 3.782580 2.379148 1.456222 2.589357 3.908718 16 C 4.151742 2.765506 2.439328 3.769208 4.914553 17 H 4.958747 4.000811 4.015436 5.176015 6.076670 18 H 4.822014 4.043285 3.283879 3.567874 4.612168 19 H 6.490906 5.370230 4.244187 4.424273 5.852157 20 H 5.282677 4.132848 2.809842 2.769525 4.298940 21 H 5.896290 4.490563 3.440962 4.040085 5.542674 22 H 6.533692 5.211019 4.336360 5.053802 6.501118 23 H 6.060126 5.108441 4.510722 5.136365 6.263403 24 H 3.413323 2.691077 2.769340 3.757190 4.434971 25 H 1.109511 2.133872 3.288152 3.937757 3.469571 26 H 2.176937 2.851763 3.013480 2.766896 2.176017 27 H 2.725857 3.103944 2.975863 2.177921 1.107383 28 H 3.847850 3.230988 2.143957 1.108394 2.178653 29 H 5.106735 3.688896 3.400491 4.718162 5.920614 30 H 2.185945 1.090595 2.136886 3.501949 3.914979 6 7 8 9 10 6 C 0.000000 7 H 2.185482 0.000000 8 H 2.986920 4.451001 0.000000 9 H 2.180848 3.836326 2.393793 0.000000 10 H 1.103767 2.458334 3.920960 2.485936 0.000000 11 C 4.691097 5.166250 3.944797 5.785704 5.702862 12 C 5.199894 6.127112 3.554668 5.746601 6.233439 13 C 5.864409 6.643237 3.636034 6.005738 6.947987 14 C 5.298068 5.802897 3.084148 5.284502 6.387031 15 C 4.218032 4.448561 2.845130 4.723581 5.311679 16 C 4.842806 4.887027 3.919405 5.770738 5.908739 17 H 5.555079 5.879152 5.027350 6.811076 6.504452 18 H 4.577952 5.855806 2.849050 4.951412 5.558189 19 H 6.329198 7.358676 3.762109 6.146248 7.374108 20 H 5.167184 5.905443 2.568564 4.712026 6.204318 21 H 6.204164 6.441698 4.086260 6.170477 7.284588 22 H 6.781061 7.345623 4.702530 7.049218 7.874755 23 H 6.109842 7.080673 4.535216 6.695627 7.097185 24 H 3.816542 4.440276 3.648541 5.145734 4.761711 25 H 2.180412 1.769747 4.465804 4.327240 2.580807 26 H 1.106797 3.088453 2.809636 2.547615 1.770456 27 H 2.169992 2.652856 3.063232 1.769488 2.539927 28 H 3.469514 4.203565 1.772861 2.633011 4.324576 29 H 5.895105 5.749956 4.874072 6.786487 6.952722 30 H 3.466090 2.629941 4.172185 4.980664 4.330633 11 12 13 14 15 11 C 0.000000 12 C 1.580326 0.000000 13 C 2.661900 1.560790 0.000000 14 C 3.154386 2.662437 1.577842 0.000000 15 C 2.384199 2.665584 2.422415 1.499633 0.000000 16 C 1.492022 2.355029 2.532249 2.340353 1.383621 17 H 1.099493 2.233411 3.341698 4.040280 3.350267 18 H 2.184775 1.104357 2.176739 3.007414 2.957863 19 H 3.578675 2.178394 1.102099 2.199138 3.297271 20 H 3.943370 3.259009 2.222685 1.101471 2.166122 21 H 3.879284 3.503084 2.210942 1.102805 2.189596 22 H 3.010581 2.177870 1.105505 2.186394 3.008746 23 H 2.199626 1.101656 2.177738 3.577156 3.712754 24 H 1.102634 2.212975 3.446306 3.751239 2.741466 25 H 4.199536 5.302800 6.191964 5.761790 4.355256 26 H 4.211479 4.587955 5.456651 5.185712 4.206570 27 H 5.774625 6.089586 6.216756 5.171829 4.343766 28 H 4.825748 4.679665 4.323219 3.133888 2.892108 29 H 2.203375 2.911591 2.779465 2.685850 2.162993 30 H 3.070285 4.305702 4.758165 4.085868 2.590518 16 17 18 19 20 16 C 0.000000 17 H 2.175146 0.000000 18 H 3.029028 2.973796 0.000000 19 H 3.605893 4.242992 2.420895 0.000000 20 H 3.288995 4.918174 3.259695 2.362074 0.000000 21 H 2.802597 4.612623 4.020318 2.778916 1.769688 22 H 2.743874 3.384994 3.067484 1.771100 3.015488 23 H 3.178727 2.351620 1.777071 2.538326 4.182075 24 H 2.197750 1.770426 2.294892 4.236395 4.342098 25 H 4.395913 4.736604 5.036284 6.939071 6.036944 26 H 4.682476 5.032583 3.855207 5.854925 5.096682 27 H 5.397173 6.773723 5.558934 6.600013 4.770356 28 H 4.236168 5.913366 4.280312 4.568995 2.494956 29 H 1.083581 2.462164 3.799627 3.873173 3.762026 30 H 2.499009 3.667308 4.481823 5.702726 4.636999 21 22 23 24 25 21 H 0.000000 22 H 2.318837 0.000000 23 H 4.281127 2.416848 0.000000 24 H 4.606100 3.995197 2.853527 0.000000 25 H 6.534339 6.860387 6.092106 3.278386 0.000000 26 H 6.189253 6.396967 5.389768 3.263225 2.446833 27 H 5.864833 7.126969 7.141060 5.202407 3.782265 28 H 3.789717 5.230352 5.749552 4.670261 4.859740 29 H 2.744708 2.548873 3.500758 3.101169 5.309780 30 H 4.585804 5.195769 5.201494 2.765370 2.429259 26 27 28 29 30 26 H 0.000000 27 H 3.088471 0.000000 28 H 3.831291 2.386819 0.000000 29 H 5.762357 6.326004 5.037053 0.000000 30 H 3.755721 4.085620 4.116865 3.218078 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): 1.7520601 0.6399415 0.5765219 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 414.7179622093 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\TS IRC.chk" B after Tr= -0.000068 0.000379 -0.000019 Rot= 1.000000 -0.000072 0.000028 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) = 0.733681487231E-01 A.U. after 11 cycles NFock= 10 Conv=0.38D-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=8.77D-03 Max=9.92D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.30D-03 Max=2.52D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.19D-04 Max=4.33D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.43D-05 Max=1.20D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.45D-05 Max=2.05D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.30D-06 Max=3.30D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.13D-07 Max=4.20D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 65 RMS=7.88D-08 Max=7.22D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 2 RMS=1.28D-08 Max=1.27D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.85D-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 -0.002195791 0.001309775 -0.000743684 2 6 -0.000666603 -0.001477008 0.001142430 3 6 0.000154913 -0.001888527 0.000503648 4 6 0.001279887 -0.001117259 0.000370073 5 6 0.000994414 0.001027789 0.000462066 6 6 -0.001409467 0.001252559 -0.000435351 7 1 -0.000057248 0.000347290 -0.000125099 8 1 0.000125733 -0.000154140 0.000031206 9 1 0.000188663 0.000083627 0.000077944 10 1 -0.000143139 0.000230577 -0.000086295 11 6 0.002699390 -0.000731851 -0.000999064 12 6 0.000215317 0.000192495 -0.000131473 13 6 -0.001563024 0.001824679 0.000968026 14 6 -0.001374236 0.000136550 -0.000187977 15 6 0.000104333 -0.001307997 -0.000218947 16 6 0.001929223 -0.000156609 -0.000674211 17 1 0.000371576 0.000040741 -0.000101359 18 1 -0.000065647 -0.000142409 -0.000030509 19 1 -0.000373961 0.000173941 0.000126107 20 1 -0.000210025 -0.000010032 -0.000104359 21 1 -0.000082452 0.000012377 0.000007653 22 1 -0.000028161 0.000351757 0.000186811 23 1 0.000060898 0.000117770 -0.000001759 24 1 0.000259134 -0.000233775 -0.000132045 25 1 -0.000462041 0.000118689 -0.000152778 26 1 -0.000194072 -0.000012325 -0.000030765 27 1 0.000110700 0.000218563 0.000070022 28 1 0.000206996 -0.000108543 0.000032153 29 1 0.000188714 0.000124694 -0.000047570 30 1 -0.000064024 -0.000223399 0.000225104 ------------------------------------------------------------------- Cartesian Forces: Max 0.002699390 RMS 0.000738274 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 = 0.000000009 at pt 17 Maximum DWI gradient std dev = 0.004220747 at pt 36 Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17539 NET REACTION COORDINATE UP TO THIS POINT = 5.08551 # 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 -2.564176 -1.173202 -0.336785 2 6 0 -1.217142 -0.830551 -0.883899 3 6 0 -0.524875 0.283560 -0.542562 4 6 0 -1.156803 1.428396 0.200907 5 6 0 -2.648680 1.188551 0.501604 6 6 0 -2.914771 -0.279506 0.862176 7 1 0 -3.335088 -1.077850 -1.128282 8 1 0 -0.605723 1.595461 1.148623 9 1 0 -2.978322 1.851454 1.321075 10 1 0 -3.968790 -0.423300 1.156606 11 6 0 1.578320 -1.608606 0.423099 12 6 0 2.269848 -0.477303 1.283133 13 6 0 2.848933 0.730512 0.481811 14 6 0 1.902504 1.352007 -0.617167 15 6 0 0.893817 0.271807 -0.872214 16 6 0 1.554213 -0.942948 -0.911874 17 1 0 2.162449 -2.540053 0.433558 18 1 0 1.518309 -0.092693 1.995099 19 1 0 3.135686 1.519564 1.195832 20 1 0 1.430191 2.276969 -0.250434 21 1 0 2.492198 1.626850 -1.507621 22 1 0 3.778256 0.401832 -0.018621 23 1 0 3.083055 -0.926480 1.875251 24 1 0 0.586492 -1.844815 0.842958 25 1 0 -2.574887 -2.239495 -0.030705 26 1 0 -2.302795 -0.568398 1.737978 27 1 0 -3.254440 1.464595 -0.383355 28 1 0 -1.042643 2.358645 -0.390869 29 1 0 2.409011 -1.111446 -1.556187 30 1 0 -0.785249 -1.588777 -1.537986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493735 0.000000 3 C 2.514607 1.355355 0.000000 4 C 3.006347 2.506648 1.504237 0.000000 5 C 2.507571 2.836493 2.533741 1.540663 0.000000 6 C 1.535941 2.496872 2.828769 2.538633 1.534929 7 H 1.108992 2.146293 3.177074 3.576721 2.874762 8 H 3.702360 3.223433 2.141899 1.108948 2.181258 9 H 3.473983 3.893176 3.456999 2.179837 1.104372 10 H 2.183005 3.449794 3.904789 3.499916 2.183983 11 C 4.234062 3.182487 2.989351 4.093122 5.069298 12 C 5.145503 4.120670 3.423821 4.067535 5.251455 13 C 5.796204 4.564543 3.554109 4.075766 5.516697 14 C 5.138727 3.816660 2.653170 3.167718 4.689525 15 C 3.785823 2.381487 1.456535 2.587340 3.908591 16 C 4.164718 2.773775 2.441991 3.769770 4.919911 17 H 4.980230 4.009953 4.018371 5.178817 6.087206 18 H 4.824093 4.039277 3.279618 3.562171 4.608244 19 H 6.487552 5.366138 4.236676 4.407227 5.835274 20 H 5.278836 4.131142 2.807366 2.759769 4.288054 21 H 5.897294 4.493001 3.440712 4.034063 5.536942 22 H 6.542814 5.217421 4.336524 5.045476 6.495774 23 H 6.070025 5.110167 4.508567 5.130815 6.262033 24 H 3.430680 2.695155 2.772144 3.763670 4.447940 25 H 1.109406 2.134604 3.290950 3.939293 3.469913 26 H 2.176868 2.849844 3.014581 2.768226 2.176035 27 H 2.727013 3.109473 2.978375 2.177786 1.107383 28 H 3.846028 3.231795 2.144078 1.108420 2.178298 29 H 5.120874 3.698630 3.403111 4.717330 5.924925 30 H 2.186360 1.090536 2.136425 3.502161 3.917379 6 7 8 9 10 6 C 0.000000 7 H 2.185393 0.000000 8 H 2.988186 4.447507 0.000000 9 H 2.180738 3.835030 2.392593 0.000000 10 H 1.103777 2.459822 3.922459 2.486480 0.000000 11 C 4.706077 5.179775 3.944930 5.791491 5.719565 12 C 5.205440 6.131141 3.547302 5.741763 6.240155 13 C 5.863881 6.641136 3.623179 5.993145 6.947517 14 C 5.296831 5.796361 3.077091 5.275291 6.385145 15 C 4.221066 4.446435 2.843319 4.722210 5.314531 16 C 4.853785 4.895947 3.918482 5.773961 5.920491 17 H 5.574221 5.899177 5.027581 6.819131 6.526525 18 H 4.579368 5.855041 2.842164 4.945069 5.560632 19 H 6.321077 7.349761 3.742477 6.124291 7.365449 20 H 5.162573 5.893497 2.562569 4.699542 6.198404 21 H 6.203664 6.435570 4.080899 6.162675 7.283241 22 H 6.785030 7.349862 4.691107 7.039002 7.879006 23 H 6.117092 7.087784 4.527169 6.690615 7.106206 24 H 3.835284 4.455649 3.653807 5.157412 4.782225 25 H 2.180439 1.769746 4.469375 4.327348 2.579000 26 H 1.106799 3.088789 2.812416 2.546730 1.770476 27 H 2.169933 2.650555 3.062643 1.769459 2.538882 28 H 3.469124 4.196258 1.772959 2.633410 4.323914 29 H 5.906205 5.760113 4.871547 6.788283 6.964850 30 H 3.465521 2.632600 4.170069 4.981867 4.330600 11 12 13 14 15 11 C 0.000000 12 C 1.580416 0.000000 13 C 2.662588 1.560857 0.000000 14 C 3.154754 2.663167 1.577890 0.000000 15 C 2.383764 2.664611 2.422039 1.499776 0.000000 16 C 1.491923 2.355211 2.533600 2.339867 1.383231 17 H 1.099504 2.233439 3.342182 4.039767 3.349779 18 H 2.184669 1.104369 2.176757 3.009767 2.957083 19 H 3.578819 2.178250 1.102114 2.199041 3.295404 20 H 3.946299 3.262341 2.222733 1.101421 2.166791 21 H 3.876987 3.502172 2.211000 1.102809 2.189682 22 H 3.012755 2.177783 1.105488 2.186215 3.010900 23 H 2.199606 1.101667 2.177640 3.577339 3.711768 24 H 1.102634 2.213037 3.446938 3.752802 2.741597 25 H 4.225292 5.320052 6.204953 5.769735 4.364251 26 H 4.227765 4.596113 5.459436 5.188372 4.211577 27 H 5.783641 6.088178 6.207943 5.163469 4.343934 28 H 4.824009 4.670918 4.307755 3.120644 2.887293 29 H 2.203358 2.912601 2.782045 2.684569 2.162642 30 H 3.071271 4.304383 4.760878 4.089026 2.593123 16 17 18 19 20 16 C 0.000000 17 H 2.175059 0.000000 18 H 3.028980 2.973701 0.000000 19 H 3.606584 4.243670 2.419527 0.000000 20 H 3.289491 4.920136 3.265805 2.360945 0.000000 21 H 2.799749 4.608686 4.021733 2.781051 1.769472 22 H 2.748219 3.386737 3.067081 1.771190 3.013848 23 H 3.178946 2.351513 1.777075 2.539195 4.184804 24 H 2.197563 1.770481 2.294699 4.235795 4.347003 25 H 4.416668 4.769510 5.046473 6.945902 6.040478 26 H 4.694520 5.052459 3.859177 5.850692 5.097557 27 H 5.403586 6.785811 5.555297 6.582595 4.756405 28 H 4.232685 5.911813 4.273216 4.547539 2.478165 29 H 1.083610 2.461868 3.800374 3.876065 3.760909 30 H 2.506430 3.671625 4.475192 5.701691 4.637883 21 22 23 24 25 21 H 0.000000 22 H 2.317700 0.000000 23 H 4.279303 2.415465 0.000000 24 H 4.605366 3.997137 2.853383 0.000000 25 H 6.542573 6.880348 6.113017 3.303539 0.000000 26 H 6.192334 6.403607 5.399486 3.283029 2.448436 27 H 5.857828 7.121889 7.140195 5.216205 3.782385 28 H 3.778592 5.216201 5.740098 4.673915 4.860080 29 H 2.739990 2.555182 3.501902 3.100855 5.332807 30 H 4.591606 5.205437 5.201212 2.759732 2.428607 26 27 28 29 30 26 H 0.000000 27 H 3.088486 0.000000 28 H 3.832435 2.385671 0.000000 29 H 5.774734 6.331366 5.031244 0.000000 30 H 3.751808 4.093062 4.118771 3.229779 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): 1.7518355 0.6395021 0.5760139 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 414.6686029167 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\TS IRC.chk" B after Tr= -0.000066 0.000378 -0.000025 Rot= 1.000000 -0.000072 0.000028 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) = 0.729619825608E-01 A.U. after 11 cycles NFock= 10 Conv=0.33D-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=8.77D-03 Max=9.92D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.30D-03 Max=2.51D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.19D-04 Max=4.33D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.41D-05 Max=1.20D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.44D-05 Max=2.04D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.29D-06 Max=3.24D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.10D-07 Max=4.09D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 65 RMS=7.85D-08 Max=7.13D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 2 RMS=1.27D-08 Max=1.25D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.83D-09 Max=1.49D-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 -0.002077078 0.001264796 -0.000711152 2 6 -0.000638428 -0.001409804 0.001111584 3 6 0.000151680 -0.001809802 0.000513991 4 6 0.001225250 -0.001076372 0.000384011 5 6 0.000952094 0.000991476 0.000431005 6 6 -0.001376202 0.001223159 -0.000442207 7 1 -0.000048671 0.000329271 -0.000119889 8 1 0.000118318 -0.000149552 0.000033547 9 1 0.000179224 0.000079810 0.000073172 10 1 -0.000139560 0.000224041 -0.000089182 11 6 0.002645717 -0.000710259 -0.000970769 12 6 0.000202456 0.000185354 -0.000133061 13 6 -0.001529956 0.001750465 0.000929542 14 6 -0.001321751 0.000112172 -0.000199816 15 6 0.000092848 -0.001264193 -0.000190917 16 6 0.001832443 -0.000155573 -0.000653385 17 1 0.000365212 0.000043557 -0.000100469 18 1 -0.000064404 -0.000138621 -0.000032703 19 1 -0.000365229 0.000164622 0.000119912 20 1 -0.000199789 -0.000009845 -0.000105189 21 1 -0.000078683 0.000006760 0.000005145 22 1 -0.000030894 0.000340453 0.000182275 23 1 0.000056813 0.000115813 0.000000017 24 1 0.000257554 -0.000230456 -0.000126939 25 1 -0.000438278 0.000118190 -0.000145324 26 1 -0.000192934 -0.000009235 -0.000029400 27 1 0.000109363 0.000210634 0.000065277 28 1 0.000200033 -0.000104565 0.000034499 29 1 0.000176143 0.000119796 -0.000049374 30 1 -0.000063290 -0.000212093 0.000215801 ------------------------------------------------------------------- Cartesian Forces: Max 0.002645717 RMS 0.000712207 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 = 0.000000009 at pt 17 Maximum DWI gradient std dev = 0.004350268 at pt 36 Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17539 NET REACTION COORDINATE UP TO THIS POINT = 5.26091 # 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 -2.571176 -1.168852 -0.339147 2 6 0 -1.219239 -0.835271 -0.880111 3 6 0 -0.524359 0.277419 -0.540768 4 6 0 -1.152635 1.424734 0.202264 5 6 0 -2.645456 1.191932 0.503043 6 6 0 -2.919479 -0.275331 0.860632 7 1 0 -3.337747 -1.064508 -1.133810 8 1 0 -0.600926 1.589404 1.150109 9 1 0 -2.971184 1.854840 1.324126 10 1 0 -3.974756 -0.414272 1.152919 11 6 0 1.587385 -1.611017 0.419774 12 6 0 2.270533 -0.476684 1.282666 13 6 0 2.843659 0.736436 0.484955 14 6 0 1.898015 1.352361 -0.617893 15 6 0 0.894084 0.267527 -0.872838 16 6 0 1.560400 -0.943509 -0.914107 17 1 0 2.177616 -2.538635 0.429404 18 1 0 1.515341 -0.098155 1.994047 19 1 0 3.121044 1.526844 1.201197 20 1 0 1.422043 2.276787 -0.254709 21 1 0 2.489072 1.627020 -1.507507 22 1 0 3.777689 0.415358 -0.011592 23 1 0 3.085521 -0.921843 1.875389 24 1 0 0.596594 -1.854360 0.838002 25 1 0 -2.592543 -2.235762 -0.036160 26 1 0 -2.310548 -0.568837 1.737025 27 1 0 -3.250165 1.473209 -0.380987 28 1 0 -1.034503 2.354548 -0.389467 29 1 0 2.416269 -1.106670 -1.558422 30 1 0 -0.787583 -1.597548 -1.529529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493871 0.000000 3 C 2.514321 1.355024 0.000000 4 C 3.005341 2.506710 1.504380 0.000000 5 C 2.507609 2.838443 2.534744 1.540513 0.000000 6 C 1.535957 2.496904 2.829497 2.538781 1.534867 7 H 1.109057 2.145924 3.172951 3.571573 2.872294 8 H 3.702397 3.222290 2.141549 1.109013 2.181005 9 H 3.474075 3.894184 3.457317 2.179607 1.104411 10 H 2.183046 3.450120 3.905414 3.500009 2.183866 11 C 4.250306 3.188827 2.991370 4.095217 5.077440 12 C 5.152817 4.121249 3.421258 4.062110 5.249671 13 C 5.799112 4.565173 3.550542 4.064976 5.508011 14 C 5.138860 3.817298 2.651290 3.159803 4.682452 15 C 3.788936 2.383768 1.456828 2.585349 3.908442 16 C 4.177473 2.781953 2.444640 3.770334 4.925205 17 H 5.001800 4.019316 4.021450 5.181743 6.097916 18 H 4.825951 4.035102 3.275167 3.556371 4.604308 19 H 6.483888 5.361855 4.229003 4.390060 5.818256 20 H 5.274975 4.129456 2.804957 2.750233 4.277341 21 H 5.898142 4.495339 3.440461 4.028184 5.531274 22 H 6.551725 5.223761 4.336665 5.037129 6.490355 23 H 6.079753 5.111871 4.506359 5.125206 6.260629 24 H 3.448241 2.699574 2.775252 3.770467 4.461275 25 H 1.109304 2.135320 3.293645 3.940738 3.470249 26 H 2.176795 2.848041 3.015785 2.769581 2.176047 27 H 2.728235 3.114942 2.980849 2.177651 1.107383 28 H 3.844249 3.232616 2.144202 1.108447 2.177940 29 H 5.134696 3.708191 3.405674 4.716471 5.929104 30 H 2.186777 1.090476 2.135986 3.502365 3.919724 6 7 8 9 10 6 C 0.000000 7 H 2.185302 0.000000 8 H 2.989435 4.444066 0.000000 9 H 2.180626 3.833850 2.391415 0.000000 10 H 1.103788 2.461243 3.923959 2.487034 0.000000 11 C 4.721254 5.193190 3.945223 5.797463 5.736473 12 C 5.211034 6.134957 3.539995 5.737014 6.246949 13 C 5.863323 6.638793 3.610422 5.980589 6.947021 14 C 5.295626 5.789700 3.070297 5.266215 6.383276 15 C 4.224083 4.444189 2.841607 4.720859 5.317344 16 C 4.864717 4.904565 3.917648 5.777171 5.932170 17 H 5.593646 5.919115 5.027963 6.827393 6.548899 18 H 4.580791 5.854040 2.835255 4.938815 5.563146 19 H 6.312823 7.340527 3.722846 6.102290 7.356673 20 H 5.158110 5.881553 2.557032 4.687345 6.192630 21 H 6.203180 6.429292 4.075835 6.155034 7.281883 22 H 6.788953 7.353829 4.679765 7.028765 7.883196 23 H 6.124355 7.094646 4.519101 6.685621 7.115272 24 H 3.854427 4.471123 3.659368 5.169480 4.803152 25 H 2.180462 1.769746 4.472769 4.327444 2.577256 26 H 1.106801 3.089097 2.815187 2.545808 1.770497 27 H 2.169876 2.648475 3.062062 1.769430 2.537811 28 H 3.468738 4.189144 1.773057 2.633789 4.323241 29 H 5.917191 5.769816 4.869129 6.790013 6.976818 30 H 3.464983 2.635159 4.167969 4.983016 4.330559 11 12 13 14 15 11 C 0.000000 12 C 1.580501 0.000000 13 C 2.663270 1.560922 0.000000 14 C 3.155131 2.663888 1.577935 0.000000 15 C 2.383367 2.663580 2.421636 1.499912 0.000000 16 C 1.491822 2.355424 2.535023 2.339390 1.382855 17 H 1.099518 2.233457 3.342572 4.039165 3.349303 18 H 2.184554 1.104383 2.176771 3.012086 2.956131 19 H 3.578953 2.178103 1.102130 2.198939 3.293456 20 H 3.949340 3.265740 2.222785 1.101370 2.167475 21 H 3.874575 3.501199 2.211057 1.102815 2.189752 22 H 3.014913 2.177696 1.105469 2.186035 3.013100 23 H 2.199588 1.101677 2.177543 3.577517 3.710761 24 H 1.102632 2.213095 3.447632 3.754515 2.741875 25 H 4.250880 5.336962 6.217541 5.777382 4.372992 26 H 4.244428 4.604480 5.462350 5.191208 4.216700 27 H 5.792716 6.086701 6.198982 5.155044 4.344006 28 H 4.822331 4.662099 4.292207 3.107445 2.882490 29 H 2.203332 2.913743 2.784796 2.683285 2.162288 30 H 3.072530 4.303121 4.763565 4.092124 2.595719 16 17 18 19 20 16 C 0.000000 17 H 2.174949 0.000000 18 H 3.028863 2.973660 0.000000 19 H 3.607321 4.244271 2.418164 0.000000 20 H 3.290023 4.922112 3.271996 2.359805 0.000000 21 H 2.796815 4.604488 4.023091 2.783254 1.769252 22 H 2.752712 3.388330 3.066676 1.771283 3.012157 23 H 3.179268 2.351421 1.777077 2.540052 4.187566 24 H 2.197375 1.770541 2.294513 4.235245 4.352213 25 H 4.437076 4.802385 5.056265 6.952218 6.043820 26 H 4.706709 5.072829 3.863292 5.846467 5.098707 27 H 5.409832 6.797973 5.551578 6.564944 4.742490 28 H 4.229178 5.910287 4.265981 4.525911 2.461468 29 H 1.083640 2.461489 3.801159 3.879124 3.759779 30 H 2.513869 3.676339 4.468470 5.700532 4.638759 21 22 23 24 25 21 H 0.000000 22 H 2.316553 0.000000 23 H 4.277433 2.414105 0.000000 24 H 4.604660 3.999099 2.853159 0.000000 25 H 6.550478 6.899920 6.133580 3.328696 0.000000 26 H 6.195573 6.410376 5.409373 3.303375 2.449968 27 H 5.850773 7.116616 7.139217 5.230316 3.782571 28 H 3.767611 5.201964 5.730524 4.677827 4.860377 29 H 2.735133 2.561780 3.503300 3.100501 5.355402 30 H 4.597260 5.215135 5.201055 2.754469 2.428034 26 27 28 29 30 26 H 0.000000 27 H 3.088496 0.000000 28 H 3.833594 2.384531 0.000000 29 H 5.787230 6.336451 5.025367 0.000000 30 H 3.748072 4.100367 4.120652 3.241368 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): 1.7516248 0.6390686 0.5755041 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 414.6196288265 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\TS IRC.chk" B after Tr= -0.000065 0.000376 -0.000031 Rot= 1.000000 -0.000071 0.000029 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) = 0.725703144444E-01 A.U. after 11 cycles NFock= 10 Conv=0.38D-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=8.77D-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=2.50D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.19D-04 Max=4.32D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.40D-05 Max=1.21D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.44D-05 Max=2.03D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.27D-06 Max=3.18D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.07D-07 Max=3.98D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 66 RMS=7.83D-08 Max=7.05D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 2 RMS=1.26D-08 Max=1.24D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.82D-09 Max=1.46D-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 -0.001961806 0.001218394 -0.000677690 2 6 -0.000611302 -0.001343246 0.001079836 3 6 0.000148230 -0.001731790 0.000521358 4 6 0.001171173 -0.001036892 0.000397749 5 6 0.000909306 0.000954545 0.000399675 6 6 -0.001342820 0.001192813 -0.000446927 7 1 -0.000040788 0.000311368 -0.000114607 8 1 0.000110969 -0.000145320 0.000035886 9 1 0.000169717 0.000076174 0.000068270 10 1 -0.000135902 0.000217441 -0.000091655 11 6 0.002586490 -0.000686160 -0.000941886 12 6 0.000190645 0.000177719 -0.000134343 13 6 -0.001493794 0.001675997 0.000891143 14 6 -0.001267490 0.000089264 -0.000210464 15 6 0.000082434 -0.001219298 -0.000165840 16 6 0.001739137 -0.000152773 -0.000632278 17 1 0.000357720 0.000046182 -0.000099243 18 1 -0.000062814 -0.000134750 -0.000034571 19 1 -0.000356010 0.000155320 0.000113738 20 1 -0.000189589 -0.000009682 -0.000105666 21 1 -0.000074729 0.000001546 0.000002865 22 1 -0.000033366 0.000328969 0.000177622 23 1 0.000052880 0.000113455 0.000001500 24 1 0.000255229 -0.000226172 -0.000121964 25 1 -0.000414897 0.000117203 -0.000137797 26 1 -0.000191532 -0.000006186 -0.000028006 27 1 0.000107938 0.000202475 0.000060418 28 1 0.000193223 -0.000100582 0.000037055 29 1 0.000164234 0.000115004 -0.000050743 30 1 -0.000062484 -0.000201017 0.000206562 ------------------------------------------------------------------- Cartesian Forces: Max 0.002586490 RMS 0.000686038 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 = 0.000000008 at pt 17 Maximum DWI gradient std dev = 0.004492615 at pt 36 Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17539 NET REACTION COORDINATE UP TO THIS POINT = 5.43630 # 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 -2.578038 -1.164506 -0.341479 2 6 0 -1.221321 -0.839937 -0.876292 3 6 0 -0.523835 0.271321 -0.538883 4 6 0 -1.148499 1.421071 0.203722 5 6 0 -2.642262 1.195311 0.504424 6 6 0 -2.924248 -0.271106 0.859014 7 1 0 -3.340161 -1.051408 -1.139307 8 1 0 -0.596255 1.583285 1.151755 9 1 0 -2.964176 1.858201 1.327077 10 1 0 -3.980803 -0.405180 1.148995 11 6 0 1.596577 -1.613430 0.416425 12 6 0 2.271204 -0.476069 1.282176 13 6 0 2.838316 0.742321 0.488082 14 6 0 1.893549 1.352649 -0.618683 15 6 0 0.894325 0.263246 -0.873401 16 6 0 1.566496 -0.944078 -0.916350 17 1 0 2.193045 -2.537079 0.425148 18 1 0 1.512325 -0.103659 1.992888 19 1 0 3.106237 1.534023 1.206519 20 1 0 1.414016 2.276605 -0.259162 21 1 0 2.485996 1.626982 -1.507483 22 1 0 3.777016 0.428912 -0.004498 23 1 0 3.087924 -0.917135 1.875592 24 1 0 0.606946 -1.864081 0.833074 25 1 0 -2.609899 -2.231905 -0.041512 26 1 0 -2.318531 -0.569168 1.736099 27 1 0 -3.245788 1.481807 -0.378738 28 1 0 -1.026336 2.350467 -0.387899 29 1 0 2.423308 -1.101910 -1.560792 30 1 0 -0.789977 -1.606181 -1.521131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494005 0.000000 3 C 2.514024 1.354705 0.000000 4 C 3.004336 2.506769 1.504524 0.000000 5 C 2.507671 2.840367 2.535740 1.540363 0.000000 6 C 1.535972 2.496961 2.830252 2.538928 1.534805 7 H 1.109122 2.145549 3.168882 3.566548 2.869959 8 H 3.702373 3.221131 2.141203 1.109078 2.180758 9 H 3.474182 3.895167 3.457638 2.179379 1.104450 10 H 2.183081 3.450441 3.906049 3.500098 2.183744 11 C 4.266540 3.195303 2.993501 4.097424 5.085718 12 C 5.159976 4.121785 3.418639 4.056670 5.247910 13 C 5.801814 4.565710 3.546908 4.054165 5.499290 14 C 5.138872 3.817881 2.649412 3.151997 4.675436 15 C 3.791929 2.385997 1.457102 2.583386 3.908273 16 C 4.190015 2.790049 2.447276 3.770900 4.930439 17 H 5.023435 4.028887 4.024662 5.184776 6.108782 18 H 4.827601 4.030771 3.270539 3.550479 4.600374 19 H 6.479918 5.357382 4.221169 4.372773 5.801112 20 H 5.271102 4.127794 2.802619 2.740927 4.266808 21 H 5.898848 4.497587 3.440216 4.022459 5.525680 22 H 6.560430 5.230045 4.336787 5.028760 6.484867 23 H 6.089312 5.113552 4.504100 5.119535 6.259198 24 H 3.465992 2.704323 2.778646 3.777552 4.474957 25 H 1.109205 2.136020 3.296238 3.942089 3.470577 26 H 2.176718 2.846361 3.017101 2.770958 2.176054 27 H 2.729515 3.120340 2.983278 2.177515 1.107384 28 H 3.842522 3.233454 2.144330 1.108475 2.177577 29 H 5.148214 3.717592 3.408184 4.715586 5.933156 30 H 2.187194 1.090415 2.135569 3.502558 3.922013 6 7 8 9 10 6 C 0.000000 7 H 2.185210 0.000000 8 H 2.990654 4.440675 0.000000 9 H 2.180510 3.832785 2.390265 0.000000 10 H 1.103800 2.462592 3.925452 2.487597 0.000000 11 C 4.736621 5.206491 3.945657 5.803618 5.753582 12 C 5.216684 6.138568 3.532743 5.732367 6.253828 13 C 5.862743 6.636221 3.597771 5.968082 6.946506 14 C 5.294463 5.782929 3.063783 5.257286 6.381431 15 C 4.227090 4.441835 2.839998 4.719536 5.320128 16 C 4.875612 4.912892 3.916901 5.780374 5.943786 17 H 5.613338 5.938948 5.028474 6.835853 6.571556 18 H 4.582236 5.852819 2.828321 4.932673 5.565746 19 H 6.304443 7.330989 3.703225 6.080258 7.347786 20 H 5.153802 5.869627 2.551973 4.675444 6.186999 21 H 6.202724 6.422884 4.071084 6.147566 7.280526 22 H 6.792835 7.357537 4.668511 7.018520 7.887333 23 H 6.131639 7.101261 4.511010 6.680664 7.124391 24 H 3.873961 4.486688 3.665185 5.181924 4.824483 25 H 2.180481 1.769748 4.475972 4.327530 2.575579 26 H 1.106803 3.089376 2.817933 2.544853 1.770517 27 H 2.169820 2.646611 3.061492 1.769402 2.536717 28 H 3.468358 4.182243 1.773153 2.634140 4.322559 29 H 5.928073 5.779081 4.866821 6.791688 6.988635 30 H 3.464481 2.637612 4.165878 4.984112 4.330514 11 12 13 14 15 11 C 0.000000 12 C 1.580581 0.000000 13 C 2.663946 1.560985 0.000000 14 C 3.155513 2.664601 1.577977 0.000000 15 C 2.383006 2.662497 2.421207 1.500043 0.000000 16 C 1.491719 2.355667 2.536513 2.338916 1.382494 17 H 1.099535 2.233466 3.342873 4.038473 3.348839 18 H 2.184431 1.104399 2.176780 3.014377 2.955021 19 H 3.579075 2.177952 1.102146 2.198834 3.291427 20 H 3.952482 3.269206 2.222843 1.101318 2.168175 21 H 3.872048 3.500165 2.211116 1.102823 2.189806 22 H 3.017059 2.177611 1.105449 2.185855 3.015351 23 H 2.199570 1.101686 2.177449 3.577689 3.709735 24 H 1.102630 2.213149 3.448386 3.756368 2.742292 25 H 4.276291 5.353530 6.229730 5.784739 4.381485 26 H 4.261467 4.613067 5.465402 5.194227 4.221949 27 H 5.801834 6.085155 6.189873 5.146556 4.343975 28 H 4.820694 4.653196 4.276565 3.094290 2.877698 29 H 2.203298 2.915009 2.787706 2.681991 2.161931 30 H 3.074055 4.301920 4.766225 4.095168 2.598304 16 17 18 19 20 16 C 0.000000 17 H 2.174818 0.000000 18 H 3.028680 2.973671 0.000000 19 H 3.608097 4.244801 2.416802 0.000000 20 H 3.290585 4.924096 3.278270 2.358657 0.000000 21 H 2.793791 4.600031 4.024394 2.785525 1.769027 22 H 2.757350 3.389788 3.066269 1.771377 3.010414 23 H 3.179687 2.351343 1.777079 2.540899 4.190360 24 H 2.197186 1.770605 2.294334 4.234741 4.357709 25 H 4.457142 4.835202 5.065663 6.958018 6.046977 26 H 4.719055 5.093681 3.867570 5.842258 5.100137 27 H 5.415904 6.810182 5.547788 6.547060 4.728613 28 H 4.225644 5.908771 4.258602 4.504100 2.444861 29 H 1.083671 2.461034 3.801977 3.882338 3.758627 30 H 2.521330 3.681439 4.461669 5.699249 4.639631 21 22 23 24 25 21 H 0.000000 22 H 2.315398 0.000000 23 H 4.275517 2.412764 0.000000 24 H 4.603972 4.001086 2.852859 0.000000 25 H 6.558066 6.919104 6.153787 3.353846 0.000000 26 H 6.198982 6.417284 5.419437 3.324255 2.451426 27 H 5.843671 7.111147 7.138125 5.244712 3.782820 28 H 3.756777 5.187635 5.720818 4.681966 4.860637 29 H 2.730133 2.568656 3.504938 3.100108 5.377572 30 H 4.602774 5.224864 5.201022 2.749579 2.427534 26 27 28 29 30 26 H 0.000000 27 H 3.088501 0.000000 28 H 3.834763 2.383406 0.000000 29 H 5.799857 6.341254 5.019426 0.000000 30 H 3.744519 4.107522 4.122517 3.252855 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): 1.7514316 0.6386395 0.5749919 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 414.5709891656 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\TS IRC.chk" B after Tr= -0.000063 0.000373 -0.000036 Rot= 1.000000 -0.000070 0.000029 0.000004 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) = 0.721932068312E-01 A.U. after 11 cycles NFock= 10 Conv=0.69D-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=8.77D-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=2.49D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.18D-04 Max=4.31D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.38D-05 Max=1.21D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.44D-05 Max=2.02D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.26D-06 Max=3.12D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.05D-07 Max=3.87D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 66 RMS=7.81D-08 Max=6.97D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 2 RMS=1.25D-08 Max=1.22D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.80D-09 Max=1.43D-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 -0.001849794 0.001170645 -0.000643505 2 6 -0.000584991 -0.001277393 0.001047182 3 6 0.000144564 -0.001654461 0.000525998 4 6 0.001117846 -0.000998612 0.000411263 5 6 0.000866328 0.000917175 0.000368117 6 6 -0.001309063 0.001161595 -0.000449782 7 1 -0.000033563 0.000293596 -0.000109285 8 1 0.000103701 -0.000141410 0.000038214 9 1 0.000160177 0.000072718 0.000063261 10 1 -0.000132138 0.000210780 -0.000093736 11 6 0.002522052 -0.000659910 -0.000912361 12 6 0.000179900 0.000169679 -0.000135350 13 6 -0.001454865 0.001601538 0.000852806 14 6 -0.001212003 0.000067916 -0.000219823 15 6 0.000073006 -0.001173520 -0.000143376 16 6 0.001648706 -0.000148673 -0.000610959 17 1 0.000349203 0.000048600 -0.000097713 18 1 -0.000060888 -0.000130803 -0.000036119 19 1 -0.000346343 0.000146070 0.000107589 20 1 -0.000179471 -0.000009542 -0.000105783 21 1 -0.000070657 -0.000003249 0.000000816 22 1 -0.000035602 0.000317343 0.000172832 23 1 0.000049121 0.000110739 0.000002693 24 1 0.000252202 -0.000221021 -0.000117081 25 1 -0.000391908 0.000115742 -0.000130211 26 1 -0.000189856 -0.000003188 -0.000026605 27 1 0.000106442 0.000194128 0.000055459 28 1 0.000186577 -0.000096593 0.000039802 29 1 0.000152895 0.000110281 -0.000051707 30 1 -0.000061579 -0.000190172 0.000197364 ------------------------------------------------------------------- Cartesian Forces: Max 0.002522052 RMS 0.000659783 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 = 0.000000008 at pt 17 Maximum DWI gradient std dev = 0.004649015 at pt 36 Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17539 NET REACTION COORDINATE UP TO THIS POINT = 5.61169 # 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 -2.584764 -1.160168 -0.343776 2 6 0 -1.223390 -0.844548 -0.872443 3 6 0 -0.523304 0.265266 -0.536909 4 6 0 -1.144394 1.417402 0.205289 5 6 0 -2.639100 1.198687 0.505743 6 6 0 -2.929082 -0.266830 0.857323 7 1 0 -3.342338 -1.038564 -1.144769 8 1 0 -0.591715 1.577087 1.153572 9 1 0 -2.957307 1.861544 1.329917 10 1 0 -3.986935 -0.396021 1.144831 11 6 0 1.605890 -1.615837 0.413052 12 6 0 2.271865 -0.475459 1.281664 13 6 0 2.832907 0.748164 0.491192 14 6 0 1.889112 1.352873 -0.619537 15 6 0 0.894543 0.258966 -0.873906 16 6 0 1.572504 -0.944653 -0.918605 17 1 0 2.208714 -2.535383 0.420794 18 1 0 1.509273 -0.109206 1.991627 19 1 0 3.091270 1.541096 1.211795 20 1 0 1.406113 2.276423 -0.263793 21 1 0 2.482978 1.626738 -1.507547 22 1 0 3.776240 0.442493 0.002662 23 1 0 3.090268 -0.912366 1.875853 24 1 0 0.617539 -1.873959 0.828171 25 1 0 -2.626951 -2.227932 -0.046753 26 1 0 -2.326751 -0.569385 1.735205 27 1 0 -3.241303 1.490379 -0.376621 28 1 0 -1.018132 2.346404 -0.386145 29 1 0 2.430136 -1.097166 -1.563291 30 1 0 -0.792430 -1.614675 -1.512794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494137 0.000000 3 C 2.513719 1.354397 0.000000 4 C 3.003333 2.506824 1.504668 0.000000 5 C 2.507755 2.842260 2.536728 1.540213 0.000000 6 C 1.535985 2.497045 2.831038 2.539074 1.534743 7 H 1.109187 2.145168 3.164873 3.561655 2.867756 8 H 3.702278 3.219948 2.140859 1.109141 2.180517 9 H 3.474303 3.896125 3.457963 2.179152 1.104490 10 H 2.183107 3.450762 3.906698 3.500183 2.183618 11 C 4.282757 3.201907 2.995738 4.099728 5.094122 12 C 5.166984 4.122282 3.415969 4.051213 5.246178 13 C 5.804314 4.566155 3.543209 4.043333 5.490541 14 C 5.138773 3.818414 2.647539 3.144306 4.668483 15 C 3.794806 2.388175 1.457359 2.581453 3.908086 16 C 4.202351 2.798066 2.449899 3.771469 4.935613 17 H 5.045118 4.038654 4.027997 5.187898 6.119787 18 H 4.829054 4.026297 3.265745 3.544500 4.596458 19 H 6.475646 5.352723 4.213176 4.355365 5.783848 20 H 5.267225 4.126160 2.800356 2.731857 4.256460 21 H 5.899426 4.499753 3.439982 4.016896 5.520167 22 H 6.568935 5.236275 4.336891 5.020372 6.479313 23 H 6.098700 5.115210 4.501793 5.113801 6.257747 24 H 3.483920 2.709390 2.782310 3.784897 4.488965 25 H 1.109108 2.136703 3.298730 3.943344 3.470895 26 H 2.176639 2.844811 3.018538 2.772352 2.176056 27 H 2.730847 3.125652 2.985651 2.177378 1.107384 28 H 3.840857 3.234315 2.144462 1.108504 2.177212 29 H 5.161435 3.726840 3.410644 4.714678 5.937087 30 H 2.187610 1.090353 2.135172 3.502739 3.924243 6 7 8 9 10 6 C 0.000000 7 H 2.185115 0.000000 8 H 2.991834 4.437334 0.000000 9 H 2.180393 3.831833 2.389150 0.000000 10 H 1.103814 2.463867 3.926926 2.488170 0.000000 11 C 4.752175 5.219676 3.946213 5.809956 5.770888 12 C 5.222397 6.141981 3.525541 5.727839 6.260799 13 C 5.862148 6.633432 3.585233 5.955640 6.945980 14 C 5.293349 5.776064 3.057563 5.248513 6.379620 15 C 4.230097 4.439381 2.838498 4.718245 5.322887 16 C 4.886475 4.920939 3.916240 5.783578 5.955345 17 H 5.633280 5.958661 5.029093 6.844504 6.594480 18 H 4.583719 5.851394 2.821359 4.926667 5.568449 19 H 6.295942 7.321159 3.683621 6.058211 7.338794 20 H 5.149655 5.857734 2.547413 4.663847 6.181516 21 H 6.202306 6.416366 4.066664 6.140279 7.279179 22 H 6.796684 7.360997 4.657351 7.008278 7.891422 23 H 6.138949 7.107637 4.502895 6.675760 7.133569 24 H 3.893871 4.502333 3.671225 5.194733 4.846210 25 H 2.180495 1.769750 4.478965 4.327605 2.573971 26 H 1.106805 3.089627 2.820637 2.543870 1.770538 27 H 2.169765 2.644960 3.060936 1.769375 2.535604 28 H 3.467987 4.175578 1.773249 2.634455 4.321871 29 H 5.938859 5.787923 4.864623 6.793317 7.000310 30 H 3.464018 2.639958 4.163789 4.985157 4.330467 11 12 13 14 15 11 C 0.000000 12 C 1.580655 0.000000 13 C 2.664616 1.561047 0.000000 14 C 3.155898 2.665307 1.578018 0.000000 15 C 2.382680 2.661368 2.420757 1.500168 0.000000 16 C 1.491615 2.355935 2.538065 2.338441 1.382146 17 H 1.099555 2.233466 3.343091 4.037694 3.348385 18 H 2.184301 1.104416 2.176786 3.016642 2.953764 19 H 3.579186 2.177798 1.102163 2.198725 3.289320 20 H 3.955720 3.272738 2.222907 1.101266 2.168888 21 H 3.869403 3.499071 2.211176 1.102833 2.189847 22 H 3.019199 2.177527 1.105429 2.185675 3.017654 23 H 2.199554 1.101695 2.177357 3.577856 3.708693 24 H 1.102628 2.213199 3.449193 3.758350 2.742839 25 H 4.301514 5.369752 6.241520 5.791810 4.389733 26 H 4.278881 4.621882 5.468599 5.197441 4.227335 27 H 5.810976 6.083539 6.180616 5.138003 4.343834 28 H 4.819084 4.644198 4.260821 3.081176 2.872914 29 H 2.203256 2.916391 2.790765 2.680684 2.161572 30 H 3.075845 4.300780 4.768861 4.098160 2.600882 16 17 18 19 20 16 C 0.000000 17 H 2.174667 0.000000 18 H 3.028435 2.973730 0.000000 19 H 3.608906 4.245265 2.415440 0.000000 20 H 3.291169 4.926084 3.284628 2.357503 0.000000 21 H 2.790676 4.595321 4.025645 2.787862 1.768799 22 H 2.762129 3.391123 3.065859 1.771472 3.008620 23 H 3.180196 2.351280 1.777081 2.541741 4.193189 24 H 2.196997 1.770671 2.294160 4.234278 4.363473 25 H 4.476869 4.867934 5.074676 6.963301 6.049952 26 H 4.731567 5.115004 3.872028 5.838069 5.101852 27 H 5.421796 6.822413 5.543937 6.528946 4.714772 28 H 4.222081 5.907244 4.251070 4.482089 2.428340 29 H 1.083704 2.460507 3.802828 3.885696 3.757449 30 H 2.528815 3.686914 4.454799 5.697843 4.640500 21 22 23 24 25 21 H 0.000000 22 H 2.314237 0.000000 23 H 4.273552 2.411440 0.000000 24 H 4.603294 4.003099 2.852488 0.000000 25 H 6.565347 6.937900 6.173631 3.378980 0.000000 26 H 6.202572 6.424337 5.429688 3.345664 2.452808 27 H 5.836522 7.105479 7.136919 5.259368 3.783130 28 H 3.746096 5.173205 5.710969 4.686304 4.860867 29 H 2.724987 2.575802 3.506799 3.099679 5.399320 30 H 4.608155 5.234625 5.201107 2.745061 2.427102 26 27 28 29 30 26 H 0.000000 27 H 3.088502 0.000000 28 H 3.835940 2.382301 0.000000 29 H 5.812625 6.345770 5.013422 0.000000 30 H 3.741158 4.114514 4.124370 3.264246 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): 1.7512591 0.6382136 0.5744769 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 414.5226499081 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\TS IRC.chk" B after Tr= -0.000062 0.000371 -0.000042 Rot= 1.000000 -0.000070 0.000030 0.000004 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) = 0.718307111219E-01 A.U. after 11 cycles NFock= 10 Conv=0.80D-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=8.77D-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=2.49D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.18D-04 Max=4.30D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.37D-05 Max=1.21D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.43D-05 Max=2.02D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.24D-06 Max=3.07D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.04D-07 Max=3.78D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 67 RMS=7.79D-08 Max=6.90D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 2 RMS=1.24D-08 Max=1.19D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.79D-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 -0.001740884 0.001121635 -0.000608811 2 6 -0.000559321 -0.001212303 0.001013614 3 6 0.000140724 -0.001577829 0.000528123 4 6 0.001065408 -0.000961353 0.000424534 5 6 0.000823401 0.000879545 0.000336368 6 6 -0.001274743 0.001129560 -0.000450991 7 1 -0.000026971 0.000275982 -0.000103932 8 1 0.000096525 -0.000137790 0.000040521 9 1 0.000150634 0.000069437 0.000058164 10 1 -0.000128268 0.000204063 -0.000095451 11 6 0.002452744 -0.000631878 -0.000882160 12 6 0.000170234 0.000161325 -0.000136120 13 6 -0.001413450 0.001527321 0.000814506 14 6 -0.001155743 0.000048171 -0.000227822 15 6 0.000064409 -0.001127006 -0.000123265 16 6 0.001560736 -0.000143614 -0.000589405 17 1 0.000339742 0.000050799 -0.000095899 18 1 -0.000058644 -0.000126784 -0.000037349 19 1 -0.000336255 0.000136896 0.000101463 20 1 -0.000169492 -0.000009426 -0.000105529 21 1 -0.000066525 -0.000007609 -0.000001007 22 1 -0.000037620 0.000305604 0.000167898 23 1 0.000045557 0.000107702 0.000003595 24 1 0.000248509 -0.000215092 -0.000112259 25 1 -0.000369320 0.000113827 -0.000122586 26 1 -0.000187874 -0.000000241 -0.000025222 27 1 0.000104884 0.000185617 0.000050422 28 1 0.000180108 -0.000092600 0.000042719 29 1 0.000142060 0.000105585 -0.000052316 30 1 -0.000060563 -0.000179545 0.000188198 ------------------------------------------------------------------- Cartesian Forces: Max 0.002452744 RMS 0.000633462 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 = 0.000000008 at pt 16 Maximum DWI gradient std dev = 0.004821094 at pt 36 Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17539 NET REACTION COORDINATE UP TO THIS POINT = 5.78708 # 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 -2.591355 -1.155844 -0.346036 2 6 0 -1.225447 -0.849103 -0.868566 3 6 0 -0.522765 0.259254 -0.534848 4 6 0 -1.140318 1.413721 0.206973 5 6 0 -2.635972 1.202059 0.506993 6 6 0 -2.933984 -0.262501 0.855558 7 1 0 -3.344288 -1.025988 -1.150194 8 1 0 -0.587311 1.570788 1.155576 9 1 0 -2.950587 1.864873 1.332631 10 1 0 -3.993154 -0.386790 1.140424 11 6 0 1.615316 -1.618234 0.409656 12 6 0 2.272517 -0.474857 1.281127 13 6 0 2.827436 0.753964 0.494283 14 6 0 1.884708 1.353031 -0.620457 15 6 0 0.894736 0.254688 -0.874359 16 6 0 1.578427 -0.945231 -0.920872 17 1 0 2.224604 -2.533545 0.416348 18 1 0 1.506194 -0.114797 1.990270 19 1 0 3.076147 1.548059 1.217025 20 1 0 1.398338 2.276238 -0.268599 21 1 0 2.480025 1.626292 -1.507695 22 1 0 3.775362 0.456100 0.009888 23 1 0 3.092557 -0.907544 1.876164 24 1 0 0.628367 -1.883972 0.823293 25 1 0 -2.643692 -2.223852 -0.051871 26 1 0 -2.335216 -0.569482 1.734343 27 1 0 -3.236704 1.498918 -0.374652 28 1 0 -1.009879 2.342360 -0.384182 29 1 0 2.436759 -1.092438 -1.565917 30 1 0 -0.794943 -1.623031 -1.504521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494267 0.000000 3 C 2.513408 1.354100 0.000000 4 C 3.002331 2.506872 1.504814 0.000000 5 C 2.507858 2.844118 2.537707 1.540063 0.000000 6 C 1.535996 2.497160 2.831861 2.539217 1.534681 7 H 1.109252 2.144782 3.160931 3.556904 2.865689 8 H 3.702100 3.218733 2.140519 1.109204 2.180282 9 H 3.474435 3.897056 3.458297 2.178926 1.104529 10 H 2.183127 3.451083 3.907366 3.500264 2.183488 11 C 4.298949 3.208636 2.998073 4.102115 5.102644 12 C 5.173844 4.122741 3.413252 4.045736 5.244482 13 C 5.806617 4.566513 3.539448 4.032481 5.481767 14 C 5.138570 3.818902 2.645676 3.136734 4.661596 15 C 3.797573 2.390307 1.457600 2.579551 3.907883 16 C 4.214484 2.806009 2.452510 3.772037 4.940729 17 H 5.066828 4.048604 4.031443 5.191093 6.130917 18 H 4.830322 4.021692 3.260799 3.538438 4.592576 19 H 6.471076 5.347876 4.205026 4.337836 5.766468 20 H 5.263348 4.124557 2.798169 2.723027 4.246299 21 H 5.899884 4.501843 3.439763 4.011503 5.514740 22 H 6.577243 5.242454 4.336978 5.011965 6.473698 23 H 6.107920 5.116846 4.499439 5.108004 6.256284 24 H 3.502015 2.714768 2.786229 3.792476 4.503281 25 H 1.109015 2.137369 3.301124 3.944499 3.471204 26 H 2.176558 2.843398 3.020101 2.773759 2.176052 27 H 2.732224 3.130864 2.987958 2.177241 1.107385 28 H 3.839264 3.235202 2.144600 1.108534 2.176846 29 H 5.174366 3.735941 3.413056 4.713751 5.940897 30 H 2.188024 1.090291 2.134793 3.502907 3.926411 6 7 8 9 10 6 C 0.000000 7 H 2.185018 0.000000 8 H 2.992963 4.434043 0.000000 9 H 2.180274 3.830992 2.388077 0.000000 10 H 1.103828 2.465062 3.928372 2.488750 0.000000 11 C 4.767910 5.232739 3.946875 5.816476 5.788386 12 C 5.228179 6.145207 3.518386 5.723444 6.267870 13 C 5.861542 6.630438 3.572815 5.943274 6.945449 14 C 5.292292 5.769120 3.051653 5.239906 6.377847 15 C 4.233107 4.436839 2.837115 4.716993 5.325628 16 C 4.897313 4.928715 3.915661 5.786789 5.966851 17 H 5.653457 5.978238 5.029798 6.853339 6.617654 18 H 4.585255 5.849782 2.814369 4.920821 5.571270 19 H 6.287325 7.311048 3.664043 6.036163 7.329701 20 H 5.145672 5.845888 2.543371 4.652560 6.176184 21 H 6.201935 6.409759 4.062590 6.133182 7.277848 22 H 6.800505 7.364223 4.646294 6.998049 7.895468 23 H 6.146292 7.113778 4.494753 6.670931 7.142814 24 H 3.914148 4.518050 3.677451 5.207896 4.868324 25 H 2.180504 1.769754 4.481732 4.327668 2.572433 26 H 1.106808 3.089851 2.823278 2.542861 1.770558 27 H 2.169712 2.643518 3.060399 1.769350 2.534475 28 H 3.467627 4.169173 1.773342 2.634728 4.321182 29 H 5.949556 5.796356 4.862539 6.794907 7.011847 30 H 3.463598 2.642189 4.161695 4.986152 4.330424 11 12 13 14 15 11 C 0.000000 12 C 1.580723 0.000000 13 C 2.665280 1.561108 0.000000 14 C 3.156282 2.666007 1.578057 0.000000 15 C 2.382386 2.660195 2.420286 1.500289 0.000000 16 C 1.491509 2.356229 2.539675 2.337962 1.381811 17 H 1.099577 2.233458 3.343231 4.036826 3.347941 18 H 2.184163 1.104435 2.176787 3.018888 2.952371 19 H 3.579285 2.177640 1.102180 2.198613 3.287133 20 H 3.959043 3.276334 2.222978 1.101213 2.169614 21 H 3.866640 3.497916 2.211236 1.102844 2.189875 22 H 3.021336 2.177446 1.105407 2.185496 3.020010 23 H 2.199538 1.101704 2.177267 3.578018 3.707637 24 H 1.102625 2.213244 3.450052 3.760451 2.743509 25 H 4.326538 5.385628 6.252913 5.798602 4.397741 26 H 4.296670 4.630935 5.471950 5.200855 4.232868 27 H 5.820126 6.081850 6.171207 5.129382 4.343571 28 H 4.817481 4.635093 4.244960 3.068098 2.868136 29 H 2.203206 2.917883 2.793967 2.679361 2.161211 30 H 3.077896 4.299704 4.771473 4.101103 2.603449 16 17 18 19 20 16 C 0.000000 17 H 2.174498 0.000000 18 H 3.028132 2.973833 0.000000 19 H 3.609745 4.245668 2.414073 0.000000 20 H 3.291771 4.928071 3.291074 2.356346 0.000000 21 H 2.787467 4.590362 4.026847 2.790265 1.768569 22 H 2.767050 3.392349 3.065446 1.771569 3.006776 23 H 3.180789 2.351231 1.777081 2.542581 4.196052 24 H 2.196807 1.770740 2.293991 4.233850 4.369489 25 H 4.496257 4.900555 5.083307 6.968068 6.052751 26 H 4.744255 5.136789 3.876682 5.833904 5.103854 27 H 5.427495 6.834640 5.540036 6.510601 4.700966 28 H 4.218485 5.905689 4.243378 4.459863 2.411895 29 H 1.083737 2.459913 3.803708 3.889190 3.756239 30 H 2.536325 3.692754 4.447872 5.696311 4.641367 21 22 23 24 25 21 H 0.000000 22 H 2.313073 0.000000 23 H 4.271536 2.410131 0.000000 24 H 4.602619 4.005139 2.852049 0.000000 25 H 6.572329 6.956307 6.193104 3.404086 0.000000 26 H 6.206350 6.431541 5.440139 3.367598 2.454111 27 H 5.829322 7.099606 7.135599 5.274257 3.783499 28 H 3.735567 5.158662 5.700966 4.690813 4.861077 29 H 2.719698 2.583212 3.508871 3.099215 5.420647 30 H 4.613408 5.244417 5.201308 2.740916 2.426736 26 27 28 29 30 26 H 0.000000 27 H 3.088498 0.000000 28 H 3.837120 2.381225 0.000000 29 H 5.825542 6.349993 5.007358 0.000000 30 H 3.738000 4.121330 4.126219 3.275545 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): 1.7511105 0.6377902 0.5739589 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 414.4745927163 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\TS IRC.chk" B after Tr= -0.000060 0.000368 -0.000047 Rot= 1.000000 -0.000069 0.000031 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) = 0.714828657482E-01 A.U. after 12 cycles NFock= 11 Conv=0.75D-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=8.77D-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=2.48D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.18D-04 Max=4.29D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.38D-05 Max=1.21D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.43D-05 Max=2.02D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.23D-06 Max=3.01D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.02D-07 Max=3.76D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 67 RMS=7.78D-08 Max=6.83D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 2 RMS=1.23D-08 Max=1.17D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.77D-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 -0.001634985 0.001071476 -0.000573774 2 6 -0.000534158 -0.001148017 0.000979120 3 6 0.000136717 -0.001501904 0.000527925 4 6 0.001013974 -0.000924974 0.000437524 5 6 0.000780717 0.000841787 0.000304480 6 6 -0.001239692 0.001096764 -0.000450735 7 1 -0.000020986 0.000258544 -0.000098575 8 1 0.000089449 -0.000134429 0.000042793 9 1 0.000141114 0.000066329 0.000052998 10 1 -0.000124266 0.000197292 -0.000096813 11 6 0.002378880 -0.000602390 -0.000851254 12 6 0.000161655 0.000152741 -0.000136673 13 6 -0.001369790 0.001453541 0.000776220 14 6 -0.001099127 0.000030064 -0.000234405 15 6 0.000056560 -0.001079915 -0.000105273 16 6 0.001474909 -0.000137879 -0.000567623 17 1 0.000329420 0.000052760 -0.000093820 18 1 -0.000056102 -0.000122698 -0.000038269 19 1 -0.000325776 0.000127822 0.000095365 20 1 -0.000159690 -0.000009338 -0.000104901 21 1 -0.000062385 -0.000011523 -0.000002609 22 1 -0.000039436 0.000293780 0.000162808 23 1 0.000042198 0.000104381 0.000004215 24 1 0.000244180 -0.000208466 -0.000107475 25 1 -0.000347148 0.000111477 -0.000114936 26 1 -0.000185581 0.000002646 -0.000023872 27 1 0.000103274 0.000176973 0.000045320 28 1 0.000173822 -0.000088609 0.000045786 29 1 0.000131683 0.000100894 -0.000052597 30 1 -0.000059430 -0.000169129 0.000179051 ------------------------------------------------------------------- Cartesian Forces: Max 0.002378880 RMS 0.000607097 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 = 0.000000007 at pt 16 Maximum DWI gradient std dev = 0.005010620 at pt 36 Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17539 NET REACTION COORDINATE UP TO THIS POINT = 5.96247 # 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 -2.597813 -1.151537 -0.348252 2 6 0 -1.227493 -0.853602 -0.864661 3 6 0 -0.522219 0.253285 -0.532702 4 6 0 -1.136270 1.410025 0.208783 5 6 0 -2.632879 1.205427 0.508168 6 6 0 -2.938958 -0.258118 0.853719 7 1 0 -3.346018 -1.013694 -1.155577 8 1 0 -0.583049 1.564367 1.157782 9 1 0 -2.944030 1.868198 1.335206 10 1 0 -3.999463 -0.377484 1.135768 11 6 0 1.624848 -1.620612 0.406238 12 6 0 2.273167 -0.474262 1.280565 13 6 0 2.821906 0.759720 0.497354 14 6 0 1.880339 1.353126 -0.621441 15 6 0 0.894908 0.250415 -0.874763 16 6 0 1.584265 -0.945809 -0.923151 17 1 0 2.240694 -2.531561 0.411811 18 1 0 1.503101 -0.120433 1.988822 19 1 0 3.060869 1.554909 1.222204 20 1 0 1.390690 2.276051 -0.273578 21 1 0 2.477141 1.625648 -1.507925 22 1 0 3.774383 0.469732 0.017177 23 1 0 3.094796 -0.902676 1.876515 24 1 0 0.639421 -1.894102 0.818440 25 1 0 -2.660116 -2.219676 -0.056856 26 1 0 -2.343930 -0.569452 1.733516 27 1 0 -3.231981 1.507416 -0.372844 28 1 0 -1.001561 2.338337 -0.381984 29 1 0 2.443179 -1.087726 -1.568664 30 1 0 -0.797516 -1.631246 -1.496316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494396 0.000000 3 C 2.513093 1.353812 0.000000 4 C 3.001332 2.506912 1.504960 0.000000 5 C 2.507980 2.845939 2.538675 1.539913 0.000000 6 C 1.536005 2.497307 2.832723 2.539355 1.534618 7 H 1.109317 2.144390 3.157064 3.552306 2.863759 8 H 3.701830 3.217477 2.140180 1.109266 2.180055 9 H 3.474578 3.897961 3.458640 2.178703 1.104568 10 H 2.183139 3.451408 3.908055 3.500338 2.183355 11 C 4.315107 3.215484 3.000499 4.104573 5.111275 12 C 5.180559 4.123168 3.410490 4.040236 5.242827 13 C 5.808726 4.566785 3.535627 4.021607 5.472975 14 C 5.138269 3.819349 2.643824 3.129287 4.654779 15 C 3.800234 2.392393 1.457828 2.577683 3.907663 16 C 4.226418 2.813878 2.455108 3.772604 4.945786 17 H 5.088547 4.058725 4.034992 5.194343 6.142156 18 H 4.831417 4.016970 3.255713 3.532296 4.588744 19 H 6.466209 5.342844 4.196717 4.320184 5.748979 20 H 5.259477 4.122983 2.796059 2.714443 4.236328 21 H 5.900234 4.503864 3.439564 4.006285 5.509404 22 H 6.585357 5.248582 4.337049 5.003536 6.468023 23 H 6.116970 5.118461 4.497040 5.102140 6.254818 24 H 3.520264 2.720448 2.790388 3.800265 4.517887 25 H 1.108925 2.138017 3.303418 3.945555 3.471502 26 H 2.176474 2.842129 3.021799 2.775172 2.176044 27 H 2.733643 3.135962 2.990185 2.177104 1.107385 28 H 3.837757 3.236123 2.144744 1.108565 2.176477 29 H 5.187011 3.744899 3.415423 4.712805 5.944590 30 H 2.188433 1.090229 2.134432 3.503063 3.928515 6 7 8 9 10 6 C 0.000000 7 H 2.184918 0.000000 8 H 2.994029 4.430804 0.000000 9 H 2.180154 3.830261 2.387052 0.000000 10 H 1.103844 2.466174 3.929778 2.489337 0.000000 11 C 4.783822 5.245676 3.947622 5.823179 5.806071 12 C 5.234038 6.148253 3.511275 5.719199 6.275047 13 C 5.860933 6.627251 3.560526 5.930997 6.944918 14 C 5.291297 5.762113 3.046069 5.231472 6.376117 15 C 4.236128 4.434217 2.835854 4.715785 5.328355 16 C 4.908129 4.936226 3.915165 5.790014 5.978308 17 H 5.673854 5.997664 5.030569 6.862353 6.641064 18 H 4.586862 5.848001 2.807348 4.915164 5.574226 19 H 6.278596 7.300669 3.644500 6.014127 7.320513 20 H 5.141854 5.834102 2.539869 4.641587 6.171001 21 H 6.201618 6.403082 4.058881 6.126281 7.276541 22 H 6.804300 7.367226 4.635344 6.987844 7.899475 23 H 6.153678 7.119691 4.486584 6.666197 7.152136 24 H 3.934779 4.533827 3.683829 5.221405 4.890816 25 H 2.180508 1.769758 4.484254 4.327720 2.570968 26 H 1.106811 3.090047 2.825837 2.541831 1.770578 27 H 2.169661 2.642285 3.059885 1.769326 2.533335 28 H 3.467282 4.163056 1.773432 2.634949 4.320494 29 H 5.960167 5.804388 4.860573 6.796467 7.023250 30 H 3.463224 2.644303 4.159588 4.987098 4.330387 11 12 13 14 15 11 C 0.000000 12 C 1.580786 0.000000 13 C 2.665939 1.561168 0.000000 14 C 3.156663 2.666700 1.578095 0.000000 15 C 2.382124 2.658984 2.419797 1.500406 0.000000 16 C 1.491402 2.356546 2.541342 2.337476 1.381487 17 H 1.099602 2.233443 3.343299 4.035872 3.347507 18 H 2.184018 1.104456 2.176785 3.021119 2.950855 19 H 3.579371 2.177479 1.102197 2.198499 3.284869 20 H 3.962444 3.279992 2.223056 1.101161 2.170352 21 H 3.863759 3.496700 2.211298 1.102858 2.189891 22 H 3.023476 2.177366 1.105384 2.185319 3.022421 23 H 2.199522 1.101713 2.177181 3.578175 3.706570 24 H 1.102621 2.213285 3.450957 3.762662 2.744296 25 H 4.351350 5.401152 6.263905 5.805119 4.405510 26 H 4.314835 4.640238 5.475459 5.204477 4.238558 27 H 5.829263 6.080087 6.161642 5.120685 4.343177 28 H 4.815869 4.625865 4.228968 3.055050 2.863363 29 H 2.203150 2.919478 2.797306 2.678018 2.160848 30 H 3.080206 4.298694 4.774060 4.103997 2.606007 16 17 18 19 20 16 C 0.000000 17 H 2.174311 0.000000 18 H 3.027775 2.973978 0.000000 19 H 3.610609 4.246017 2.412699 0.000000 20 H 3.292385 4.930051 3.297609 2.355188 0.000000 21 H 2.784166 4.585159 4.028001 2.792732 1.768336 22 H 2.772109 3.393479 3.065028 1.771666 3.004882 23 H 3.181461 2.351194 1.777080 2.543423 4.198951 24 H 2.196618 1.770812 2.293826 4.233452 4.375739 25 H 4.515305 4.933037 5.091561 6.972314 6.055375 26 H 4.757125 5.159026 3.881552 5.829768 5.106144 27 H 5.432990 6.846838 5.536096 6.492025 4.687189 28 H 4.214852 5.904086 4.235517 4.437400 2.395516 29 H 1.083772 2.459256 3.804617 3.892815 3.754994 30 H 2.543860 3.698950 4.440899 5.694653 4.642231 21 22 23 24 25 21 H 0.000000 22 H 2.311907 0.000000 23 H 4.269468 2.408834 0.000000 24 H 4.601938 4.007208 2.851546 0.000000 25 H 6.579022 6.974322 6.212200 3.429152 0.000000 26 H 6.210325 6.438903 5.450801 3.390051 2.455330 27 H 5.822067 7.093520 7.134162 5.289351 3.783926 28 H 3.725190 5.143992 5.690794 4.695464 4.861275 29 H 2.714267 2.590883 3.511141 3.098718 5.441553 30 H 4.618536 5.254239 5.201625 2.737147 2.426432 26 27 28 29 30 26 H 0.000000 27 H 3.088490 0.000000 28 H 3.838298 2.380186 0.000000 29 H 5.838614 6.353911 5.001235 0.000000 30 H 3.735053 4.127954 4.128070 3.286754 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): 1.7509885 0.6373684 0.5734376 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 414.4268126539 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\TS IRC.chk" B after Tr= -0.000059 0.000365 -0.000051 Rot= 1.000000 -0.000068 0.000031 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) = 0.711496945147E-01 A.U. after 12 cycles NFock= 11 Conv=0.80D-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=8.77D-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=2.47D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.17D-04 Max=4.29D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.39D-05 Max=1.21D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.42D-05 Max=2.02D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.22D-06 Max=2.96D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.01D-07 Max=3.86D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 67 RMS=7.77D-08 Max=6.76D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 2 RMS=1.23D-08 Max=1.15D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.76D-09 Max=1.34D-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 -0.001532045 0.001020289 -0.000538559 2 6 -0.000509402 -0.001084574 0.000943688 3 6 0.000132565 -0.001426735 0.000525579 4 6 0.000963630 -0.000889370 0.000450194 5 6 0.000738442 0.000804017 0.000272516 6 6 -0.001203789 0.001063253 -0.000449156 7 1 -0.000015586 0.000241310 -0.000093231 8 1 0.000082476 -0.000131299 0.000045013 9 1 0.000131645 0.000063396 0.000047778 10 1 -0.000120123 0.000190470 -0.000097834 11 6 0.002300781 -0.000571771 -0.000819645 12 6 0.000154151 0.000144008 -0.000137030 13 6 -0.001324099 0.001380371 0.000737942 14 6 -0.001042492 0.000013603 -0.000239547 15 6 0.000049335 -0.001032360 -0.000089223 16 6 0.001391032 -0.000131659 -0.000545555 17 1 0.000318305 0.000054464 -0.000091488 18 1 -0.000053279 -0.000118538 -0.000038887 19 1 -0.000314921 0.000118869 0.000089296 20 1 -0.000150108 -0.000009281 -0.000103893 21 1 -0.000058279 -0.000014982 -0.000003996 22 1 -0.000041062 0.000281892 0.000157556 23 1 0.000039067 0.000100803 0.000004560 24 1 0.000239242 -0.000201216 -0.000102712 25 1 -0.000325402 0.000108711 -0.000107276 26 1 -0.000182968 0.000005467 -0.000022571 27 1 0.000101622 0.000168224 0.000040168 28 1 0.000167717 -0.000084629 0.000048987 29 1 0.000121727 0.000096180 -0.000052592 30 1 -0.000058181 -0.000158912 0.000169918 ------------------------------------------------------------------- Cartesian Forces: Max 0.002300781 RMS 0.000580716 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 = 0.000000007 at pt 16 Maximum DWI gradient std dev = 0.005219637 at pt 36 Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17539 NET REACTION COORDINATE UP TO THIS POINT = 6.13787 # 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 -2.604137 -1.147254 -0.350422 2 6 0 -1.229530 -0.858042 -0.860729 3 6 0 -0.521665 0.247360 -0.530470 4 6 0 -1.132246 1.406308 0.210730 5 6 0 -2.629824 1.208791 0.509261 6 6 0 -2.944006 -0.253677 0.851803 7 1 0 -3.347537 -1.001698 -1.160916 8 1 0 -0.578936 1.557803 1.160207 9 1 0 -2.937644 1.871524 1.337627 10 1 0 -4.005866 -0.368096 1.130857 11 6 0 1.634478 -1.622968 0.402797 12 6 0 2.273816 -0.473677 1.279977 13 6 0 2.816319 0.765430 0.500404 14 6 0 1.876008 1.353159 -0.622490 15 6 0 0.895058 0.246149 -0.875121 16 6 0 1.590020 -0.946387 -0.925442 17 1 0 2.256965 -2.529430 0.407189 18 1 0 1.500006 -0.126116 1.987291 19 1 0 3.045441 1.561642 1.227332 20 1 0 1.383170 2.275860 -0.278727 21 1 0 2.474331 1.624811 -1.508235 22 1 0 3.773303 0.483391 0.024528 23 1 0 3.096993 -0.897771 1.876897 24 1 0 0.650694 -1.904331 0.813613 25 1 0 -2.676214 -2.215414 -0.061696 26 1 0 -2.352901 -0.569287 1.732725 27 1 0 -3.227125 1.515865 -0.371216 28 1 0 -0.993165 2.334338 -0.379526 29 1 0 2.449400 -1.083034 -1.571531 30 1 0 -0.800147 -1.639318 -1.488185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494524 0.000000 3 C 2.512779 1.353535 0.000000 4 C 3.000339 2.506944 1.505107 0.000000 5 C 2.508120 2.847717 2.539631 1.539764 0.000000 6 C 1.536013 2.497489 2.833629 2.539488 1.534555 7 H 1.109383 2.143993 3.153279 3.547876 2.861969 8 H 3.701455 3.216172 2.139843 1.109328 2.179835 9 H 3.474731 3.898840 3.458996 2.178482 1.104608 10 H 2.183144 3.451739 3.908766 3.500405 2.183219 11 C 4.331224 3.222445 3.003009 4.107087 5.120006 12 C 5.187132 4.123566 3.407686 4.034711 5.241220 13 C 5.810646 4.566972 3.531746 4.010711 5.464167 14 C 5.137878 3.819756 2.641987 3.121967 4.648035 15 C 3.802794 2.394435 1.458043 2.575851 3.907427 16 C 4.238154 2.821676 2.457691 3.773168 4.950783 17 H 5.110255 4.069006 4.038633 5.197633 6.153489 18 H 4.832351 4.012144 3.250501 3.526081 4.584980 19 H 6.461050 5.337626 4.188251 4.302404 5.731384 20 H 5.255613 4.121440 2.794026 2.706106 4.226545 21 H 5.900484 4.505819 3.439387 4.001248 5.504158 22 H 6.593280 5.254661 4.337105 4.995084 6.462291 23 H 6.125853 5.120056 4.494599 5.096210 6.253356 24 H 3.538654 2.726423 2.794773 3.808237 4.532765 25 H 1.108839 2.138646 3.305615 3.946507 3.471790 26 H 2.176389 2.841011 3.023638 2.776587 2.176031 27 H 2.735096 3.140930 2.992321 2.176966 1.107386 28 H 3.836348 3.237084 2.144895 1.108596 2.176109 29 H 5.199372 3.753716 3.417745 4.711844 5.948166 30 H 2.188838 1.090167 2.134087 3.503205 3.930551 6 7 8 9 10 6 C 0.000000 7 H 2.184814 0.000000 8 H 2.995017 4.427619 0.000000 9 H 2.180034 3.829639 2.386085 0.000000 10 H 1.103861 2.467199 3.931131 2.489930 0.000000 11 C 4.799903 5.258483 3.948439 5.830067 5.823937 12 C 5.239981 6.151128 3.504205 5.715122 6.282339 13 C 5.860324 6.623885 3.548373 5.918824 6.944390 14 C 5.290368 5.755057 3.040829 5.223219 6.374433 15 C 4.239163 4.431525 2.834723 4.714627 5.331069 16 C 4.918926 4.943479 3.914750 5.793259 5.989718 17 H 5.694456 6.016923 5.031386 6.871542 6.664692 18 H 4.588556 5.846070 2.800295 4.909722 5.577335 19 H 6.269759 7.290036 3.625001 5.992120 7.311233 20 H 5.138201 5.822392 2.536927 4.630931 6.165967 21 H 6.201360 6.396353 4.055553 6.119581 7.275262 22 H 6.808075 7.370016 4.624513 6.977676 7.903446 23 H 6.161115 7.125382 4.478386 6.661581 7.161545 24 H 3.955753 4.549655 3.690324 5.235250 4.913676 25 H 2.180505 1.769764 4.486512 4.327761 2.569579 26 H 1.106814 3.090217 2.828292 2.540784 1.770598 27 H 2.169611 2.641259 3.059399 1.769304 2.532187 28 H 3.466955 4.157256 1.773519 2.635111 4.319812 29 H 5.970696 5.812031 4.858728 6.798004 7.034522 30 H 3.462900 2.646292 4.157463 4.987998 4.330360 11 12 13 14 15 11 C 0.000000 12 C 1.580844 0.000000 13 C 2.666593 1.561227 0.000000 14 C 3.157037 2.667389 1.578132 0.000000 15 C 2.381893 2.657738 2.419290 1.500519 0.000000 16 C 1.491294 2.356884 2.543062 2.336981 1.381176 17 H 1.099629 2.233420 3.343302 4.034832 3.347081 18 H 2.183865 1.104479 2.176779 3.023340 2.949228 19 H 3.579444 2.177315 1.102214 2.198381 3.282527 20 H 3.965916 3.283712 2.223141 1.101108 2.171099 21 H 3.860759 3.495423 2.211362 1.102873 2.189896 22 H 3.025626 2.177290 1.105361 2.185144 3.024888 23 H 2.199507 1.101721 2.177096 3.578327 3.705492 24 H 1.102617 2.213321 3.451905 3.764973 2.745195 25 H 4.375935 5.416321 6.274496 5.811362 4.413041 26 H 4.333375 4.649799 5.479134 5.208311 4.244412 27 H 5.838369 6.078246 6.151918 5.111906 4.342637 28 H 4.814229 4.616499 4.212828 3.042022 2.858590 29 H 2.203088 2.921171 2.800779 2.676658 2.160484 30 H 3.082772 4.297754 4.776623 4.106843 2.608554 16 17 18 19 20 16 C 0.000000 17 H 2.174108 0.000000 18 H 3.027368 2.974160 0.000000 19 H 3.611495 4.246317 2.411314 0.000000 20 H 3.293008 4.932019 3.304236 2.354032 0.000000 21 H 2.780775 4.579718 4.029113 2.795261 1.768103 22 H 2.777307 3.394525 3.064607 1.771764 3.002939 23 H 3.182205 2.351170 1.777077 2.544269 4.201885 24 H 2.196429 1.770886 2.293665 4.233078 4.382205 25 H 4.534009 4.965352 5.099444 6.976037 6.057825 26 H 4.770186 5.181706 3.886656 5.825665 5.108720 27 H 5.438266 6.858978 5.532127 6.473217 4.673433 28 H 4.211179 5.902416 4.227477 4.414679 2.379191 29 H 1.083807 2.458541 3.805555 3.896565 3.753713 30 H 2.551418 3.705493 4.433895 5.692867 4.643090 21 22 23 24 25 21 H 0.000000 22 H 2.310742 0.000000 23 H 4.267346 2.407546 0.000000 24 H 4.601246 4.009309 2.850984 0.000000 25 H 6.585432 6.991942 6.230910 3.454165 0.000000 26 H 6.214503 6.446428 5.461687 3.413018 2.456463 27 H 5.814747 7.087215 7.132610 5.304624 3.784408 28 H 3.714962 5.129179 5.680437 4.700230 4.861472 29 H 2.708700 2.598810 3.513595 3.098189 5.462033 30 H 4.623543 5.264090 5.202054 2.733760 2.426187 26 27 28 29 30 26 H 0.000000 27 H 3.088477 0.000000 28 H 3.839469 2.379190 0.000000 29 H 5.851849 6.357513 4.995054 0.000000 30 H 3.732328 4.134371 4.129931 3.297871 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): 1.7508960 0.6369478 0.5729130 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 414.3793164032 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\TS IRC.chk" B after Tr= -0.000058 0.000362 -0.000056 Rot= 1.000000 -0.000068 0.000032 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) = 0.708312048730E-01 A.U. after 12 cycles NFock= 11 Conv=0.72D-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=8.77D-03 Max=9.92D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.28D-03 Max=2.46D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.17D-04 Max=4.28D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.41D-05 Max=1.21D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.42D-05 Max=2.01D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.21D-06 Max=2.91D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.00D-07 Max=3.97D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 66 RMS=7.76D-08 Max=6.69D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 2 RMS=1.22D-08 Max=1.13D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.75D-09 Max=1.31D-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 -0.001432039 0.000968219 -0.000503308 2 6 -0.000484997 -0.001022008 0.000907325 3 6 0.000128272 -0.001352346 0.000521226 4 6 0.000914436 -0.000854454 0.000462491 5 6 0.000696716 0.000766339 0.000240535 6 6 -0.001166948 0.001029068 -0.000446372 7 1 -0.000010754 0.000224303 -0.000087917 8 1 0.000075611 -0.000128378 0.000047165 9 1 0.000122251 0.000060632 0.000042523 10 1 -0.000115831 0.000183598 -0.000098523 11 6 0.002218742 -0.000540281 -0.000787333 12 6 0.000147724 0.000135203 -0.000137184 13 6 -0.001276551 0.001307956 0.000699659 14 6 -0.000986150 -0.000001186 -0.000243219 15 6 0.000042705 -0.000984493 -0.000074909 16 6 0.001308942 -0.000125170 -0.000523248 17 1 0.000306472 0.000055899 -0.000088925 18 1 -0.000050194 -0.000114306 -0.000039208 19 1 -0.000303715 0.000110059 0.000083260 20 1 -0.000140771 -0.000009253 -0.000102504 21 1 -0.000054250 -0.000017984 -0.000005173 22 1 -0.000042510 0.000269957 0.000152134 23 1 0.000036168 0.000097006 0.000004642 24 1 0.000233719 -0.000193408 -0.000097957 25 1 -0.000304104 0.000105551 -0.000099622 26 1 -0.000180030 0.000008214 -0.000021333 27 1 0.000099932 0.000159390 0.000034987 28 1 0.000161793 -0.000080672 0.000052301 29 1 0.000112168 0.000091446 -0.000052303 30 1 -0.000056807 -0.000148901 0.000160791 ------------------------------------------------------------------- Cartesian Forces: Max 0.002218742 RMS 0.000554348 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 = 0.000000006 at pt 16 Maximum DWI gradient std dev = 0.005449961 at pt 36 Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17539 NET REACTION COORDINATE UP TO THIS POINT = 6.31326 # 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 -2.610328 -1.143001 -0.352541 2 6 0 -1.231558 -0.862421 -0.856772 3 6 0 -0.521103 0.241480 -0.528154 4 6 0 -1.128245 1.402565 0.212825 5 6 0 -2.626806 1.212151 0.510265 6 6 0 -2.949131 -0.249178 0.849810 7 1 0 -3.348854 -0.990019 -1.166206 8 1 0 -0.574979 1.551070 1.162871 9 1 0 -2.931445 1.874862 1.339875 10 1 0 -4.012363 -0.358624 1.125687 11 6 0 1.644198 -1.625295 0.399337 12 6 0 2.274471 -0.473103 1.279360 13 6 0 2.810678 0.771094 0.503430 14 6 0 1.871718 1.353131 -0.623603 15 6 0 0.895187 0.241891 -0.875436 16 6 0 1.595690 -0.946963 -0.927744 17 1 0 2.273398 -2.527152 0.402485 18 1 0 1.496924 -0.131846 1.985682 19 1 0 3.029867 1.568256 1.232405 20 1 0 1.375777 2.275663 -0.284041 21 1 0 2.471596 1.623786 -1.508621 22 1 0 3.772123 0.497077 0.031937 23 1 0 3.099154 -0.892836 1.877297 24 1 0 0.662178 -1.914639 0.808812 25 1 0 -2.691978 -2.211075 -0.066377 26 1 0 -2.362135 -0.568978 1.731970 27 1 0 -3.222127 1.524256 -0.369786 28 1 0 -0.984672 2.330366 -0.376777 29 1 0 2.455422 -1.078366 -1.574513 30 1 0 -0.802837 -1.647243 -1.480136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494651 0.000000 3 C 2.512466 1.353268 0.000000 4 C 2.999353 2.506966 1.505255 0.000000 5 C 2.508276 2.849449 2.540571 1.539615 0.000000 6 C 1.536019 2.497708 2.834581 2.539612 1.534492 7 H 1.109448 2.143589 3.149584 3.543627 2.860325 8 H 3.700965 3.214809 2.139508 1.109389 2.179623 9 H 3.474894 3.899692 3.459367 2.178264 1.104647 10 H 2.183142 3.452077 3.909503 3.500463 2.183081 11 C 4.347288 3.229513 3.005597 4.109643 5.128828 12 C 5.193566 4.123939 3.404845 4.029157 5.239667 13 C 5.812379 4.567077 3.527807 3.999790 5.455347 14 C 5.137401 3.820126 2.640165 3.114777 4.641363 15 C 3.805256 2.396434 1.458246 2.574054 3.907174 16 C 4.249691 2.829402 2.460260 3.773726 4.955716 17 H 5.131930 4.079432 4.042356 5.200945 6.164901 18 H 4.833140 4.007231 3.245178 3.519795 4.581303 19 H 6.455600 5.332222 4.179628 4.284495 5.713690 20 H 5.251761 4.119926 2.792069 2.698019 4.216949 21 H 5.900642 4.507713 3.439234 3.996395 5.499005 22 H 6.601012 5.260690 4.337144 4.986606 6.456503 23 H 6.134570 5.121633 4.492118 5.090210 6.251909 24 H 3.557170 2.732685 2.799371 3.816368 4.547896 25 H 1.108755 2.139257 3.307713 3.947355 3.472066 26 H 2.176302 2.840053 3.025624 2.777997 2.176013 27 H 2.736578 3.145751 2.994349 2.176829 1.107387 28 H 3.835052 3.238092 2.145055 1.108629 2.175742 29 H 5.211450 3.762394 3.420024 4.710867 5.951623 30 H 2.189235 1.090105 2.133757 3.503333 3.932517 6 7 8 9 10 6 C 0.000000 7 H 2.184707 0.000000 8 H 2.995913 4.424490 0.000000 9 H 2.179913 3.829127 2.385183 0.000000 10 H 1.103879 2.468132 3.932419 2.490526 0.000000 11 C 4.816149 5.271155 3.949307 5.837141 5.841980 12 C 5.246015 6.153843 3.497173 5.711231 6.289754 13 C 5.859721 6.620350 3.536368 5.906768 6.943872 14 C 5.289511 5.747969 3.035951 5.215153 6.372796 15 C 4.242216 4.428773 2.833731 4.713524 5.333775 16 C 4.929706 4.950479 3.914416 5.796529 6.001082 17 H 5.715248 6.035999 5.032230 6.880902 6.688522 18 H 4.590357 5.844008 2.793208 4.904528 5.580615 19 H 6.260819 7.279161 3.605558 5.970158 7.301867 20 H 5.134712 5.810769 2.534569 4.620596 6.161076 21 H 6.201167 6.389590 4.052626 6.113086 7.274012 22 H 6.811833 7.372606 4.613807 6.967554 7.907385 23 H 6.168612 7.130860 4.470161 6.657108 7.171051 24 H 3.977058 4.565523 3.696898 5.249425 4.936895 25 H 2.180497 1.769771 4.488483 4.327791 2.568270 26 H 1.106817 3.090358 2.830619 2.539725 1.770616 27 H 2.169564 2.640440 3.058945 1.769283 2.531037 28 H 3.466650 4.151808 1.773602 2.635204 4.319141 29 H 5.981144 5.819291 4.857009 6.799526 7.045662 30 H 3.462630 2.648150 4.155312 4.988853 4.330347 11 12 13 14 15 11 C 0.000000 12 C 1.580896 0.000000 13 C 2.667244 1.561286 0.000000 14 C 3.157402 2.668072 1.578168 0.000000 15 C 2.381690 2.656462 2.418767 1.500629 0.000000 16 C 1.491184 2.357244 2.544833 2.336478 1.380875 17 H 1.099658 2.233390 3.343245 4.033708 3.346662 18 H 2.183705 1.104502 2.176769 3.025557 2.947502 19 H 3.579504 2.177148 1.102232 2.198261 3.280107 20 H 3.969449 3.287490 2.223236 1.101056 2.171853 21 H 3.857643 3.494086 2.211426 1.102889 2.189891 22 H 3.027789 2.177217 1.105336 2.184972 3.027410 23 H 2.199491 1.101729 2.177015 3.578473 3.704405 24 H 1.102612 2.213353 3.452893 3.767376 2.746199 25 H 4.400279 5.431130 6.284683 5.817336 4.420336 26 H 4.352289 4.659631 5.482982 5.212364 4.250437 27 H 5.847421 6.076324 6.142026 5.103034 4.341936 28 H 4.812542 4.606978 4.196519 3.029006 2.853815 29 H 2.203020 2.922957 2.804381 2.675279 2.160121 30 H 3.085592 4.296889 4.779161 4.109640 2.611087 16 17 18 19 20 16 C 0.000000 17 H 2.173889 0.000000 18 H 3.026917 2.974376 0.000000 19 H 3.612400 4.246573 2.409914 0.000000 20 H 3.293636 4.933972 3.310955 2.352880 0.000000 21 H 2.777297 4.574045 4.030184 2.797851 1.767869 22 H 2.782643 3.395503 3.064179 1.771862 3.000947 23 H 3.183016 2.351156 1.777074 2.545125 4.204854 24 H 2.196240 1.770961 2.293507 4.232722 4.388870 25 H 4.552366 4.997469 5.106960 6.979233 6.060102 26 H 4.783443 5.204818 3.892016 5.821599 5.111582 27 H 5.443308 6.871033 5.528141 6.454175 4.659687 28 H 4.207460 5.900657 4.219244 4.391674 2.362904 29 H 1.083843 2.457771 3.806522 3.900434 3.752394 30 H 2.558996 3.712374 4.426875 5.690952 4.643943 21 22 23 24 25 21 H 0.000000 22 H 2.309580 0.000000 23 H 4.265167 2.406263 0.000000 24 H 4.600537 4.011442 2.850367 0.000000 25 H 6.591565 7.009163 6.249227 3.479109 0.000000 26 H 6.218890 6.454123 5.472812 3.436494 2.457506 27 H 5.807351 7.080679 7.130940 5.320048 3.784946 28 H 3.704878 5.114206 5.669878 4.705083 4.861680 29 H 2.703003 2.606991 3.516221 3.097631 5.482083 30 H 4.628429 5.273968 5.202598 2.730761 2.425999 26 27 28 29 30 26 H 0.000000 27 H 3.088461 0.000000 28 H 3.840626 2.378248 0.000000 29 H 5.865250 6.360784 4.988815 0.000000 30 H 3.729838 4.140561 4.131809 3.308895 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): 1.7508355 0.6365279 0.5723850 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 414.3321212177 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\TS IRC.chk" B after Tr= -0.000056 0.000359 -0.000060 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) = 0.705273863626E-01 A.U. after 12 cycles NFock= 11 Conv=0.79D-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=8.77D-03 Max=9.92D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.28D-03 Max=2.46D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.16D-04 Max=4.27D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.42D-05 Max=1.21D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.42D-05 Max=2.01D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.19D-06 Max=2.87D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=3.99D-07 Max=4.08D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 66 RMS=7.75D-08 Max=6.63D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 2 RMS=1.21D-08 Max=1.10D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.73D-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 -0.001334972 0.000915421 -0.000468153 2 6 -0.000460901 -0.000960367 0.000870040 3 6 0.000123847 -0.001278792 0.000515003 4 6 0.000866428 -0.000820164 0.000474352 5 6 0.000655657 0.000728841 0.000208610 6 6 -0.001129116 0.000994246 -0.000442474 7 1 -0.000006472 0.000207556 -0.000082648 8 1 0.000068853 -0.000125643 0.000049228 9 1 0.000112959 0.000058034 0.000037250 10 1 -0.000111383 0.000176678 -0.000098888 11 6 0.002133066 -0.000508175 -0.000754335 12 6 0.000142349 0.000126391 -0.000137136 13 6 -0.001227297 0.001236438 0.000661383 14 6 -0.000930364 -0.000014314 -0.000245414 15 6 0.000036617 -0.000936424 -0.000062184 16 6 0.001228561 -0.000118542 -0.000500687 17 1 0.000293989 0.000057047 -0.000086145 18 1 -0.000046867 -0.000110005 -0.000039239 19 1 -0.000292174 0.000101417 0.000077270 20 1 -0.000131696 -0.000009256 -0.000100733 21 1 -0.000050334 -0.000020525 -0.000006157 22 1 -0.000043783 0.000257988 0.000146528 23 1 0.000033507 0.000093023 0.000004470 24 1 0.000227634 -0.000185108 -0.000093202 25 1 -0.000283275 0.000102019 -0.000091993 26 1 -0.000176763 0.000010881 -0.000020169 27 1 0.000098208 0.000150495 0.000029796 28 1 0.000156044 -0.000076754 0.000055711 29 1 0.000102987 0.000086687 -0.000051753 30 1 -0.000055308 -0.000139094 0.000151670 ------------------------------------------------------------------- Cartesian Forces: Max 0.002133066 RMS 0.000528027 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 = 0.000000006 at pt 16 Maximum DWI gradient std dev = 0.005704034 at pt 36 Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17539 NET REACTION COORDINATE UP TO THIS POINT = 6.48865 # 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 -2.616384 -1.138785 -0.354605 2 6 0 -1.233577 -0.866739 -0.852793 3 6 0 -0.520533 0.235645 -0.525754 4 6 0 -1.124264 1.398793 0.215080 5 6 0 -2.623828 1.215507 0.511170 6 6 0 -2.954335 -0.244617 0.847735 7 1 0 -3.349978 -0.978674 -1.171444 8 1 0 -0.571187 1.544144 1.165794 9 1 0 -2.925443 1.878219 1.341934 10 1 0 -4.018957 -0.349060 1.120248 11 6 0 1.654001 -1.627587 0.395857 12 6 0 2.275137 -0.472540 1.278714 13 6 0 2.804986 0.776711 0.506429 14 6 0 1.867470 1.353044 -0.624779 15 6 0 0.895294 0.237644 -0.875711 16 6 0 1.601274 -0.947537 -0.930059 17 1 0 2.289970 -2.524726 0.397704 18 1 0 1.493869 -0.137625 1.984004 19 1 0 3.014151 1.574747 1.237419 20 1 0 1.368509 2.275459 -0.289515 21 1 0 2.468939 1.622580 -1.509080 22 1 0 3.770843 0.510789 0.039399 23 1 0 3.101289 -0.887877 1.877705 24 1 0 0.673864 -1.925008 0.804043 25 1 0 -2.707398 -2.206672 -0.070885 26 1 0 -2.371638 -0.568516 1.731253 27 1 0 -3.216973 1.532581 -0.368575 28 1 0 -0.976064 2.326424 -0.373705 29 1 0 2.461246 -1.073724 -1.577609 30 1 0 -0.805585 -1.655017 -1.472176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494777 0.000000 3 C 2.512159 1.353009 0.000000 4 C 2.998377 2.506977 1.505403 0.000000 5 C 2.508448 2.851129 2.541493 1.539466 0.000000 6 C 1.536024 2.497967 2.835580 2.539726 1.534429 7 H 1.109514 2.143180 3.145988 3.539576 2.858830 8 H 3.700345 3.213379 2.139175 1.109449 2.179420 9 H 3.475065 3.900517 3.459754 2.178049 1.104685 10 H 2.183133 3.452424 3.910265 3.500510 2.182941 11 C 4.363291 3.236684 3.008255 4.112227 5.137733 12 C 5.199864 4.124291 3.401970 4.023571 5.238175 13 C 5.813928 4.567100 3.523809 3.988843 5.446520 14 C 5.136843 3.820460 2.638360 3.107720 4.634765 15 C 3.807623 2.398390 1.458438 2.572296 3.906901 16 C 4.261029 2.837055 2.462813 3.774277 4.960583 17 H 5.153553 4.089993 4.046152 5.204262 6.176376 18 H 4.833798 4.002247 3.239758 3.513445 4.577733 19 H 6.449862 5.326634 4.170847 4.266452 5.695902 20 H 5.247921 4.118439 2.790185 2.690182 4.207535 21 H 5.900717 4.509550 3.439108 3.991731 5.493941 22 H 6.608555 5.266669 4.337166 4.978100 6.450659 23 H 6.143122 5.123195 4.489600 5.084140 6.250488 24 H 3.575799 2.739227 2.804169 3.824629 4.563264 25 H 1.108676 2.139848 3.309712 3.948096 3.472330 26 H 2.176214 2.839263 3.027762 2.779393 2.175991 27 H 2.738083 3.150406 2.996253 2.176691 1.107388 28 H 3.833887 3.239155 2.145224 1.108662 2.175377 29 H 5.223246 3.770930 3.422259 4.709878 5.954960 30 H 2.189624 1.090044 2.133441 3.503447 3.934409 6 7 8 9 10 6 C 0.000000 7 H 2.184595 0.000000 8 H 2.996702 4.421422 0.000000 9 H 2.179794 3.828725 2.384356 0.000000 10 H 1.103899 2.468967 3.933627 2.491123 0.000000 11 C 4.832553 5.283685 3.950208 5.844403 5.860191 12 C 5.252149 6.156408 3.490175 5.707547 6.297299 13 C 5.859128 6.616662 3.524522 5.894846 6.943366 14 C 5.288726 5.740863 3.031454 5.207282 6.371209 15 C 4.245290 4.425971 2.832887 4.712480 5.336473 16 C 4.940468 4.957230 3.914161 5.799829 6.012399 17 H 5.736215 6.054875 5.033079 6.890430 6.712537 18 H 4.592285 5.841838 2.786086 4.899613 5.584088 19 H 6.251781 7.268061 3.586184 5.948260 7.292419 20 H 5.131384 5.799250 2.532818 4.610581 6.156325 21 H 6.201040 6.382814 4.050119 6.106799 7.272794 22 H 6.815575 7.375007 4.603239 6.957493 7.911293 23 H 6.176181 7.136133 4.461908 6.652807 7.180667 24 H 3.998681 4.581418 3.703516 5.263922 4.960460 25 H 2.180482 1.769779 4.490144 4.327810 2.567043 26 H 1.106820 3.090473 2.832791 2.538657 1.770635 27 H 2.169521 2.639827 3.058530 1.769265 2.529890 28 H 3.466370 4.146749 1.773681 2.635220 4.318485 29 H 5.991513 5.826176 4.855424 6.801038 7.056671 30 H 3.462419 2.649871 4.153126 4.989667 4.330352 11 12 13 14 15 11 C 0.000000 12 C 1.580942 0.000000 13 C 2.667892 1.561344 0.000000 14 C 3.157757 2.668752 1.578204 0.000000 15 C 2.381514 2.655160 2.418228 1.500736 0.000000 16 C 1.491074 2.357623 2.546655 2.335964 1.380585 17 H 1.099690 2.233352 3.343135 4.032502 3.346251 18 H 2.183538 1.104528 2.176756 3.027775 2.945690 19 H 3.579550 2.176978 1.102251 2.198139 3.277608 20 H 3.973036 3.291324 2.223339 1.101006 2.172613 21 H 3.854412 3.492690 2.211492 1.102907 2.189877 22 H 3.029973 2.177148 1.105311 2.184801 3.029986 23 H 2.199474 1.101736 2.176936 3.578612 3.703311 24 H 1.102608 2.213380 3.453917 3.769861 2.747302 25 H 4.424363 5.445574 6.294461 5.823039 4.427394 26 H 4.371577 4.669745 5.487009 5.216638 4.256642 27 H 5.856398 6.074318 6.131962 5.094058 4.341058 28 H 4.810787 4.597281 4.180022 3.015989 2.849034 29 H 2.202947 2.924831 2.808110 2.673884 2.159758 30 H 3.088667 4.296102 4.781674 4.112387 2.613604 16 17 18 19 20 16 C 0.000000 17 H 2.173656 0.000000 18 H 3.026426 2.974621 0.000000 19 H 3.613322 4.246791 2.408498 0.000000 20 H 3.294264 4.935902 3.317767 2.351736 0.000000 21 H 2.773735 4.568150 4.031218 2.800500 1.767636 22 H 2.788116 3.396427 3.063746 1.771959 2.998909 23 H 3.183888 2.351152 1.777069 2.545992 4.207857 24 H 2.196053 1.771037 2.293350 4.232380 4.395716 25 H 4.570367 5.029356 5.114115 6.981899 6.062204 26 H 4.796902 5.228356 3.897653 5.817575 5.114724 27 H 5.448096 6.882974 5.524152 6.434897 4.645941 28 H 4.203692 5.898788 4.210808 4.368359 2.346638 29 H 1.083880 2.456950 3.807517 3.904418 3.751038 30 H 2.566591 3.719584 4.419858 5.688907 4.644784 21 22 23 24 25 21 H 0.000000 22 H 2.308424 0.000000 23 H 4.262930 2.404982 0.000000 24 H 4.599805 4.013610 2.849699 0.000000 25 H 6.597426 7.025977 6.267142 3.503964 0.000000 26 H 6.223491 6.461992 5.484193 3.460473 2.458453 27 H 5.799866 7.073901 7.129153 5.335593 3.785537 28 H 3.694932 5.099050 5.659098 4.709992 4.861910 29 H 2.697186 2.615423 3.519004 3.097044 5.501697 30 H 4.633196 5.283868 5.203256 2.728156 2.425867 26 27 28 29 30 26 H 0.000000 27 H 3.088442 0.000000 28 H 3.841764 2.377369 0.000000 29 H 5.878824 6.363706 4.982519 0.000000 30 H 3.727595 4.146505 4.133712 3.319820 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): 1.7508100 0.6361085 0.5718536 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 414.2852537861 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\TS IRC.chk" B after Tr= -0.000055 0.000356 -0.000064 Rot= 1.000000 -0.000066 0.000033 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) = 0.702382088072E-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=8.77D-03 Max=9.92D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.28D-03 Max=2.45D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.16D-04 Max=4.26D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.44D-05 Max=1.21D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.41D-05 Max=2.01D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.18D-06 Max=2.82D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=3.99D-07 Max=4.18D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 66 RMS=7.74D-08 Max=6.57D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 2 RMS=1.20D-08 Max=1.08D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.72D-09 Max=1.26D-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 -0.001240866 0.000862058 -0.000433227 2 6 -0.000437093 -0.000899700 0.000831864 3 6 0.000119304 -0.001206151 0.000507028 4 6 0.000819630 -0.000786454 0.000485697 5 6 0.000615374 0.000691603 0.000176828 6 6 -0.001090271 0.000958826 -0.000437540 7 1 -0.000002724 0.000191100 -0.000077437 8 1 0.000062202 -0.000123071 0.000051180 9 1 0.000103793 0.000055599 0.000031972 10 1 -0.000106779 0.000169712 -0.000098936 11 6 0.002044063 -0.000475696 -0.000720687 12 6 0.000138030 0.000117670 -0.000136886 13 6 -0.001176480 0.001165918 0.000623114 14 6 -0.000875349 -0.000025773 -0.000246123 15 6 0.000030995 -0.000888269 -0.000050894 16 6 0.001149846 -0.000111877 -0.000477881 17 1 0.000280920 0.000057893 -0.000083162 18 1 -0.000043322 -0.000105623 -0.000038993 19 1 -0.000280311 0.000092947 0.000071320 20 1 -0.000122921 -0.000009282 -0.000098588 21 1 -0.000046549 -0.000022611 -0.000006945 22 1 -0.000044885 0.000246005 0.000140753 23 1 0.000031094 0.000088873 0.000004067 24 1 0.000221007 -0.000176374 -0.000088444 25 1 -0.000262938 0.000098143 -0.000084406 26 1 -0.000173168 0.000013459 -0.000019087 27 1 0.000096454 0.000141558 0.000024618 28 1 0.000150458 -0.000072894 0.000059196 29 1 0.000094176 0.000081903 -0.000050959 30 1 -0.000053691 -0.000129494 0.000142558 ------------------------------------------------------------------- Cartesian Forces: Max 0.002044063 RMS 0.000501788 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 = 0.000000006 at pt 16 Maximum DWI gradient std dev = 0.005986074 at pt 36 Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17539 NET REACTION COORDINATE UP TO THIS POINT = 6.66404 # 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 -2.622306 -1.134613 -0.356608 2 6 0 -1.235587 -0.870991 -0.848793 3 6 0 -0.519956 0.229857 -0.523269 4 6 0 -1.120298 1.394984 0.217509 5 6 0 -2.620889 1.218860 0.511967 6 6 0 -2.959622 -0.239991 0.845576 7 1 0 -3.350916 -0.967685 -1.176626 8 1 0 -0.567568 1.536995 1.168998 9 1 0 -2.919655 1.881608 1.343782 10 1 0 -4.025651 -0.339400 1.114533 11 6 0 1.663878 -1.629841 0.392360 12 6 0 2.275819 -0.471990 1.278035 13 6 0 2.799246 0.782281 0.509399 14 6 0 1.863264 1.352899 -0.626019 15 6 0 0.895381 0.233410 -0.875949 16 6 0 1.606771 -0.948107 -0.932385 17 1 0 2.306662 -2.522151 0.392849 18 1 0 1.490858 -0.143453 1.982265 19 1 0 2.998300 1.581111 1.242369 20 1 0 1.361364 2.275246 -0.295144 21 1 0 2.466359 1.621201 -1.509611 22 1 0 3.769462 0.524528 0.046909 23 1 0 3.103408 -0.882902 1.878107 24 1 0 0.685742 -1.935418 0.799307 25 1 0 -2.722461 -2.202215 -0.075205 26 1 0 -2.381419 -0.567891 1.730572 27 1 0 -3.211651 1.540828 -0.367606 28 1 0 -0.967320 2.322514 -0.370274 29 1 0 2.466871 -1.069115 -1.580816 30 1 0 -0.808389 -1.662633 -1.464316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494902 0.000000 3 C 2.511858 1.352760 0.000000 4 C 2.997415 2.506977 1.505551 0.000000 5 C 2.508637 2.852754 2.542392 1.539317 0.000000 6 C 1.536026 2.498268 2.836629 2.539827 1.534366 7 H 1.109579 2.142765 3.142502 3.535742 2.857492 8 H 3.699583 3.211874 2.138842 1.109509 2.179226 9 H 3.475245 3.901317 3.460161 2.177838 1.104723 10 H 2.183116 3.452780 3.911054 3.500545 2.182800 11 C 4.379221 3.243949 3.010976 4.114823 5.146710 12 C 5.206031 4.124630 3.399065 4.017949 5.236753 13 C 5.815297 4.567042 3.519755 3.977867 5.437689 14 C 5.136208 3.820758 2.636573 3.100798 4.628239 15 C 3.809898 2.400305 1.458620 2.570577 3.906606 16 C 4.272165 2.844632 2.465348 3.774816 4.965381 17 H 5.175101 4.100674 4.050011 5.207566 6.187900 18 H 4.834341 3.997212 3.234259 3.507034 4.574291 19 H 6.443842 5.320861 4.161909 4.248274 5.678027 20 H 5.244096 4.116975 2.788372 2.682596 4.198299 21 H 5.900715 4.511331 3.439009 3.987258 5.488965 22 H 6.615911 5.272596 4.337170 4.969562 6.444762 23 H 6.151514 5.124744 4.487049 5.077996 6.249106 24 H 3.594525 2.746041 2.809150 3.832994 4.578846 25 H 1.108599 2.140418 3.311610 3.948727 3.472584 26 H 2.176126 2.838649 3.030057 2.780767 2.175965 27 H 2.739605 3.154876 2.998016 2.176554 1.107389 28 H 3.832870 3.240282 2.145404 1.108695 2.175015 29 H 5.234758 3.779326 3.424451 4.708878 5.958176 30 H 2.190004 1.089983 2.133139 3.503547 3.936223 6 7 8 9 10 6 C 0.000000 7 H 2.184479 0.000000 8 H 2.997366 4.418417 0.000000 9 H 2.179676 3.828434 2.383615 0.000000 10 H 1.103919 2.469700 3.934738 2.491718 0.000000 11 C 4.849107 5.296067 3.951122 5.851858 5.878563 12 C 5.258392 6.158833 3.483211 5.704094 6.304985 13 C 5.858550 6.612832 3.512848 5.883072 6.942879 14 C 5.288016 5.733755 3.027362 5.199611 6.369671 15 C 4.248388 4.423129 2.832201 4.711503 5.339164 16 C 4.951214 4.963739 3.913987 5.803168 6.023667 17 H 5.757340 6.073533 5.033913 6.900127 6.736721 18 H 4.594361 5.839583 2.778925 4.895013 5.587775 19 H 6.242651 7.256751 3.566895 5.926447 7.282897 20 H 5.128213 5.787849 2.531700 4.600886 6.151706 21 H 6.200984 6.376041 4.048055 6.100722 7.271607 22 H 6.819306 7.377230 4.592821 6.947505 7.915174 23 H 6.183833 7.141211 4.453628 6.648707 7.190405 24 H 4.020608 4.597328 3.710136 5.278733 4.984361 25 H 2.180460 1.769788 4.491470 4.327819 2.565902 26 H 1.106823 3.090560 2.834779 2.537587 1.770652 27 H 2.169480 2.639422 3.058160 1.769248 2.528753 28 H 3.466120 4.142118 1.773754 2.635147 4.317850 29 H 6.001803 5.832693 4.853978 6.802550 7.067547 30 H 3.462270 2.651445 4.150899 4.990441 4.330378 11 12 13 14 15 11 C 0.000000 12 C 1.580984 0.000000 13 C 2.668537 1.561401 0.000000 14 C 3.158099 2.669428 1.578239 0.000000 15 C 2.381364 2.653836 2.417674 1.500839 0.000000 16 C 1.490963 2.358022 2.548525 2.335440 1.380306 17 H 1.099723 2.233308 3.342977 4.031217 3.345845 18 H 2.183365 1.104554 2.176740 3.029999 2.943807 19 H 3.579582 2.176804 1.102269 2.198013 3.275032 20 H 3.976666 3.295213 2.223452 1.100956 2.173377 21 H 3.851070 3.491235 2.211560 1.102925 2.189855 22 H 3.032182 2.177083 1.105284 2.184633 3.032616 23 H 2.199457 1.101744 2.176859 3.578745 3.702210 24 H 1.102603 2.213402 3.454972 3.772418 2.748498 25 H 4.448168 5.459646 6.303826 5.828473 4.434212 26 H 4.391238 4.680155 5.491222 5.221139 4.263033 27 H 5.865276 6.072223 6.121716 5.084963 4.339984 28 H 4.808942 4.587389 4.163312 3.002959 2.844243 29 H 2.202870 2.926788 2.811963 2.672476 2.159395 30 H 3.091994 4.295400 4.784160 4.115083 2.616102 16 17 18 19 20 16 C 0.000000 17 H 2.173409 0.000000 18 H 3.025902 2.974893 0.000000 19 H 3.614257 4.246977 2.407061 0.000000 20 H 3.294891 4.937807 3.324675 2.350602 0.000000 21 H 2.770095 4.562042 4.032220 2.803206 1.767404 22 H 2.793726 3.397310 3.063304 1.772057 2.996824 23 H 3.184814 2.351156 1.777063 2.546875 4.210895 24 H 2.195867 1.771114 2.293194 4.232045 4.402724 25 H 4.588006 5.060979 5.120912 6.984029 6.064128 26 H 4.810568 5.252308 3.903592 5.813599 5.118142 27 H 5.452611 6.894771 5.520171 6.415382 4.632179 28 H 4.199867 5.896788 4.202152 4.344703 2.330375 29 H 1.083917 2.456081 3.808542 3.908515 3.749646 30 H 2.574198 3.727113 4.412864 5.686730 4.645609 21 22 23 24 25 21 H 0.000000 22 H 2.307276 0.000000 23 H 4.260633 2.403700 0.000000 24 H 4.599047 4.015814 2.848984 0.000000 25 H 6.603021 7.042379 6.284646 3.528710 0.000000 26 H 6.228311 6.470042 5.495847 3.484948 2.459300 27 H 5.792273 7.066868 7.127248 5.351228 3.786182 28 H 3.685116 5.083690 5.648075 4.714925 4.862177 29 H 2.691258 2.624105 3.521931 3.096431 5.520865 30 H 4.637844 5.293788 5.204030 2.725954 2.425789 26 27 28 29 30 26 H 0.000000 27 H 3.088419 0.000000 28 H 3.842874 2.376564 0.000000 29 H 5.892574 6.366261 4.976166 0.000000 30 H 3.725613 4.152181 4.135648 3.330640 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): 1.7508222 0.6356894 0.5713189 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 414.2387492114 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\TS IRC.chk" B after Tr= -0.000053 0.000352 -0.000068 Rot= 1.000000 -0.000066 0.000034 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) = 0.699636204510E-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=8.77D-03 Max=9.91D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.28D-03 Max=2.44D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.16D-04 Max=4.25D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.45D-05 Max=1.21D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.41D-05 Max=2.00D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.18D-06 Max=2.78D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=3.98D-07 Max=4.28D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 66 RMS=7.73D-08 Max=6.51D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 2 RMS=1.19D-08 Max=1.05D-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 -0.001149771 0.000808317 -0.000398654 2 6 -0.000413564 -0.000840073 0.000792838 3 6 0.000114649 -0.001134493 0.000497420 4 6 0.000774045 -0.000753296 0.000496444 5 6 0.000575960 0.000654696 0.000145280 6 6 -0.001050421 0.000922841 -0.000431633 7 1 0.000000509 0.000174969 -0.000072298 8 1 0.000055656 -0.000120640 0.000052992 9 1 0.000094779 0.000053322 0.000026708 10 1 -0.000102019 0.000162703 -0.000098673 11 6 0.001952047 -0.000443059 -0.000686434 12 6 0.000134731 0.000109104 -0.000136420 13 6 -0.001124213 0.001096512 0.000584881 14 6 -0.000821298 -0.000035588 -0.000245365 15 6 0.000025812 -0.000840130 -0.000040910 16 6 0.001072799 -0.000105257 -0.000454842 17 1 0.000267333 0.000058426 -0.000079990 18 1 -0.000039584 -0.000101161 -0.000038476 19 1 -0.000268140 0.000084675 0.000065424 20 1 -0.000114453 -0.000009331 -0.000096069 21 1 -0.000042925 -0.000024246 -0.000007556 22 1 -0.000045816 0.000234016 0.000134800 23 1 0.000028929 0.000084590 0.000003447 24 1 0.000213859 -0.000167265 -0.000083679 25 1 -0.000243121 0.000093948 -0.000076882 26 1 -0.000169246 0.000015941 -0.000018098 27 1 0.000094670 0.000132601 0.000019480 28 1 0.000145023 -0.000069114 0.000062736 29 1 0.000085729 0.000077101 -0.000049932 30 1 -0.000051959 -0.000120107 0.000133461 ------------------------------------------------------------------- Cartesian Forces: Max 0.001952047 RMS 0.000475670 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 = 0.000000005 at pt 16 Maximum DWI gradient std dev = 0.006298927 at pt 36 Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17539 NET REACTION COORDINATE UP TO THIS POINT = 6.83943 # 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 -2.628092 -1.130492 -0.358547 2 6 0 -1.237589 -0.875177 -0.844776 3 6 0 -0.519371 0.224117 -0.520699 4 6 0 -1.116345 1.391133 0.220128 5 6 0 -2.617990 1.222210 0.512645 6 6 0 -2.964993 -0.235297 0.843328 7 1 0 -3.351680 -0.957075 -1.181748 8 1 0 -0.564134 1.529594 1.172510 9 1 0 -2.914095 1.885038 1.345396 10 1 0 -4.032444 -0.329639 1.108531 11 6 0 1.673818 -1.632050 0.388848 12 6 0 2.276525 -0.471454 1.277322 13 6 0 2.793461 0.787802 0.512334 14 6 0 1.859101 1.352699 -0.627320 15 6 0 0.895446 0.229191 -0.876151 16 6 0 1.612177 -0.948675 -0.934721 17 1 0 2.323449 -2.519431 0.387924 18 1 0 1.487909 -0.149328 1.980473 19 1 0 2.982320 1.587346 1.247251 20 1 0 1.354336 2.275021 -0.300920 21 1 0 2.463855 1.619658 -1.510209 22 1 0 3.767980 0.538293 0.054459 23 1 0 3.105524 -0.877919 1.878489 24 1 0 0.697801 -1.945849 0.794610 25 1 0 -2.737156 -2.197717 -0.079317 26 1 0 -2.391485 -0.567093 1.729930 27 1 0 -3.206145 1.548988 -0.366903 28 1 0 -0.958419 2.318641 -0.366446 29 1 0 2.472294 -1.064543 -1.584131 30 1 0 -0.811250 -1.670085 -1.456568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495027 0.000000 3 C 2.511566 1.352519 0.000000 4 C 2.996471 2.506966 1.505699 0.000000 5 C 2.508841 2.854317 2.543264 1.539168 0.000000 6 C 1.536027 2.498613 2.837728 2.539912 1.534304 7 H 1.109645 2.142344 3.139136 3.532146 2.856317 8 H 3.698664 3.210281 2.138511 1.109568 2.179044 9 H 3.475434 3.902091 3.460589 2.177631 1.104760 10 H 2.183092 3.453149 3.911870 3.500564 2.182658 11 C 4.395064 3.251304 3.013753 4.117415 5.155748 12 C 5.212069 4.124959 3.396134 4.012288 5.235408 13 C 5.816488 4.566904 3.515644 3.966860 5.428859 14 C 5.135502 3.821021 2.634804 3.094014 4.621784 15 C 3.812083 2.402176 1.458793 2.568899 3.906287 16 C 4.283097 2.852132 2.467863 3.775343 4.970103 17 H 5.196550 4.111462 4.053921 5.210840 6.199456 18 H 4.834787 3.992146 3.228699 3.500568 4.571000 19 H 6.437542 5.314906 4.152816 4.229957 5.660074 20 H 5.240284 4.115531 2.786627 2.675260 4.189233 21 H 5.900642 4.513057 3.438939 3.982979 5.484072 22 H 6.623078 5.278470 4.337152 4.960989 6.438811 23 H 6.159747 5.126287 4.484467 5.071779 6.247775 24 H 3.613328 2.753118 2.814302 3.841433 4.594624 25 H 1.108527 2.140967 3.313407 3.949245 3.472825 26 H 2.176037 2.838222 3.032516 2.782109 2.175934 27 H 2.741137 3.159138 2.999616 2.176416 1.107391 28 H 3.832022 3.241482 2.145597 1.108729 2.174659 29 H 5.245984 3.787576 3.426600 4.707868 5.961266 30 H 2.190371 1.089924 2.132849 3.503633 3.937954 6 7 8 9 10 6 C 0.000000 7 H 2.184359 0.000000 8 H 2.997887 4.415480 0.000000 9 H 2.179560 3.828256 2.382970 0.000000 10 H 1.103940 2.470323 3.935735 2.492309 0.000000 11 C 4.865803 5.308295 3.952030 5.859508 5.897088 12 C 5.264754 6.161131 3.476279 5.700897 6.312819 13 C 5.857994 6.608878 3.501362 5.871467 6.942414 14 C 5.287383 5.726664 3.023697 5.192147 6.368182 15 C 4.251511 4.420260 2.831684 4.710595 5.341850 16 C 4.961941 4.970007 3.913894 5.806549 6.034885 17 H 5.778606 6.091955 5.034711 6.909991 6.761053 18 H 4.596610 5.837270 2.771726 4.890768 5.591699 19 H 6.233435 7.245251 3.547711 5.904741 7.273306 20 H 5.125194 5.776581 2.531242 4.591509 6.147212 21 H 6.200999 6.369292 4.046456 6.094855 7.270451 22 H 6.823026 7.379288 4.582568 6.937606 7.919027 23 H 6.191583 7.146104 4.445325 6.644843 7.200281 24 H 4.042824 4.613237 3.716718 5.293851 5.008583 25 H 2.180430 1.769798 4.492431 4.327817 2.564853 26 H 1.106826 3.090619 2.836551 2.536520 1.770669 27 H 2.169444 2.639224 3.057841 1.769235 2.527630 28 H 3.465905 4.137962 1.773821 2.634974 4.317242 29 H 6.012013 5.838847 4.852680 6.804068 7.078286 30 H 3.462189 2.652866 4.148621 4.991178 4.330430 11 12 13 14 15 11 C 0.000000 12 C 1.581020 0.000000 13 C 2.669182 1.561459 0.000000 14 C 3.158426 2.670100 1.578274 0.000000 15 C 2.381239 2.652494 2.417105 1.500939 0.000000 16 C 1.490851 2.358439 2.550442 2.334907 1.380037 17 H 1.099758 2.233258 3.342780 4.029855 3.345444 18 H 2.183184 1.104581 2.176720 3.032235 2.941868 19 H 3.579600 2.176627 1.102289 2.197884 3.272378 20 H 3.980333 3.299152 2.223574 1.100909 2.174141 21 H 3.847620 3.489723 2.211629 1.102945 2.189825 22 H 3.034422 2.177022 1.105257 2.184468 3.035297 23 H 2.199438 1.101751 2.176784 3.578869 3.701104 24 H 1.102598 2.213419 3.456056 3.775039 2.749782 25 H 4.471672 5.473340 6.312773 5.833638 4.440790 26 H 4.411272 4.690875 5.495630 5.225868 4.269618 27 H 5.874028 6.070035 6.111280 5.075733 4.338693 28 H 4.806984 4.577276 4.146363 2.989902 2.839439 29 H 2.202788 2.928821 2.815936 2.671059 2.159035 30 H 3.095572 4.294790 4.786620 4.117724 2.618577 16 17 18 19 20 16 C 0.000000 17 H 2.173148 0.000000 18 H 3.025352 2.975185 0.000000 19 H 3.615203 4.247136 2.405601 0.000000 20 H 3.295512 4.939681 3.331676 2.349481 0.000000 21 H 2.766383 4.555731 4.033192 2.805964 1.767175 22 H 2.799471 3.398168 3.062855 1.772153 2.994694 23 H 3.185788 2.351167 1.777055 2.547777 4.213966 24 H 2.195683 1.771192 2.293039 4.231711 4.409871 25 H 4.605271 5.092302 5.127358 6.985620 6.065871 26 H 4.824446 5.276666 3.909859 5.809678 5.121829 27 H 5.456828 6.906389 5.516212 6.395628 4.618384 28 H 4.195980 5.894630 4.193259 4.320675 2.314094 29 H 1.083955 2.455169 3.809597 3.912718 3.748219 30 H 2.581812 3.734953 4.405914 5.684423 4.646412 21 22 23 24 25 21 H 0.000000 22 H 2.306139 0.000000 23 H 4.258274 2.402413 0.000000 24 H 4.598258 4.018058 2.848228 0.000000 25 H 6.608352 7.058360 6.301729 3.553324 0.000000 26 H 6.233354 6.478278 5.507794 3.509911 2.460040 27 H 5.784552 7.059566 7.125225 5.366917 3.786879 28 H 3.675421 5.068101 5.636786 4.719850 4.862492 29 H 2.685232 2.633033 3.524988 3.095792 5.539577 30 H 4.642370 5.303724 5.204926 2.724166 2.425763 26 27 28 29 30 26 H 0.000000 27 H 3.088394 0.000000 28 H 3.843947 2.375845 0.000000 29 H 5.906504 6.368427 4.969756 0.000000 30 H 3.723909 4.157563 4.137627 3.341349 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): 1.7508750 0.6352704 0.5707809 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 414.1926501767 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\TS IRC.chk" B after Tr= -0.000052 0.000348 -0.000072 Rot= 1.000000 -0.000065 0.000035 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) = 0.697035458110E-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=8.77D-03 Max=9.91D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.28D-03 Max=2.44D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.15D-04 Max=4.24D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.47D-05 Max=1.21D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.41D-05 Max=2.00D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.17D-06 Max=2.74D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=3.98D-07 Max=4.37D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 64 RMS=7.73D-08 Max=6.46D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 2 RMS=1.19D-08 Max=1.03D-07 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 -0.001061746 0.000754387 -0.000364557 2 6 -0.000390323 -0.000781552 0.000753026 3 6 0.000109888 -0.001063911 0.000486294 4 6 0.000729660 -0.000720669 0.000506489 5 6 0.000537499 0.000618185 0.000114075 6 6 -0.001009602 0.000886332 -0.000424806 7 1 0.000003243 0.000159201 -0.000067245 8 1 0.000049209 -0.000118327 0.000054632 9 1 0.000085947 0.000051193 0.000021475 10 1 -0.000097106 0.000155652 -0.000098105 11 6 0.001857346 -0.000410464 -0.000651631 12 6 0.000132423 0.000100766 -0.000135724 13 6 -0.001070602 0.001028316 0.000546708 14 6 -0.000768374 -0.000043787 -0.000243155 15 6 0.000021036 -0.000792105 -0.000032111 16 6 0.000997455 -0.000098735 -0.000431582 17 1 0.000253295 0.000058632 -0.000076646 18 1 -0.000035677 -0.000096617 -0.000037701 19 1 -0.000255675 0.000076620 0.000059592 20 1 -0.000106308 -0.000009399 -0.000093185 21 1 -0.000039482 -0.000025439 -0.000008000 22 1 -0.000046574 0.000222032 0.000128667 23 1 0.000027011 0.000080201 0.000002629 24 1 0.000206212 -0.000157839 -0.000078909 25 1 -0.000223853 0.000089462 -0.000069442 26 1 -0.000165007 0.000018316 -0.000017209 27 1 0.000092859 0.000123642 0.000014412 28 1 0.000139721 -0.000065441 0.000066308 29 1 0.000077642 0.000072290 -0.000048686 30 1 -0.000050116 -0.000110940 0.000124387 ------------------------------------------------------------------- Cartesian Forces: Max 0.001857346 RMS 0.000449716 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 = 0.000000005 at pt 16 Maximum DWI gradient std dev = 0.006646945 at pt 36 Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17539 NET REACTION COORDINATE UP TO THIS POINT = 7.01482 # 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 -2.633741 -1.126431 -0.360415 2 6 0 -1.239583 -0.879291 -0.840746 3 6 0 -0.518777 0.218426 -0.518044 4 6 0 -1.112401 1.387234 0.222952 5 6 0 -2.615133 1.225558 0.513192 6 6 0 -2.970452 -0.230532 0.840988 7 1 0 -3.352279 -0.946869 -1.186805 8 1 0 -0.560899 1.521905 1.176355 9 1 0 -2.908782 1.888523 1.346752 10 1 0 -4.039340 -0.319770 1.102233 11 6 0 1.683812 -1.634209 0.385324 12 6 0 2.277261 -0.470931 1.276572 13 6 0 2.787637 0.793274 0.515231 14 6 0 1.854981 1.352447 -0.628681 15 6 0 0.895491 0.224989 -0.876319 16 6 0 1.617489 -0.949240 -0.937068 17 1 0 2.340308 -2.516566 0.382936 18 1 0 1.485041 -0.155251 1.978638 19 1 0 2.966221 1.593447 1.252058 20 1 0 1.347424 2.274782 -0.306836 21 1 0 2.461425 1.617962 -1.510872 22 1 0 3.766398 0.552084 0.062038 23 1 0 3.107651 -0.872933 1.878835 24 1 0 0.710029 -1.956280 0.789957 25 1 0 -2.751467 -2.193190 -0.083204 26 1 0 -2.401843 -0.566108 1.729324 27 1 0 -3.200440 1.557049 -0.366494 28 1 0 -0.949334 2.314806 -0.362177 29 1 0 2.477513 -1.060016 -1.587551 30 1 0 -0.814165 -1.677365 -1.448945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495150 0.000000 3 C 2.511287 1.352287 0.000000 4 C 2.995547 2.506943 1.505847 0.000000 5 C 2.509061 2.855814 2.544104 1.539019 0.000000 6 C 1.536027 2.499005 2.838880 2.539978 1.534243 7 H 1.109711 2.141917 3.135903 3.528810 2.855313 8 H 3.697570 3.208591 2.138182 1.109626 2.178872 9 H 3.475631 3.902841 3.461041 2.177430 1.104796 10 H 2.183060 3.453530 3.912712 3.500567 2.182515 11 C 4.410809 3.258740 3.016576 4.119987 5.164837 12 C 5.217984 4.125287 3.393183 4.006583 5.234152 13 C 5.817505 4.566689 3.511478 3.955820 5.420036 14 C 5.134728 3.821249 2.633053 3.087369 4.615397 15 C 3.814180 2.404004 1.458958 2.567263 3.905938 16 C 4.293820 2.859551 2.470356 3.775852 4.974745 17 H 5.217875 4.122340 4.057871 5.214063 6.211027 18 H 4.835156 3.987072 3.223096 3.494052 4.567887 19 H 6.430971 5.308771 4.143568 4.211501 5.642054 20 H 5.236487 4.114103 2.784944 2.668175 4.180331 21 H 5.900505 4.514731 3.438896 3.978896 5.479256 22 H 6.630057 5.284287 4.337112 4.952378 6.432809 23 H 6.167827 5.127826 4.481860 5.065485 6.246511 24 H 3.632190 2.760450 2.819606 3.849913 4.610574 25 H 1.108458 2.141494 3.315100 3.949646 3.473055 26 H 2.175948 2.837991 3.035144 2.783408 2.175900 27 H 2.742672 3.163167 3.001032 2.176279 1.107393 28 H 3.831363 3.242765 2.145805 1.108764 2.174308 29 H 5.256919 3.795679 3.428705 4.706850 5.964227 30 H 2.190726 1.089866 2.132570 3.503705 3.939597 6 7 8 9 10 6 C 0.000000 7 H 2.184234 0.000000 8 H 2.998242 4.412615 0.000000 9 H 2.179448 3.828191 2.382435 0.000000 10 H 1.103963 2.470830 3.936599 2.492891 0.000000 11 C 4.882633 5.320361 3.952912 5.867359 5.915757 12 C 5.271245 6.163316 3.469379 5.697981 6.320814 13 C 5.857464 6.604815 3.490083 5.860050 6.941977 14 C 5.286828 5.719607 3.020488 5.184896 6.366741 15 C 4.254663 4.417374 2.831349 4.709764 5.344528 16 C 4.972648 4.976040 3.913884 5.809979 6.046048 17 H 5.799994 6.110121 5.035451 6.920021 6.785515 18 H 4.599058 5.834926 2.764486 4.886919 5.595886 19 H 6.224144 7.233581 3.528658 5.883170 7.263658 20 H 5.122319 5.765465 2.531477 4.582449 6.142833 21 H 6.201085 6.362587 4.045350 6.089198 7.269323 22 H 6.826741 7.381194 4.572499 6.927812 7.922857 23 H 6.199446 7.150826 4.437002 6.641251 7.210310 24 H 4.065310 4.629130 3.723216 5.309267 5.033109 25 H 2.180393 1.769810 4.492996 4.327806 2.563899 26 H 1.106828 3.090650 2.838072 2.535461 1.770684 27 H 2.169413 2.639236 3.057581 1.769224 2.526531 28 H 3.465728 4.134328 1.773882 2.634690 4.316668 29 H 6.022140 5.844645 4.851540 6.805600 7.088884 30 H 3.462180 2.654122 4.146285 4.991883 4.330511 11 12 13 14 15 11 C 0.000000 12 C 1.581051 0.000000 13 C 2.669827 1.561517 0.000000 14 C 3.158737 2.670771 1.578308 0.000000 15 C 2.381136 2.651139 2.416522 1.501035 0.000000 16 C 1.490739 2.358873 2.552405 2.334366 1.379777 17 H 1.099794 2.233201 3.342551 4.028421 3.345048 18 H 2.182997 1.104610 2.176698 3.034489 2.939887 19 H 3.579604 2.176447 1.102308 2.197753 3.269647 20 H 3.984024 3.303137 2.223707 1.100864 2.174904 21 H 3.844067 3.488156 2.211701 1.102965 2.189790 22 H 3.036701 2.176965 1.105228 2.184305 3.038028 23 H 2.199416 1.101759 2.176710 3.578985 3.699994 24 H 1.102593 2.213431 3.457163 3.777714 2.751146 25 H 4.494851 5.486646 6.321295 5.838531 4.447125 26 H 4.431676 4.701921 5.500240 5.230831 4.276403 27 H 5.882625 6.067750 6.100644 5.066348 4.337160 28 H 4.804886 4.566919 4.129147 2.976800 2.834617 29 H 2.202702 2.930926 2.820027 2.669635 2.158676 30 H 3.099403 4.294281 4.789052 4.120307 2.621025 16 17 18 19 20 16 C 0.000000 17 H 2.172876 0.000000 18 H 3.024781 2.975493 0.000000 19 H 3.616159 4.247276 2.404113 0.000000 20 H 3.296125 4.941520 3.338771 2.348376 0.000000 21 H 2.762608 4.549231 4.034141 2.808773 1.766950 22 H 2.805351 3.399018 3.062395 1.772249 2.992522 23 H 3.186803 2.351183 1.777045 2.548702 4.217068 24 H 2.195502 1.771270 2.292883 4.231371 4.417138 25 H 4.622151 5.123284 5.133459 6.986666 6.067429 26 H 4.838540 5.301419 3.916482 5.805822 5.125779 27 H 5.460722 6.917794 5.512291 6.375637 4.604538 28 H 4.192025 5.892291 4.184111 4.296241 2.297773 29 H 1.083993 2.454218 3.810683 3.917025 3.746760 30 H 2.589426 3.743094 4.399035 5.681985 4.647187 21 22 23 24 25 21 H 0.000000 22 H 2.305016 0.000000 23 H 4.255852 2.401118 0.000000 24 H 4.597434 4.020341 2.847435 0.000000 25 H 6.613422 7.073909 6.318381 3.577778 0.000000 26 H 6.238622 6.486708 5.520055 3.535355 2.460669 27 H 5.776680 7.051980 7.123084 5.382623 3.787627 28 H 3.665838 5.052254 5.625206 4.724730 4.862873 29 H 2.679123 2.642202 3.528159 3.095130 5.557822 30 H 4.646773 5.313668 5.205946 2.722801 2.425791 26 27 28 29 30 26 H 0.000000 27 H 3.088367 0.000000 28 H 3.844974 2.375225 0.000000 29 H 5.920618 6.370178 4.963290 0.000000 30 H 3.722500 4.162624 4.139657 3.351937 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): 1.7509718 0.6348515 0.5702398 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 414.1470062148 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\TS IRC.chk" B after Tr= -0.000051 0.000343 -0.000075 Rot= 1.000000 -0.000064 0.000036 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) = 0.694578833564E-01 A.U. after 12 cycles NFock= 11 Conv=0.73D-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=8.77D-03 Max=9.90D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.28D-03 Max=2.43D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.15D-04 Max=4.23D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.48D-05 Max=1.21D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.40D-05 Max=1.99D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.16D-06 Max=2.70D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=3.98D-07 Max=4.47D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 63 RMS=7.72D-08 Max=6.41D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 2 RMS=1.18D-08 Max=1.00D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.69D-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 -0.000976865 0.000700483 -0.000331060 2 6 -0.000367383 -0.000724221 0.000712511 3 6 0.000105030 -0.000994504 0.000473762 4 6 0.000686453 -0.000688559 0.000515719 5 6 0.000500066 0.000582131 0.000083335 6 6 -0.000967881 0.000849333 -0.000417115 7 1 0.000005494 0.000143833 -0.000062286 8 1 0.000042858 -0.000116108 0.000056061 9 1 0.000077326 0.000049205 0.000016291 10 1 -0.000092045 0.000148567 -0.000097239 11 6 0.001760304 -0.000378102 -0.000616350 12 6 0.000131065 0.000092725 -0.000134785 13 6 -0.001015744 0.000961422 0.000508637 14 6 -0.000716716 -0.000050403 -0.000239523 15 6 0.000016636 -0.000744296 -0.000024375 16 6 0.000923871 -0.000092346 -0.000408132 17 1 0.000238875 0.000058501 -0.000073146 18 1 -0.000031630 -0.000091987 -0.000036678 19 1 -0.000242933 0.000068801 0.000053838 20 1 -0.000098494 -0.000009478 -0.000089942 21 1 -0.000036236 -0.000026200 -0.000008292 22 1 -0.000047154 0.000210063 0.000122358 23 1 0.000025338 0.000075733 0.000001635 24 1 0.000198088 -0.000148151 -0.000074137 25 1 -0.000205167 0.000084712 -0.000062113 26 1 -0.000160460 0.000020573 -0.000016431 27 1 0.000091022 0.000114703 0.000009447 28 1 0.000134530 -0.000061908 0.000069890 29 1 0.000069916 0.000067485 -0.000047233 30 1 -0.000048167 -0.000102007 0.000115352 ------------------------------------------------------------------- Cartesian Forces: Max 0.001760304 RMS 0.000423974 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 = 0.000000004 at pt 23 Maximum DWI gradient std dev = 0.007036469 at pt 71 Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17539 NET REACTION COORDINATE UP TO THIS POINT = 7.19021 # 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 -2.639252 -1.122439 -0.362208 2 6 0 -1.241568 -0.883331 -0.836708 3 6 0 -0.518175 0.212788 -0.515302 4 6 0 -1.108463 1.383279 0.226002 5 6 0 -2.612317 1.228904 0.513594 6 6 0 -2.976000 -0.225693 0.838550 7 1 0 -3.352723 -0.937095 -1.191793 8 1 0 -0.557877 1.513894 1.180565 9 1 0 -2.903733 1.892076 1.347821 10 1 0 -4.046339 -0.309788 1.095626 11 6 0 1.693848 -1.636313 0.381791 12 6 0 2.278038 -0.470422 1.275784 13 6 0 2.781778 0.798695 0.518084 14 6 0 1.850904 1.352144 -0.630102 15 6 0 0.895513 0.220807 -0.876456 16 6 0 1.622704 -0.949801 -0.939423 17 1 0 2.357211 -2.513562 0.377889 18 1 0 1.482277 -0.161218 1.976772 19 1 0 2.950016 1.599412 1.256783 20 1 0 1.340622 2.274527 -0.312879 21 1 0 2.459065 1.616122 -1.511598 22 1 0 3.764714 0.565897 0.069636 23 1 0 3.109803 -0.867952 1.879129 24 1 0 0.722412 -1.966687 0.785355 25 1 0 -2.765380 -2.188649 -0.086845 26 1 0 -2.412502 -0.564926 1.728756 27 1 0 -3.194518 1.564996 -0.366410 28 1 0 -0.940041 2.311012 -0.357419 29 1 0 2.482526 -1.055540 -1.591074 30 1 0 -0.817135 -1.684462 -1.441465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495273 0.000000 3 C 2.511022 1.352064 0.000000 4 C 2.994649 2.506908 1.505994 0.000000 5 C 2.509296 2.857237 2.544906 1.538869 0.000000 6 C 1.536025 2.499446 2.840085 2.540020 1.534182 7 H 1.109777 2.141483 3.132815 3.525760 2.854488 8 H 3.696284 3.206791 2.137853 1.109683 2.178714 9 H 3.475837 3.903567 3.461519 2.177234 1.104832 10 H 2.183020 3.453926 3.913581 3.500548 2.182373 11 C 4.426438 3.266250 3.019437 4.122518 5.173964 12 C 5.223781 4.125621 3.390218 4.000830 5.232993 13 C 5.818353 4.566397 3.507259 3.944746 5.411225 14 C 5.133890 3.821442 2.631321 3.080866 4.609075 15 C 3.816192 2.405788 1.459113 2.565672 3.905557 16 C 4.304329 2.866884 2.472824 3.776341 4.979299 17 H 5.239047 4.133293 4.061850 5.217215 6.222594 18 H 4.835470 3.982016 3.217472 3.487493 4.564979 19 H 6.424135 5.302461 4.134170 4.192908 5.623980 20 H 5.232705 4.112683 2.783319 2.661340 4.171583 21 H 5.900309 4.516351 3.438882 3.975012 5.474509 22 H 6.636848 5.290046 4.337048 4.943725 6.426757 23 H 6.175758 5.129370 4.479233 5.059115 6.245330 24 H 3.651087 2.768026 2.825045 3.858400 4.626670 25 H 1.108394 2.141997 3.316685 3.949926 3.473273 26 H 2.175859 2.837969 3.037944 2.784652 2.175861 27 H 2.744201 3.166938 3.002239 2.176143 1.107394 28 H 3.830917 3.244143 2.146029 1.108798 2.173966 29 H 5.267560 3.803630 3.430765 4.705826 5.967054 30 H 2.191067 1.089810 2.132302 3.503762 3.941146 6 7 8 9 10 6 C 0.000000 7 H 2.184103 0.000000 8 H 2.998408 4.409829 0.000000 9 H 2.179340 3.828242 2.382023 0.000000 10 H 1.103986 2.471215 3.937308 2.493462 0.000000 11 C 4.899588 5.332256 3.953746 5.875414 5.934558 12 C 5.277877 6.165403 3.462512 5.695379 6.328982 13 C 5.856968 6.600662 3.479035 5.848844 6.941575 14 C 5.286351 5.712604 3.017765 5.177864 6.365346 15 C 4.257843 4.414486 2.831210 4.709014 5.347199 16 C 4.983332 4.981839 3.913959 5.813465 6.057152 17 H 5.821486 6.128010 5.036112 6.930220 6.810083 18 H 4.601733 5.832583 2.757204 4.883511 5.600365 19 H 6.214788 7.221766 3.509763 5.861767 7.253965 20 H 5.119581 5.754519 2.532437 4.573701 6.138560 21 H 6.201243 6.355948 4.044766 6.083751 7.268220 22 H 6.830452 7.382960 4.562637 6.918142 7.926666 23 H 6.207439 7.155389 4.428663 6.637971 7.220512 24 H 4.088049 4.644986 3.729581 5.324974 5.057922 25 H 2.180347 1.769822 4.493130 4.327784 2.563048 26 H 1.106831 3.090652 2.839302 2.534418 1.770699 27 H 2.169388 2.639459 3.057387 1.769216 2.525463 28 H 3.465594 4.131272 1.773934 2.634281 4.316135 29 H 6.032182 5.850092 4.850569 6.807152 7.099336 30 H 3.462250 2.655202 4.143879 4.992557 4.330625 11 12 13 14 15 11 C 0.000000 12 C 1.581077 0.000000 13 C 2.670474 1.561576 0.000000 14 C 3.159030 2.671440 1.578342 0.000000 15 C 2.381054 2.649775 2.415924 1.501128 0.000000 16 C 1.490626 2.359324 2.554411 2.333818 1.379527 17 H 1.099832 2.233138 3.342298 4.026919 3.344655 18 H 2.182803 1.104639 2.176673 3.036766 2.937881 19 H 3.579593 2.176264 1.102329 2.197618 3.266839 20 H 3.987731 3.307165 2.223850 1.100822 2.175662 21 H 3.840419 3.486536 2.211773 1.102986 2.189750 22 H 3.039023 2.176914 1.105199 2.184145 3.040804 23 H 2.199393 1.101766 2.176639 3.579091 3.698881 24 H 1.102588 2.213438 3.458289 3.780431 2.752582 25 H 4.517677 5.499557 6.329385 5.843151 4.453212 26 H 4.452448 4.713309 5.505064 5.236029 4.283394 27 H 5.891036 6.065360 6.089799 5.056789 4.335360 28 H 4.802622 4.556288 4.111635 2.963639 2.829773 29 H 2.202613 2.933096 2.824232 2.668212 2.158321 30 H 3.103485 4.293883 4.791458 4.122829 2.623442 16 17 18 19 20 16 C 0.000000 17 H 2.172593 0.000000 18 H 3.024199 2.975812 0.000000 19 H 3.617121 4.247402 2.402595 0.000000 20 H 3.296728 4.943319 3.345956 2.347290 0.000000 21 H 2.758777 4.542558 4.035069 2.811627 1.766731 22 H 2.811361 3.399875 3.061925 1.772344 2.990311 23 H 3.187852 2.351201 1.777033 2.549653 4.220199 24 H 2.195323 1.771347 2.292725 4.231020 4.424500 25 H 4.638632 5.153881 5.139220 6.987166 6.068795 26 H 4.852854 5.326555 3.923493 5.802044 5.129980 27 H 5.464263 6.928947 5.508423 6.355410 4.590619 28 H 4.187994 5.889742 4.174685 4.271366 2.281389 29 H 1.084031 2.453232 3.811802 3.921429 3.745273 30 H 2.597034 3.751524 4.392256 5.679418 4.647925 21 22 23 24 25 21 H 0.000000 22 H 2.303909 0.000000 23 H 4.253366 2.399812 0.000000 24 H 4.596573 4.022666 2.846612 0.000000 25 H 6.618234 7.089015 6.334593 3.602039 0.000000 26 H 6.244119 6.495339 5.532656 3.561267 2.461180 27 H 5.768627 7.044093 7.120824 5.398304 3.788425 28 H 3.656353 5.036122 5.613305 4.729523 4.863334 29 H 2.672947 2.651608 3.531427 3.094447 5.575585 30 H 4.651049 5.323616 5.207099 2.721871 2.425872 26 27 28 29 30 26 H 0.000000 27 H 3.088338 0.000000 28 H 3.845944 2.374718 0.000000 29 H 5.934919 6.371486 4.956767 0.000000 30 H 3.721405 4.167333 4.141747 3.362393 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): 1.7511160 0.6344325 0.5696957 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 414.1018726336 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\TS IRC.chk" B after Tr= -0.000049 0.000338 -0.000078 Rot= 1.000000 -0.000064 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) = 0.692265028297E-01 A.U. after 12 cycles NFock= 11 Conv=0.68D-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=8.77D-03 Max=9.90D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.28D-03 Max=2.42D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.14D-04 Max=4.22D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.49D-05 Max=1.21D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.40D-05 Max=1.99D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.15D-06 Max=2.67D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=3.98D-07 Max=4.56D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 63 RMS=7.71D-08 Max=6.35D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 2 RMS=1.18D-08 Max=9.79D-08 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.68D-09 Max=1.15D-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 -0.000895223 0.000646814 -0.000298290 2 6 -0.000344763 -0.000668171 0.000671395 3 6 0.000100074 -0.000926376 0.000459938 4 6 0.000644387 -0.000656957 0.000524004 5 6 0.000463736 0.000546588 0.000053205 6 6 -0.000925342 0.000811889 -0.000408601 7 1 0.000007290 0.000128911 -0.000057449 8 1 0.000036593 -0.000113955 0.000057237 9 1 0.000068951 0.000047343 0.000011177 10 1 -0.000086843 0.000141448 -0.000096084 11 6 0.001661291 -0.000346147 -0.000580672 12 6 0.000130611 0.000085047 -0.000133581 13 6 -0.000959742 0.000895919 0.000470710 14 6 -0.000666448 -0.000055478 -0.000234509 15 6 0.000012602 -0.000696801 -0.000017587 16 6 0.000852125 -0.000086113 -0.000384528 17 1 0.000224149 0.000058023 -0.000069506 18 1 -0.000027473 -0.000087270 -0.000035424 19 1 -0.000229926 0.000061239 0.000048174 20 1 -0.000091020 -0.000009564 -0.000086354 21 1 -0.000033200 -0.000026544 -0.000008446 22 1 -0.000047548 0.000198117 0.000115875 23 1 0.000023905 0.000071215 0.000000488 24 1 0.000189510 -0.000138262 -0.000069368 25 1 -0.000187094 0.000079741 -0.000054916 26 1 -0.000155620 0.000022704 -0.000015762 27 1 0.000089160 0.000105808 0.000004626 28 1 0.000129425 -0.000058549 0.000073457 29 1 0.000062554 0.000062701 -0.000045583 30 1 -0.000046121 -0.000093321 0.000106375 ------------------------------------------------------------------- Cartesian Forces: Max 0.001661291 RMS 0.000398494 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 = 0.000000004 at pt 23 Maximum DWI gradient std dev = 0.007470904 at pt 71 Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17539 NET REACTION COORDINATE UP TO THIS POINT = 7.36560 # 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 -2.644621 -1.118525 -0.363918 2 6 0 -1.243545 -0.887292 -0.832665 3 6 0 -0.517566 0.207204 -0.512472 4 6 0 -1.104527 1.379261 0.229296 5 6 0 -2.609545 1.232250 0.513838 6 6 0 -2.981641 -0.220775 0.836009 7 1 0 -3.353024 -0.927785 -1.196706 8 1 0 -0.555087 1.505519 1.185171 9 1 0 -2.898969 1.895712 1.348571 10 1 0 -4.053444 -0.299686 1.088696 11 6 0 1.703913 -1.638357 0.378253 12 6 0 2.278865 -0.469926 1.274953 13 6 0 2.775891 0.804064 0.520885 14 6 0 1.846870 1.351794 -0.631580 15 6 0 0.895514 0.216649 -0.876562 16 6 0 1.627815 -0.950360 -0.941785 17 1 0 2.374130 -2.510422 0.372790 18 1 0 1.479641 -0.167226 1.974887 19 1 0 2.933721 1.605236 1.261417 20 1 0 1.333924 2.274252 -0.319039 21 1 0 2.456769 1.614154 -1.512384 22 1 0 3.762931 0.579730 0.077237 23 1 0 3.111999 -0.862983 1.879353 24 1 0 0.734932 -1.977046 0.780813 25 1 0 -2.778874 -2.184107 -0.090214 26 1 0 -2.423471 -0.563530 1.728223 27 1 0 -3.188357 1.572815 -0.366684 28 1 0 -0.930511 2.307262 -0.352120 29 1 0 2.487327 -1.051124 -1.594695 30 1 0 -0.820158 -1.691365 -1.434144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495395 0.000000 3 C 2.510775 1.351848 0.000000 4 C 2.993782 2.506861 1.506141 0.000000 5 C 2.509547 2.858580 2.545664 1.538718 0.000000 6 C 1.536022 2.499939 2.841344 2.540034 1.534122 7 H 1.109843 2.141043 3.129889 3.523022 2.853852 8 H 3.694785 3.204868 2.137526 1.109740 2.178568 9 H 3.476052 3.904271 3.462026 2.177044 1.104866 10 H 2.182972 3.454337 3.914475 3.500506 2.182232 11 C 4.441936 3.273825 3.022326 4.124989 5.183115 12 C 5.229465 4.125970 3.387244 3.995026 5.231945 13 C 5.819036 4.566032 3.502988 3.933639 5.402435 14 C 5.132993 3.821598 2.629606 3.074509 4.602815 15 C 3.818121 2.407527 1.459262 2.564128 3.905136 16 C 4.314617 2.874125 2.475263 3.776806 4.983758 17 H 5.260036 4.144303 4.065843 5.220275 6.234139 18 H 4.835754 3.977007 3.211850 3.480895 4.562306 19 H 6.417047 5.295982 4.124627 4.174181 5.605871 20 H 5.228936 4.111268 2.781747 2.654755 4.162979 21 H 5.900059 4.517918 3.438896 3.971330 5.469823 22 H 6.643449 5.295742 4.336955 4.935030 6.420658 23 H 6.183546 5.130926 4.476591 5.052667 6.244253 24 H 3.669993 2.775833 2.830598 3.866856 4.642885 25 H 1.108334 2.142475 3.318161 3.950078 3.473478 26 H 2.175772 2.838168 3.040924 2.785827 2.175817 27 H 2.745718 3.170419 3.003210 2.176006 1.107396 28 H 3.830709 3.245626 2.146271 1.108834 2.173634 29 H 5.277902 3.811422 3.432780 4.704798 5.969740 30 H 2.191391 1.089756 2.132043 3.503804 3.942596 6 7 8 9 10 6 C 0.000000 7 H 2.183968 0.000000 8 H 2.998361 4.407126 0.000000 9 H 2.179237 3.828412 2.381750 0.000000 10 H 1.104011 2.471469 3.937839 2.494017 0.000000 11 C 4.916655 5.343971 3.954510 5.883679 5.953480 12 C 5.284664 6.167407 3.455681 5.693122 6.337335 13 C 5.856515 6.596440 3.468246 5.837876 6.941217 14 C 5.285954 5.705677 3.015562 5.171058 6.363996 15 C 4.261052 4.411609 2.831284 4.708351 5.349862 16 C 4.993990 4.987410 3.914121 5.817013 6.068191 17 H 5.843059 6.145596 5.036671 6.940586 6.834733 18 H 4.604666 5.830275 2.749881 4.880596 5.605168 19 H 6.205384 7.209835 3.491065 5.840569 7.244242 20 H 5.116972 5.743764 2.534159 4.565260 6.134380 21 H 6.201470 6.349394 4.044736 6.078510 7.267137 22 H 6.834164 7.384602 4.553008 6.908619 7.930456 23 H 6.215581 7.159809 4.420318 6.635049 7.230907 24 H 4.111016 4.660785 3.735762 5.340960 5.082999 25 H 2.180293 1.769836 4.492792 4.327754 2.562304 26 H 1.106834 3.090625 2.840199 2.533398 1.770712 27 H 2.169370 2.639896 3.057269 1.769211 2.524434 28 H 3.465509 4.128853 1.773978 2.633733 4.315651 29 H 6.042136 5.855195 4.849779 6.808733 7.109636 30 H 3.462404 2.656096 4.141394 4.993204 4.330777 11 12 13 14 15 11 C 0.000000 12 C 1.581098 0.000000 13 C 2.671123 1.561635 0.000000 14 C 3.159304 2.672107 1.578374 0.000000 15 C 2.380990 2.648408 2.415312 1.501216 0.000000 16 C 1.490514 2.359791 2.556460 2.333266 1.379286 17 H 1.099872 2.233069 3.342029 4.025354 3.344264 18 H 2.182604 1.104669 2.176646 3.039071 2.935868 19 H 3.579567 2.176078 1.102349 2.197479 3.263957 20 H 3.991443 3.311230 2.224005 1.100783 2.176412 21 H 3.836682 3.484866 2.211848 1.103008 2.189706 22 H 3.041393 2.176868 1.105169 2.183986 3.043623 23 H 2.199366 1.101774 2.176568 3.579187 3.697767 24 H 1.102583 2.213440 3.459429 3.783179 2.754083 25 H 4.540120 5.512062 6.337036 5.847495 4.459047 26 H 4.473586 4.725059 5.510113 5.241465 4.290600 27 H 5.899225 6.062861 6.078734 5.047032 4.333262 28 H 4.800160 4.545353 4.093795 2.950400 2.824902 29 H 2.202522 2.935324 2.828545 2.666794 2.157969 30 H 3.107817 4.293607 4.793837 4.125284 2.625823 16 17 18 19 20 16 C 0.000000 17 H 2.172300 0.000000 18 H 3.023612 2.976136 0.000000 19 H 3.618088 4.247521 2.401043 0.000000 20 H 3.297319 4.945075 3.353229 2.346225 0.000000 21 H 2.754902 4.535729 4.035983 2.814522 1.766518 22 H 2.817499 3.400758 3.061442 1.772437 2.988062 23 H 3.188927 2.351220 1.777019 2.550634 4.223355 24 H 2.195146 1.771423 2.292564 4.230650 4.431930 25 H 4.654698 5.184043 5.144648 6.987115 6.069962 26 H 4.867392 5.352061 3.930927 5.798358 5.134424 27 H 5.467419 6.939806 5.504626 6.334951 4.576605 28 H 4.183879 5.886954 4.164959 4.246013 2.264917 29 H 1.084069 2.452216 3.812954 3.925925 3.743763 30 H 2.604626 3.760231 4.385609 5.676727 4.648618 21 22 23 24 25 21 H 0.000000 22 H 2.302822 0.000000 23 H 4.250814 2.398490 0.000000 24 H 4.595672 4.025034 2.845764 0.000000 25 H 6.622788 7.103665 6.350351 3.626072 0.000000 26 H 6.249847 6.504181 5.545624 3.587635 2.461564 27 H 5.760364 7.035886 7.118447 5.413914 3.789271 28 H 3.646955 5.019673 5.601055 4.734188 4.863892 29 H 2.666723 2.661241 3.534773 3.093745 5.592852 30 H 4.655194 5.333559 5.208391 2.721388 2.426008 26 27 28 29 30 26 H 0.000000 27 H 3.088309 0.000000 28 H 3.846843 2.374341 0.000000 29 H 5.949409 6.372319 4.950188 0.000000 30 H 3.720644 4.171655 4.143908 3.372705 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): 1.7513116 0.6340134 0.5691485 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 414.0573103579 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\TS IRC.chk" B after Tr= -0.000047 0.000333 -0.000081 Rot= 1.000000 -0.000063 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) = 0.690092435270E-01 A.U. after 12 cycles NFock= 11 Conv=0.67D-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=8.77D-03 Max=9.89D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.28D-03 Max=2.42D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.14D-04 Max=4.21D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.50D-05 Max=1.21D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.40D-05 Max=1.99D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.14D-06 Max=2.65D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=3.98D-07 Max=4.65D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 63 RMS=7.71D-08 Max=6.31D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 1 RMS=1.17D-08 Max=9.56D-08 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.53D-09 Max=8.52D-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 -0.000816908 0.000593612 -0.000266384 2 6 -0.000322486 -0.000613506 0.000629811 3 6 0.000095041 -0.000859650 0.000444944 4 6 0.000603414 -0.000625854 0.000531195 5 6 0.000428583 0.000511622 0.000023842 6 6 -0.000882100 0.000774044 -0.000399309 7 1 0.000008649 0.000114479 -0.000052739 8 1 0.000030409 -0.000111839 0.000058108 9 1 0.000060854 0.000045592 0.000006155 10 1 -0.000081514 0.000134306 -0.000094653 11 6 0.001560706 -0.000314775 -0.000544692 12 6 0.000131004 0.000077800 -0.000132100 13 6 -0.000902692 0.000831891 0.000432984 14 6 -0.000617671 -0.000059069 -0.000228162 15 6 0.000008883 -0.000649715 -0.000011637 16 6 0.000782323 -0.000080042 -0.000360800 17 1 0.000209193 0.000057191 -0.000065746 18 1 -0.000023242 -0.000082466 -0.000033953 19 1 -0.000216672 0.000053957 0.000042621 20 1 -0.000083894 -0.000009647 -0.000082434 21 1 -0.000030385 -0.000026489 -0.000008479 22 1 -0.000047742 0.000186206 0.000109223 23 1 0.000022703 0.000066671 -0.000000786 24 1 0.000180505 -0.000128229 -0.000064607 25 1 -0.000169677 0.000074581 -0.000047882 26 1 -0.000150510 0.000024700 -0.000015217 27 1 0.000087274 0.000096978 -0.000000005 28 1 0.000124374 -0.000055409 0.000076980 29 1 0.000055564 0.000057955 -0.000043755 30 1 -0.000043986 -0.000084895 0.000097478 ------------------------------------------------------------------- Cartesian Forces: Max 0.001560706 RMS 0.000373335 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 = 0.000000004 at pt 15 Maximum DWI gradient std dev = 0.007959111 at pt 71 Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17539 NET REACTION COORDINATE UP TO THIS POINT = 7.54099 # 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 -2.649848 -1.114701 -0.365541 2 6 0 -1.245514 -0.891169 -0.828626 3 6 0 -0.516948 0.201678 -0.509551 4 6 0 -1.100590 1.375170 0.232859 5 6 0 -2.606816 1.235595 0.513906 6 6 0 -2.987378 -0.215776 0.833357 7 1 0 -3.353195 -0.918972 -1.201539 8 1 0 -0.552549 1.496737 1.190209 9 1 0 -2.894513 1.899448 1.348969 10 1 0 -4.060656 -0.289460 1.081429 11 6 0 1.713991 -1.640334 0.374715 12 6 0 2.279754 -0.469445 1.274077 13 6 0 2.769985 0.809378 0.523627 14 6 0 1.842878 1.351402 -0.633113 15 6 0 0.895491 0.212519 -0.876639 16 6 0 1.632818 -0.950917 -0.944152 17 1 0 2.391030 -2.507154 0.367646 18 1 0 1.477160 -0.173270 1.972994 19 1 0 2.917357 1.610914 1.265950 20 1 0 1.327326 2.273956 -0.325300 21 1 0 2.454532 1.612071 -1.513229 22 1 0 3.761049 0.593574 0.084823 23 1 0 3.114259 -0.858035 1.879487 24 1 0 0.747571 -1.987330 0.776339 25 1 0 -2.791932 -2.179582 -0.093289 26 1 0 -2.434762 -0.561907 1.727725 27 1 0 -3.181937 1.580489 -0.367353 28 1 0 -0.920715 2.303558 -0.346221 29 1 0 2.491912 -1.046775 -1.598411 30 1 0 -0.823233 -1.698062 -1.427005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495516 0.000000 3 C 2.510548 1.351640 0.000000 4 C 2.992949 2.506800 1.506285 0.000000 5 C 2.509814 2.859836 2.546369 1.538566 0.000000 6 C 1.536017 2.500486 2.842656 2.540015 1.534064 7 H 1.109909 2.140597 3.127139 3.520627 2.853417 8 H 3.693051 3.202809 2.137201 1.109795 2.178438 9 H 3.476277 3.904953 3.462562 2.176862 1.104899 10 H 2.182917 3.454763 3.915393 3.500437 2.182092 11 C 4.457282 3.281455 3.025231 4.127379 5.192275 12 C 5.235043 4.126345 3.384268 3.989168 5.231021 13 C 5.819561 4.565598 3.498669 3.922502 5.393676 14 C 5.132041 3.821717 2.627910 3.068302 4.596612 15 C 3.819969 2.409219 1.459402 2.562632 3.904671 16 C 4.324678 2.881269 2.477669 3.777242 4.988112 17 H 5.280808 4.155349 4.069837 5.223219 6.245641 18 H 4.836035 3.972078 3.206257 3.474268 4.559902 19 H 6.409720 5.289344 4.114948 4.155328 5.587747 20 H 5.225182 4.109849 2.780221 2.648421 4.154507 21 H 5.899760 4.519429 3.438935 3.967851 5.465186 22 H 6.649860 5.301370 4.336833 4.926291 6.414516 23 H 6.191200 5.132503 4.473942 5.046141 6.243300 24 H 3.688878 2.783858 2.836243 3.875239 4.659187 25 H 1.108278 2.142927 3.319522 3.950098 3.473670 26 H 2.175685 2.838600 3.044088 2.786917 2.175770 27 H 2.747211 3.173578 3.003915 2.175871 1.107399 28 H 3.830766 3.247228 2.146534 1.108870 2.173315 29 H 5.287936 3.819049 3.434747 4.703768 5.972279 30 H 2.191697 1.089704 2.131794 3.503831 3.943938 6 7 8 9 10 6 C 0.000000 7 H 2.183828 0.000000 8 H 2.998072 4.404511 0.000000 9 H 2.179140 3.828703 2.381633 0.000000 10 H 1.104036 2.471584 3.938166 2.494552 0.000000 11 C 4.933821 5.355494 3.955180 5.892159 5.972509 12 C 5.291621 6.169348 3.448890 5.691247 6.345889 13 C 5.856117 6.592171 3.457749 5.827176 6.940911 14 C 5.285637 5.698849 3.013917 5.164483 6.362688 15 C 4.264293 4.408760 2.831589 4.707780 5.352514 16 C 5.004616 4.992754 3.914375 5.820628 6.079157 17 H 5.864689 6.162855 5.037103 6.951122 6.859439 18 H 4.607893 5.828041 2.742516 4.878227 5.610330 19 H 6.195952 7.197822 3.472610 5.819620 7.234510 20 H 5.114481 5.733224 2.536684 4.557121 6.130280 21 H 6.201764 6.342951 4.045295 6.073471 7.266069 22 H 6.837881 7.386135 4.543645 6.899267 7.934233 23 H 6.223894 7.164104 4.411977 6.632534 7.241518 24 H 4.134186 4.676502 3.741700 5.357212 5.108315 25 H 2.180230 1.769851 4.491939 4.327715 2.561675 26 H 1.106836 3.090566 2.840715 2.532409 1.770723 27 H 2.169360 2.640549 3.057236 1.769211 2.523455 28 H 3.465479 4.127133 1.774013 2.633031 4.315224 29 H 6.051997 5.859958 4.849185 6.810349 7.119776 30 H 3.462648 2.656789 4.138818 4.993827 4.330971 11 12 13 14 15 11 C 0.000000 12 C 1.581114 0.000000 13 C 2.671776 1.561695 0.000000 14 C 3.159559 2.672773 1.578406 0.000000 15 C 2.380943 2.647043 2.414687 1.501300 0.000000 16 C 1.490401 2.360272 2.558547 2.332711 1.379054 17 H 1.099913 2.232994 3.341754 4.023735 3.343875 18 H 2.182398 1.104699 2.176616 3.041409 2.933868 19 H 3.579525 2.175890 1.102370 2.197337 3.261002 20 H 3.995147 3.315324 2.224170 1.100750 2.177150 21 H 3.832867 3.483150 2.211924 1.103029 2.189659 22 H 3.043818 2.176827 1.105138 2.183830 3.046479 23 H 2.199336 1.101781 2.176498 3.579271 3.696653 24 H 1.102578 2.213437 3.460577 3.785945 2.755639 25 H 4.562145 5.524152 6.344241 5.851558 4.464625 26 H 4.495085 4.737193 5.515402 5.247143 4.298026 27 H 5.907155 6.060246 6.067440 5.037051 4.330835 28 H 4.797469 4.534083 4.075595 2.937066 2.819999 29 H 2.202430 2.937603 2.832962 2.665388 2.157622 30 H 3.112400 4.293468 4.796190 4.127668 2.628162 16 17 18 19 20 16 C 0.000000 17 H 2.171998 0.000000 18 H 3.023030 2.976460 0.000000 19 H 3.619056 4.247641 2.399457 0.000000 20 H 3.297894 4.946782 3.360584 2.345186 0.000000 21 H 2.750994 4.528768 4.036886 2.817453 1.766313 22 H 2.823758 3.401685 3.060946 1.772529 2.985782 23 H 3.190021 2.351237 1.777003 2.551648 4.226533 24 H 2.194973 1.771498 2.292400 4.230254 4.439401 25 H 4.670332 5.213719 5.149753 6.986513 6.070924 26 H 4.882157 5.377924 3.938823 5.794787 5.139098 27 H 5.470153 6.950324 5.500916 6.314268 4.562468 28 H 4.179672 5.883894 4.154905 4.220147 2.248333 29 H 1.084106 2.451176 3.814140 3.930506 3.742235 30 H 2.612194 3.769202 4.379132 5.673917 4.649256 21 22 23 24 25 21 H 0.000000 22 H 2.301758 0.000000 23 H 4.248197 2.397150 0.000000 24 H 4.594728 4.027445 2.844900 0.000000 25 H 6.627085 7.117843 6.365644 3.649835 0.000000 26 H 6.255810 6.513243 5.558988 3.614444 2.461815 27 H 5.751853 7.027341 7.115952 5.429400 3.790164 28 H 3.637631 5.002875 5.588422 4.738674 4.864563 29 H 2.660473 2.671092 3.538179 3.093026 5.609604 30 H 4.659202 5.343488 5.209834 2.721365 2.426198 26 27 28 29 30 26 H 0.000000 27 H 3.088281 0.000000 28 H 3.847659 2.374111 0.000000 29 H 5.964091 6.372643 4.943554 0.000000 30 H 3.720241 4.175553 4.146150 3.382860 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): 1.7515631 0.6335941 0.5685985 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 414.0133833165 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\TS IRC.chk" B after Tr= -0.000046 0.000327 -0.000084 Rot= 1.000000 -0.000062 0.000038 -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) = 0.688059072753E-01 A.U. after 12 cycles NFock= 11 Conv=0.63D-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=8.77D-03 Max=9.88D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.27D-03 Max=2.41D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.13D-04 Max=4.20D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.52D-05 Max=1.21D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.39D-05 Max=1.98D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.14D-06 Max=2.63D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=3.98D-07 Max=4.74D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 63 RMS=7.70D-08 Max=6.26D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 1 RMS=1.17D-08 Max=9.33D-08 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.52D-09 Max=8.48D-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 -0.000742024 0.000541130 -0.000235484 2 6 -0.000300588 -0.000560345 0.000587916 3 6 0.000089931 -0.000794454 0.000428904 4 6 0.000563479 -0.000595233 0.000537130 5 6 0.000394679 0.000477293 -0.000004565 6 6 -0.000838304 0.000735850 -0.000389295 7 1 0.000009601 0.000100584 -0.000048172 8 1 0.000024294 -0.000109728 0.000058614 9 1 0.000053076 0.000043932 0.000001248 10 1 -0.000076068 0.000127146 -0.000092957 11 6 0.001458981 -0.000284148 -0.000508521 12 6 0.000132176 0.000071039 -0.000130323 13 6 -0.000844703 0.000769422 0.000395522 14 6 -0.000570482 -0.000061237 -0.000220539 15 6 0.000005469 -0.000603150 -0.000006418 16 6 0.000714587 -0.000074133 -0.000337000 17 1 0.000194091 0.000056001 -0.000061883 18 1 -0.000018970 -0.000077574 -0.000032282 19 1 -0.000203191 0.000046980 0.000037198 20 1 -0.000077121 -0.000009717 -0.000078198 21 1 -0.000027795 -0.000026052 -0.000008407 22 1 -0.000047724 0.000174339 0.000102408 23 1 0.000021722 0.000062129 -0.000002160 24 1 0.000171105 -0.000118117 -0.000059863 25 1 -0.000152951 0.000069273 -0.000041043 26 1 -0.000145154 0.000026546 -0.000014801 27 1 0.000085364 0.000088238 -0.000004391 28 1 0.000119340 -0.000052534 0.000080431 29 1 0.000048949 0.000053267 -0.000041760 30 1 -0.000041769 -0.000076747 0.000088692 ------------------------------------------------------------------- Cartesian Forces: Max 0.001458981 RMS 0.000348558 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 = 0.000000003 at pt 11 Maximum DWI gradient std dev = 0.008511053 at pt 71 Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17539 NET REACTION COORDINATE UP TO THIS POINT = 7.71638 # 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 -2.654928 -1.110978 -0.367069 2 6 0 -1.247473 -0.894957 -0.824595 3 6 0 -0.516322 0.196211 -0.506537 4 6 0 -1.096649 1.370998 0.236714 5 6 0 -2.604133 1.238940 0.513780 6 6 0 -2.993214 -0.210691 0.830586 7 1 0 -3.353247 -0.910694 -1.206284 8 1 0 -0.550288 1.487501 1.195715 9 1 0 -2.890388 1.903301 1.348976 10 1 0 -4.067978 -0.279104 1.073807 11 6 0 1.724067 -1.642239 0.371181 12 6 0 2.280716 -0.468976 1.273154 13 6 0 2.764071 0.814635 0.526300 14 6 0 1.838929 1.350970 -0.634698 15 6 0 0.895445 0.208421 -0.876686 16 6 0 1.637705 -0.951470 -0.946522 17 1 0 2.407875 -2.503767 0.362464 18 1 0 1.474865 -0.179341 1.971110 19 1 0 2.900951 1.616442 1.270369 20 1 0 1.320821 2.273635 -0.331643 21 1 0 2.452345 1.609892 -1.514129 22 1 0 3.759072 0.607423 0.092369 23 1 0 3.116605 -0.853115 1.879508 24 1 0 0.760304 -1.997507 0.771947 25 1 0 -2.804531 -2.175088 -0.096039 26 1 0 -2.446384 -0.560040 1.727260 27 1 0 -3.175233 1.587999 -0.368455 28 1 0 -0.910621 2.299901 -0.339658 29 1 0 2.496275 -1.042503 -1.602217 30 1 0 -0.826358 -1.704538 -1.420071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495635 0.000000 3 C 2.510345 1.351441 0.000000 4 C 2.992155 2.506727 1.506429 0.000000 5 C 2.510098 2.860995 2.547015 1.538412 0.000000 6 C 1.536012 2.501091 2.844023 2.539958 1.534008 7 H 1.109976 2.140145 3.124585 3.518607 2.853194 8 H 3.691057 3.200598 2.136878 1.109850 2.178324 9 H 3.476511 3.905615 3.463131 2.176688 1.104930 10 H 2.182853 3.455206 3.916334 3.500336 2.181955 11 C 4.472455 3.289128 3.028140 4.129664 5.201427 12 C 5.240523 4.126758 3.381301 3.983254 5.230236 13 C 5.819936 4.565097 3.494307 3.911338 5.384961 14 C 5.131039 3.821797 2.626233 3.062250 4.590463 15 C 3.821737 2.410862 1.459536 2.561188 3.904153 16 C 4.334502 2.888306 2.480038 3.777645 4.992350 17 H 5.301326 4.166407 4.073816 5.226023 6.257074 18 H 4.836344 3.967266 3.200719 3.467617 4.557801 19 H 6.402173 5.282559 4.105144 4.136363 5.569639 20 H 5.221441 4.108420 2.778736 2.642337 4.146155 21 H 5.899417 4.520883 3.438999 3.964578 5.460585 22 H 6.656078 5.306926 4.336678 4.917511 6.408336 23 H 6.198726 5.134112 4.471293 5.039541 6.242496 24 H 3.707708 2.792084 2.841952 3.883501 4.675540 25 H 1.108227 2.143352 3.320763 3.949976 3.473848 26 H 2.175600 2.839282 3.047442 2.787906 2.175717 27 H 2.748672 3.176381 3.004322 2.175736 1.107401 28 H 3.831117 3.248962 2.146819 1.108906 2.173011 29 H 5.297657 3.826502 3.436665 4.702739 5.974662 30 H 2.191984 1.089656 2.131551 3.503843 3.945164 6 7 8 9 10 6 C 0.000000 7 H 2.183682 0.000000 8 H 2.997510 4.401991 0.000000 9 H 2.179052 3.829120 2.381690 0.000000 10 H 1.104062 2.471550 3.938261 2.495061 0.000000 11 C 4.951073 5.366813 3.955733 5.900859 5.991628 12 C 5.298766 6.171246 3.442148 5.689795 6.354660 13 C 5.855785 6.587882 3.447585 5.816777 6.940672 14 C 5.285400 5.692146 3.012874 5.158146 6.361421 15 C 4.267564 4.405955 2.832143 4.707305 5.355153 16 C 5.015205 4.997874 3.914725 5.824316 6.090042 17 H 5.886349 6.179756 5.037386 6.961828 6.884171 18 H 4.611454 5.825923 2.735113 4.876462 5.615889 19 H 6.186518 7.185765 3.454453 5.798972 7.224797 20 H 5.112099 5.722924 2.540055 4.549276 6.126248 21 H 6.202123 6.336641 4.046485 6.068629 7.265007 22 H 6.841611 7.387575 4.534588 6.890114 7.938001 23 H 6.232403 7.168293 4.403653 6.630480 7.252371 24 H 4.157529 4.692107 3.747334 5.373716 5.133842 25 H 2.180158 1.769867 4.490523 4.327666 2.561170 26 H 1.106839 3.090476 2.840800 2.531460 1.770732 27 H 2.169359 2.641423 3.057297 1.769215 2.522536 28 H 3.465507 4.126183 1.774037 2.632158 4.314864 29 H 6.061760 5.864388 4.848803 6.812007 7.129747 30 H 3.462990 2.657266 4.136141 4.994431 4.331210 11 12 13 14 15 11 C 0.000000 12 C 1.581126 0.000000 13 C 2.672434 1.561755 0.000000 14 C 3.159793 2.673439 1.578436 0.000000 15 C 2.380909 2.645686 2.414049 1.501380 0.000000 16 C 1.490289 2.360767 2.560671 2.332157 1.378830 17 H 1.099955 2.232913 3.341484 4.022068 3.343486 18 H 2.182188 1.104730 2.176584 3.043786 2.931899 19 H 3.579469 2.175699 1.102392 2.197190 3.257979 20 H 3.998830 3.319440 2.224346 1.100721 2.177872 21 H 3.828987 3.481392 2.212003 1.103050 2.189610 22 H 3.046302 2.176791 1.105106 2.183676 3.049366 23 H 2.199302 1.101789 2.176429 3.579341 3.695541 24 H 1.102573 2.213429 3.461729 3.788717 2.757239 25 H 4.583712 5.535814 6.350990 5.855336 4.469937 26 H 4.516942 4.749735 5.520949 5.253067 4.305681 27 H 5.914782 6.057508 6.055907 5.026817 4.328043 28 H 4.794512 4.522441 4.057002 2.923618 2.815060 29 H 2.202337 2.939924 2.837474 2.664003 2.157281 30 H 3.117232 4.293481 4.798518 4.129975 2.630453 16 17 18 19 20 16 C 0.000000 17 H 2.171689 0.000000 18 H 3.022462 2.976778 0.000000 19 H 3.620023 4.247769 2.397832 0.000000 20 H 3.298453 4.948438 3.368011 2.344175 0.000000 21 H 2.747069 4.521699 4.037786 2.820411 1.766118 22 H 2.830130 3.402673 3.060436 1.772618 2.983474 23 H 3.191123 2.351250 1.776984 2.552698 4.229728 24 H 2.194803 1.771572 2.292229 4.229825 4.446880 25 H 4.685511 5.242846 5.154545 6.985362 6.071670 26 H 4.897153 5.404126 3.947225 5.791357 5.143990 27 H 5.472425 6.960452 5.497315 6.293375 4.548181 28 H 4.175364 5.880529 4.144495 4.193732 2.231611 29 H 1.084143 2.450118 3.815362 3.935162 3.740697 30 H 2.619726 3.778421 4.372866 5.670997 4.649829 21 22 23 24 25 21 H 0.000000 22 H 2.300721 0.000000 23 H 4.245517 2.395788 0.000000 24 H 4.593742 4.029899 2.844025 0.000000 25 H 6.631123 7.131531 6.380458 3.673279 0.000000 26 H 6.262008 6.522539 5.572784 3.641673 2.461923 27 H 5.743055 7.018438 7.113340 5.444706 3.791102 28 H 3.628365 4.985696 5.575371 4.742929 4.865364 29 H 2.654221 2.681144 3.541622 3.092293 5.625821 30 H 4.663066 5.353392 5.211440 2.721813 2.426447 26 27 28 29 30 26 H 0.000000 27 H 3.088254 0.000000 28 H 3.848374 2.374047 0.000000 29 H 5.978968 6.372418 4.936867 0.000000 30 H 3.720221 4.178984 4.148484 3.392839 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): 1.7518755 0.6331743 0.5680455 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 413.9701577688 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\TS IRC.chk" B after Tr= -0.000044 0.000321 -0.000087 Rot= 1.000000 -0.000061 0.000039 -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) = 0.686162588219E-01 A.U. after 12 cycles NFock= 11 Conv=0.63D-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=8.77D-03 Max=9.87D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.27D-03 Max=2.41D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.13D-04 Max=4.19D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.53D-05 Max=1.21D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.39D-05 Max=1.98D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.13D-06 Max=2.61D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=3.99D-07 Max=4.82D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 63 RMS=7.70D-08 Max=6.22D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 1 RMS=1.16D-08 Max=9.11D-08 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.52D-09 Max=8.45D-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 -0.000670687 0.000489632 -0.000205734 2 6 -0.000279101 -0.000508816 0.000545895 3 6 0.000084753 -0.000730923 0.000411960 4 6 0.000524517 -0.000565078 0.000541620 5 6 0.000362089 0.000443662 -0.000031807 6 6 -0.000794120 0.000697368 -0.000378616 7 1 0.000010175 0.000087275 -0.000043762 8 1 0.000018240 -0.000107581 0.000058688 9 1 0.000045663 0.000042339 -0.000003519 10 1 -0.000070522 0.000119981 -0.000091013 11 6 0.001356592 -0.000254421 -0.000472282 12 6 0.000134053 0.000064816 -0.000128233 13 6 -0.000785897 0.000708598 0.000358403 14 6 -0.000524964 -0.000062053 -0.000211712 15 6 0.000002348 -0.000557228 -0.000001817 16 6 0.000649045 -0.000068377 -0.000313186 17 1 0.000178933 0.000054449 -0.000057942 18 1 -0.000014699 -0.000072600 -0.000030431 19 1 -0.000189507 0.000040338 0.000031932 20 1 -0.000070705 -0.000009764 -0.000073667 21 1 -0.000025438 -0.000025260 -0.000008249 22 1 -0.000047474 0.000162528 0.000095439 23 1 0.000020948 0.000057617 -0.000003605 24 1 0.000161344 -0.000107992 -0.000055146 25 1 -0.000136957 0.000063859 -0.000034435 26 1 -0.000139579 0.000028230 -0.000014525 27 1 0.000083434 0.000079618 -0.000008471 28 1 0.000114278 -0.000049978 0.000083776 29 1 0.000042717 0.000048660 -0.000039613 30 1 -0.000039479 -0.000068898 0.000080050 ------------------------------------------------------------------- Cartesian Forces: Max 0.001356592 RMS 0.000324235 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 = 0.000000003 at pt 11 Maximum DWI gradient std dev = 0.009139551 at pt 71 Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17538 NET REACTION COORDINATE UP TO THIS POINT = 7.89176 # 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 -2.659860 -1.107370 -0.368496 2 6 0 -1.249423 -0.898650 -0.820582 3 6 0 -0.515688 0.190809 -0.503428 4 6 0 -1.092703 1.366734 0.240887 5 6 0 -2.601497 1.242284 0.513442 6 6 0 -2.999154 -0.205518 0.827689 7 1 0 -3.353196 -0.902992 -1.210937 8 1 0 -0.548332 1.477761 1.201731 9 1 0 -2.886621 1.907290 1.348551 10 1 0 -4.075411 -0.268612 1.065811 11 6 0 1.734120 -1.644066 0.367659 12 6 0 2.281768 -0.468518 1.272178 13 6 0 2.758163 0.819832 0.528891 14 6 0 1.835020 1.350505 -0.636330 15 6 0 0.895373 0.204361 -0.876704 16 6 0 1.642468 -0.952020 -0.948890 17 1 0 2.424624 -2.500273 0.357254 18 1 0 1.472789 -0.185430 1.969250 19 1 0 2.884539 1.621813 1.274661 20 1 0 1.314404 2.273285 -0.338047 21 1 0 2.450196 1.607635 -1.515083 22 1 0 3.757002 0.621261 0.099848 23 1 0 3.119063 -0.848232 1.879394 24 1 0 0.773105 -2.007544 0.767648 25 1 0 -2.816645 -2.170644 -0.098435 26 1 0 -2.458352 -0.557913 1.726826 27 1 0 -3.168220 1.595326 -0.370033 28 1 0 -0.900199 2.296292 -0.332364 29 1 0 2.500409 -1.038318 -1.606106 30 1 0 -0.829533 -1.710775 -1.413368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495753 0.000000 3 C 2.510168 1.351249 0.000000 4 C 2.991407 2.506639 1.506570 0.000000 5 C 2.510397 2.862048 2.547592 1.538256 0.000000 6 C 1.536006 2.501756 2.845444 2.539856 1.533954 7 H 1.110042 2.139686 3.122245 3.516998 2.853198 8 H 3.688775 3.198219 2.136558 1.109904 2.178228 9 H 3.476757 3.906258 3.463734 2.176524 1.104959 10 H 2.182781 3.455667 3.917296 3.500200 2.181821 11 C 4.487429 3.296831 3.031039 4.131818 5.210551 12 C 5.245915 4.127223 3.378350 3.977281 5.229608 13 C 5.820170 4.564538 3.489908 3.900157 5.376306 14 C 5.129993 3.821837 2.624574 3.056361 4.584362 15 C 3.823427 2.412454 1.459662 2.559799 3.903574 16 C 4.344078 2.895228 2.482365 3.778009 4.996461 17 H 5.321547 4.177453 4.077760 5.228659 6.268414 18 H 4.836715 3.962611 3.195268 3.460954 4.556046 19 H 6.394432 5.275644 4.095231 4.117306 5.551584 20 H 5.217713 4.106972 2.777282 2.636507 4.137907 21 H 5.899032 4.522275 3.439086 3.961515 5.456005 22 H 6.662104 5.312402 4.336487 4.908693 6.402128 23 H 6.206135 5.135766 4.468654 5.032868 6.241866 24 H 3.726444 2.800489 2.847697 3.891589 4.691901 25 H 1.108182 2.143747 3.321879 3.949703 3.474012 26 H 2.175518 2.840228 3.050993 2.788776 2.175661 27 H 2.750090 3.178788 3.004395 2.175603 1.107403 28 H 3.831791 3.250841 2.147130 1.108942 2.172725 29 H 5.307054 3.833770 3.438531 4.701714 5.976878 30 H 2.192248 1.089610 2.131316 3.503838 3.946265 6 7 8 9 10 6 C 0.000000 7 H 2.183531 0.000000 8 H 2.996643 4.399569 0.000000 9 H 2.178972 3.829667 2.381941 0.000000 10 H 1.104089 2.471358 3.938094 2.495539 0.000000 11 C 4.968393 5.377912 3.956143 5.909781 6.010819 12 C 5.306117 6.173122 3.435466 5.688808 6.363668 13 C 5.855538 6.583603 3.437804 5.806720 6.940514 14 C 5.285244 5.685596 3.012479 5.152054 6.360191 15 C 4.270866 4.403212 2.832971 4.706931 5.357776 16 C 5.025749 5.002772 3.915177 5.828081 6.100837 17 H 5.908009 6.196267 5.037495 6.972703 6.908894 18 H 4.615392 5.823969 2.727677 4.875366 5.621890 19 H 6.177116 7.173714 3.436665 5.778688 7.215139 20 H 5.109813 5.712894 2.544319 4.541715 6.122268 21 H 6.202541 6.330490 4.048347 6.063976 7.263943 22 H 6.845361 7.388939 4.525886 6.881196 7.941767 23 H 6.241134 7.172397 4.395368 6.628946 7.263494 24 H 4.181009 4.707567 3.752596 5.390451 5.159544 25 H 2.180076 1.769884 4.488489 4.327610 2.560798 26 H 1.106841 3.090352 2.840400 2.530559 1.770739 27 H 2.169369 2.642523 3.057463 1.769223 2.521688 28 H 3.465601 4.126075 1.774049 2.631097 4.314580 29 H 6.071417 5.868489 4.848651 6.813713 7.139537 30 H 3.463436 2.657511 4.133349 4.995017 4.331499 11 12 13 14 15 11 C 0.000000 12 C 1.581134 0.000000 13 C 2.673098 1.561817 0.000000 14 C 3.160005 2.674104 1.578464 0.000000 15 C 2.380886 2.644343 2.413398 1.501454 0.000000 16 C 1.490178 2.361275 2.562825 2.331608 1.378615 17 H 1.099997 2.232828 3.341227 4.020365 3.343098 18 H 2.181973 1.104760 2.176551 3.046204 2.929983 19 H 3.579397 2.175506 1.102414 2.197040 3.254892 20 H 4.002477 3.323568 2.224534 1.100699 2.178574 21 H 3.825055 3.479599 2.212083 1.103070 2.189561 22 H 3.048849 2.176762 1.105074 2.183523 3.052275 23 H 2.199264 1.101798 2.176360 3.579397 3.694432 24 H 1.102568 2.213417 3.462876 3.791479 2.758871 25 H 4.604779 5.547037 6.357277 5.858824 4.474978 26 H 4.539149 4.762712 5.526776 5.259240 4.313572 27 H 5.922060 6.054641 6.044128 5.016300 4.324846 28 H 4.791251 4.510393 4.037984 2.910040 2.810082 29 H 2.202244 2.942277 2.842072 2.662646 2.156946 30 H 3.122311 4.293664 4.800823 4.132199 2.632689 16 17 18 19 20 16 C 0.000000 17 H 2.171374 0.000000 18 H 3.021919 2.977082 0.000000 19 H 3.620986 4.247911 2.396168 0.000000 20 H 3.298993 4.950039 3.375498 2.343195 0.000000 21 H 2.743143 4.514555 4.038686 2.823389 1.765935 22 H 2.836604 3.403742 3.059909 1.772705 2.981145 23 H 3.192225 2.351254 1.776963 2.553787 4.232932 24 H 2.194635 1.771643 2.292052 4.229355 4.454331 25 H 4.700213 5.271357 5.159035 6.983668 6.072190 26 H 4.912382 5.430648 3.956182 5.788103 5.149084 27 H 5.474191 6.970135 5.493843 6.272289 4.533715 28 H 4.170946 5.876823 4.133696 4.166736 2.214730 29 H 1.084178 2.449048 3.816621 3.939882 3.739157 30 H 2.627211 3.787868 4.366860 5.667977 4.650324 21 22 23 24 25 21 H 0.000000 22 H 2.299714 0.000000 23 H 4.242776 2.394401 0.000000 24 H 4.592713 4.032395 2.843151 0.000000 25 H 6.634900 7.144710 6.394780 3.696350 0.000000 26 H 6.268446 6.532085 5.587049 3.669300 2.461880 27 H 5.733924 7.009158 7.110614 5.459765 3.792084 28 H 3.619146 4.968104 5.561868 4.746891 4.866313 29 H 2.647995 2.691377 3.545078 3.091550 5.641480 30 H 4.666777 5.363256 5.213221 2.722747 2.426756 26 27 28 29 30 26 H 0.000000 27 H 3.088231 0.000000 28 H 3.848972 2.374172 0.000000 29 H 5.994041 6.371602 4.930129 0.000000 30 H 3.720613 4.181903 4.150921 3.402625 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): 1.7522545 0.6327538 0.5674894 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 413.9276994550 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\TS IRC.chk" B after Tr= -0.000042 0.000314 -0.000089 Rot= 1.000000 -0.000061 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) = 0.684400209693E-01 A.U. after 12 cycles NFock= 11 Conv=0.63D-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=8.78D-03 Max=9.87D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.27D-03 Max=2.40D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.12D-04 Max=4.18D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.54D-05 Max=1.20D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.39D-05 Max=1.97D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.13D-06 Max=2.59D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=3.99D-07 Max=4.90D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 64 RMS=7.69D-08 Max=6.17D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 1 RMS=1.16D-08 Max=8.90D-08 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.52D-09 Max=8.41D-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 -0.000603011 0.000439399 -0.000177300 2 6 -0.000258066 -0.000459062 0.000503965 3 6 0.000079513 -0.000669214 0.000394254 4 6 0.000486460 -0.000535352 0.000544459 5 6 0.000330885 0.000410797 -0.000057638 6 6 -0.000749743 0.000658672 -0.000367337 7 1 0.000010407 0.000074604 -0.000039524 8 1 0.000012237 -0.000105359 0.000058260 9 1 0.000038663 0.000040783 -0.000008123 10 1 -0.000064891 0.000112820 -0.000088840 11 6 0.001254063 -0.000225756 -0.000436115 12 6 0.000136545 0.000059173 -0.000125817 13 6 -0.000726400 0.000649504 0.000321717 14 6 -0.000481212 -0.000061612 -0.000201742 15 6 -0.000000515 -0.000512062 0.000002274 16 6 0.000585858 -0.000062755 -0.000289408 17 1 0.000163815 0.000052539 -0.000053945 18 1 -0.000010470 -0.000067549 -0.000028423 19 1 -0.000175652 0.000034065 0.000026847 20 1 -0.000064652 -0.000009776 -0.000068891 21 1 -0.000023319 -0.000024135 -0.000008019 22 1 -0.000046962 0.000150782 0.000088330 23 1 0.000020364 0.000053155 -0.000005090 24 1 0.000151266 -0.000097923 -0.000050467 25 1 -0.000121739 0.000058391 -0.000028098 26 1 -0.000133823 0.000029739 -0.000014397 27 1 0.000081487 0.000071144 -0.000012166 28 1 0.000109138 -0.000047802 0.000086971 29 1 0.000036880 0.000044157 -0.000037337 30 1 -0.000037124 -0.000061369 0.000071599 ------------------------------------------------------------------- Cartesian Forces: Max 0.001254063 RMS 0.000300439 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 = 0.000000003 at pt 14 Maximum DWI gradient std dev = 0.009861630 at pt 71 Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17538 NET REACTION COORDINATE UP TO THIS POINT = 8.06714 # 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 -2.664638 -1.103890 -0.369813 2 6 0 -1.251363 -0.902239 -0.816595 3 6 0 -0.515048 0.185476 -0.500220 4 6 0 -1.088751 1.362366 0.245408 5 6 0 -2.598910 1.245628 0.512870 6 6 0 -3.005202 -0.200254 0.824654 7 1 0 -3.353054 -0.895911 -1.215489 8 1 0 -0.546713 1.467465 1.208296 9 1 0 -2.883237 1.911432 1.347650 10 1 0 -4.082959 -0.257981 1.057419 11 6 0 1.744128 -1.645808 0.364157 12 6 0 2.282925 -0.468070 1.271146 13 6 0 2.752280 0.824962 0.531387 14 6 0 1.831153 1.350012 -0.638007 15 6 0 0.895275 0.200347 -0.876692 16 6 0 1.647098 -0.952567 -0.951253 17 1 0 2.441228 -2.496685 0.352028 18 1 0 1.470971 -0.191522 1.967432 19 1 0 2.868165 1.627023 1.278807 20 1 0 1.308069 2.272905 -0.344485 21 1 0 2.448072 1.605324 -1.516091 22 1 0 3.754848 0.635070 0.107225 23 1 0 3.121661 -0.843394 1.879120 24 1 0 0.785941 -2.017403 0.763460 25 1 0 -2.828248 -2.166269 -0.100445 26 1 0 -2.470678 -0.555507 1.726420 27 1 0 -3.160871 1.602447 -0.372132 28 1 0 -0.889417 2.292729 -0.324265 29 1 0 2.504306 -1.034231 -1.610071 30 1 0 -0.832754 -1.716754 -1.406926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495870 0.000000 3 C 2.510022 1.351065 0.000000 4 C 2.990708 2.506537 1.506708 0.000000 5 C 2.510714 2.862987 2.548089 1.538098 0.000000 6 C 1.535999 2.502485 2.846919 2.539703 1.533902 7 H 1.110107 2.139220 3.120142 3.515836 2.853444 8 H 3.686177 3.195655 2.136241 1.109957 2.178151 9 H 3.477015 3.906881 3.464372 2.176371 1.104986 10 H 2.182702 3.456145 3.918276 3.500024 2.181691 11 C 4.502178 3.304547 3.033912 4.133814 5.219626 12 C 5.251229 4.127755 3.375428 3.971252 5.229155 13 C 5.820278 4.563927 3.485482 3.888973 5.367731 14 C 5.128909 3.821836 2.622935 3.050642 4.578305 15 C 3.825042 2.413993 1.459782 2.558468 3.902925 16 C 4.353395 2.902024 2.484643 3.778331 5.000431 17 H 5.341424 4.188456 4.081652 5.231099 6.279631 18 H 4.837189 3.958159 3.189938 3.454289 4.554677 19 H 6.386528 5.268622 4.085232 4.098188 5.533627 20 H 5.213999 4.105498 2.775854 2.630931 4.129751 21 H 5.898610 4.523603 3.439192 3.958664 5.451430 22 H 6.667934 5.317791 4.336258 4.899847 6.395903 23 H 6.213438 5.137478 4.466037 5.026128 6.241441 24 H 3.745038 2.809051 2.853442 3.899447 4.708225 25 H 1.108141 2.144111 3.322863 3.949270 3.474160 26 H 2.175439 2.841457 3.054746 2.789509 2.175600 27 H 2.751455 3.180758 3.004096 2.175471 1.107406 28 H 3.832819 3.252877 2.147470 1.108980 2.172461 29 H 5.316115 3.840843 3.440342 4.700696 5.978918 30 H 2.192489 1.089569 2.131087 3.503816 3.947231 6 7 8 9 10 6 C 0.000000 7 H 2.183374 0.000000 8 H 2.995436 4.397252 0.000000 9 H 2.178903 3.830350 2.382409 0.000000 10 H 1.104117 2.470996 3.937635 2.495981 0.000000 11 C 4.985761 5.388775 3.956386 5.918929 6.030059 12 C 5.313696 6.175003 3.428863 5.688332 6.372935 13 C 5.855396 6.579368 3.428465 5.797047 6.940459 14 C 5.285171 5.679231 3.012786 5.146213 6.358997 15 C 4.274199 4.400553 2.834095 4.706662 5.360379 16 C 5.036240 5.007450 3.915740 5.831928 6.111528 17 H 5.929635 6.212350 5.037407 6.983745 6.933570 18 H 4.619755 5.822230 2.720216 4.875005 5.628382 19 H 6.167790 7.161723 3.419331 5.758842 7.205580 20 H 5.107612 5.703166 2.549525 4.534427 6.118325 21 H 6.203015 6.324524 4.050929 6.059503 7.262866 22 H 6.849141 7.390247 4.517595 6.872549 7.945542 23 H 6.250118 7.176440 4.387145 6.627996 7.274919 24 H 4.204585 4.722845 3.757413 5.407392 5.185380 25 H 2.179985 1.769902 4.485781 4.327545 2.560568 26 H 1.106843 3.090192 2.839456 2.529716 1.770744 27 H 2.169391 2.643856 3.057743 1.769237 2.520923 28 H 3.465765 4.126889 1.774049 2.629831 4.314382 29 H 6.080961 5.872265 4.848752 6.815473 7.149135 30 H 3.463994 2.657508 4.130431 4.995589 4.331842 11 12 13 14 15 11 C 0.000000 12 C 1.581138 0.000000 13 C 2.673769 1.561881 0.000000 14 C 3.160196 2.674768 1.578490 0.000000 15 C 2.380870 2.643022 2.412736 1.501522 0.000000 16 C 1.490067 2.361794 2.565006 2.331066 1.378408 17 H 1.100040 2.232737 3.340997 4.018636 3.342709 18 H 2.181754 1.104791 2.176515 3.048667 2.928144 19 H 3.579310 2.175311 1.102437 2.196885 3.251749 20 H 4.006074 3.327695 2.224733 1.100684 2.179252 21 H 3.821091 3.477777 2.212165 1.103089 2.189514 22 H 3.051461 2.176738 1.105041 2.183371 3.055197 23 H 2.199221 1.101806 2.176290 3.579436 3.693330 24 H 1.102564 2.213400 3.464013 3.794213 2.760519 25 H 4.625295 5.557809 6.363094 5.862015 4.479738 26 H 4.561699 4.776156 5.532910 5.265669 4.321706 27 H 5.928937 6.051638 6.032096 5.005469 4.321202 28 H 4.787646 4.497900 4.018511 2.896317 2.805060 29 H 2.202153 2.944650 2.846741 2.661326 2.156620 30 H 3.127633 4.294035 4.803108 4.134331 2.634864 16 17 18 19 20 16 C 0.000000 17 H 2.171055 0.000000 18 H 3.021412 2.977365 0.000000 19 H 3.621941 4.248077 2.394465 0.000000 20 H 3.299512 4.951582 3.383031 2.342251 0.000000 21 H 2.739235 4.507371 4.039594 2.826377 1.765767 22 H 2.843163 3.404910 3.059366 1.772789 2.978804 23 H 3.193315 2.351248 1.776940 2.554916 4.236137 24 H 2.194472 1.771712 2.291867 4.228839 4.461714 25 H 4.714411 5.299178 5.163238 6.981441 6.072474 26 H 4.927846 5.457467 3.965749 5.785070 5.154366 27 H 5.475404 6.979312 5.490523 6.251038 4.519038 28 H 4.166409 5.872738 4.122476 4.139133 2.197668 29 H 1.084212 2.447975 3.817914 3.944652 3.737625 30 H 2.634632 3.797521 4.361166 5.664875 4.650729 21 22 23 24 25 21 H 0.000000 22 H 2.298741 0.000000 23 H 4.239977 2.392989 0.000000 24 H 4.591643 4.034931 2.842284 0.000000 25 H 6.638413 7.157359 6.408595 3.718986 0.000000 26 H 6.275123 6.541899 5.601826 3.697296 2.461675 27 H 5.724412 6.999483 7.107776 5.474505 3.793108 28 H 3.609959 4.950071 5.547875 4.750495 4.867425 29 H 2.641827 2.701764 3.548521 3.090802 5.656555 30 H 4.670325 5.373064 5.215194 2.724176 2.427129 26 27 28 29 30 26 H 0.000000 27 H 3.088211 0.000000 28 H 3.849435 2.374508 0.000000 29 H 6.009311 6.370149 4.923344 0.000000 30 H 3.721444 4.184259 4.153471 3.412195 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): 1.7527069 0.6323321 0.5669302 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 413.8860692012 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\TS IRC.chk" B after Tr= -0.000041 0.000306 -0.000091 Rot= 1.000000 -0.000060 0.000041 -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) = 0.682768709894E-01 A.U. after 12 cycles NFock= 11 Conv=0.56D-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=8.78D-03 Max=9.86D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.27D-03 Max=2.40D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.12D-04 Max=4.17D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.55D-05 Max=1.20D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.38D-05 Max=1.97D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.12D-06 Max=2.57D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.00D-07 Max=4.98D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 63 RMS=7.68D-08 Max=6.13D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 1 RMS=1.15D-08 Max=8.69D-08 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.52D-09 Max=8.37D-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 -0.000539133 0.000390724 -0.000150354 2 6 -0.000237525 -0.000411248 0.000462371 3 6 0.000074219 -0.000609472 0.000375942 4 6 0.000449230 -0.000506021 0.000545414 5 6 0.000301148 0.000378781 -0.000081795 6 6 -0.000705395 0.000619832 -0.000355527 7 1 0.000010337 0.000062628 -0.000035466 8 1 0.000006274 -0.000103008 0.000057231 9 1 0.000032124 0.000039230 -0.000012522 10 1 -0.000059196 0.000105681 -0.000086456 11 6 0.001151974 -0.000198286 -0.000400172 12 6 0.000139557 0.000054143 -0.000123057 13 6 -0.000666417 0.000592244 0.000285570 14 6 -0.000439283 -0.000060001 -0.000190761 15 6 -0.000003110 -0.000467827 0.000005975 16 6 0.000525182 -0.000057276 -0.000265778 17 1 0.000148848 0.000050274 -0.000049919 18 1 -0.000006329 -0.000062428 -0.000026281 19 1 -0.000161659 0.000028195 0.000021989 20 1 -0.000058956 -0.000009739 -0.000063844 21 1 -0.000021426 -0.000022714 -0.000007746 22 1 -0.000046172 0.000139129 0.000081086 23 1 0.000019951 0.000048784 -0.000006581 24 1 0.000140919 -0.000087991 -0.000045840 25 1 -0.000107342 0.000052923 -0.000022076 26 1 -0.000127924 0.000031060 -0.000014428 27 1 0.000079522 0.000062854 -0.000015406 28 1 0.000103865 -0.000046069 0.000089986 29 1 0.000031434 0.000039785 -0.000034940 30 1 -0.000034718 -0.000054188 0.000063383 ------------------------------------------------------------------- Cartesian Forces: Max 0.001151974 RMS 0.000277256 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 75 Maximum DWI gradient std dev = 0.010701823 at pt 72 Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17538 NET REACTION COORDINATE UP TO THIS POINT = 8.24252 # 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 -2.669260 -1.100553 -0.371016 2 6 0 -1.253290 -0.905717 -0.812645 3 6 0 -0.514401 0.180218 -0.496910 4 6 0 -1.084794 1.357884 0.250304 5 6 0 -2.596376 1.248969 0.512043 6 6 0 -3.011362 -0.194896 0.821471 7 1 0 -3.352838 -0.889499 -1.219934 8 1 0 -0.545470 1.456559 1.215453 9 1 0 -2.880268 1.915748 1.346225 10 1 0 -4.090625 -0.247209 1.048607 11 6 0 1.754065 -1.647457 0.360685 12 6 0 2.284208 -0.467629 1.270055 13 6 0 2.746443 0.830021 0.533769 14 6 0 1.827328 1.349497 -0.639721 15 6 0 0.895149 0.196386 -0.876647 16 6 0 1.651585 -0.953109 -0.953604 17 1 0 2.457635 -2.493021 0.346798 18 1 0 1.469453 -0.197600 1.965674 19 1 0 2.851887 1.632062 1.282787 20 1 0 1.301809 2.272490 -0.350924 21 1 0 2.445956 1.602986 -1.517152 22 1 0 3.752617 0.648827 0.114454 23 1 0 3.124430 -0.838614 1.878656 24 1 0 0.798774 -2.027041 0.759400 25 1 0 -2.839311 -2.161982 -0.102035 26 1 0 -2.483379 -0.552807 1.726037 27 1 0 -3.153159 1.609336 -0.374796 28 1 0 -0.878245 2.289210 -0.315284 29 1 0 2.507958 -1.030253 -1.614104 30 1 0 -0.836018 -1.722455 -1.400778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495984 0.000000 3 C 2.509909 1.350889 0.000000 4 C 2.990064 2.506420 1.506842 0.000000 5 C 2.511047 2.863799 2.548496 1.537936 0.000000 6 C 1.535992 2.503281 2.848447 2.539492 1.533853 7 H 1.110173 2.138749 3.118298 3.515160 2.853949 8 H 3.683231 3.192888 2.135930 1.110009 2.178094 9 H 3.477285 3.907485 3.465045 2.176231 1.105011 10 H 2.182614 3.456640 3.919272 3.499804 2.181566 11 C 4.516669 3.312260 3.036742 4.135623 5.228626 12 C 5.256478 4.128372 3.372549 3.965169 5.228900 13 C 5.820275 4.563276 3.481041 3.877805 5.359263 14 C 5.127792 3.821792 2.621317 3.045106 4.572288 15 C 3.826582 2.415475 1.459895 2.557199 3.902196 16 C 4.362436 2.908679 2.486865 3.778605 5.004242 17 H 5.360903 4.199382 4.085468 5.233315 6.290693 18 H 4.837809 3.953962 3.184767 3.447637 4.553742 19 H 6.378505 5.261525 4.075177 4.079051 5.515830 20 H 5.210299 4.103988 2.774443 2.625615 4.121669 21 H 5.898152 4.524859 3.439314 3.956030 5.446841 22 H 6.673569 5.323084 4.335989 4.890988 6.389675 23 H 6.220650 5.139264 4.463454 5.019332 6.241254 24 H 3.763440 2.817741 2.859150 3.907010 4.724455 25 H 1.108106 2.144442 3.323708 3.948662 3.474291 26 H 2.175364 2.842986 3.058708 2.790084 2.175534 27 H 2.752757 3.182248 3.003387 2.175341 1.107409 28 H 3.834232 3.255086 2.147840 1.109018 2.172221 29 H 5.324829 3.847705 3.442095 4.699690 5.980768 30 H 2.192704 1.089531 2.130863 3.503776 3.948051 6 7 8 9 10 6 C 0.000000 7 H 2.183211 0.000000 8 H 2.993852 4.395044 0.000000 9 H 2.178846 3.831175 2.383115 0.000000 10 H 1.104145 2.470454 3.936850 2.496382 0.000000 11 C 5.003154 5.399381 3.956438 5.928301 6.049325 12 C 5.321529 6.176917 3.422361 5.688418 6.382486 13 C 5.855386 6.575215 3.419639 5.787812 6.940532 14 C 5.285182 5.673082 3.013851 5.140630 6.357836 15 C 4.277562 4.397998 2.835542 4.706499 5.362958 16 C 5.046667 5.011908 3.916421 5.835858 6.122101 17 H 5.951187 6.227964 5.037101 6.994949 6.958155 18 H 4.624598 5.820765 2.712745 4.875451 5.635418 19 H 6.158594 7.149860 3.402553 5.739521 7.196178 20 H 5.105482 5.693776 2.555723 4.527399 6.114402 21 H 6.203536 6.318768 4.054282 6.055197 7.261765 22 H 6.852966 7.391517 4.509787 6.864219 7.949337 23 H 6.259389 7.180449 4.379020 6.627698 7.286684 24 H 4.228208 4.737895 3.761708 5.424509 5.211302 25 H 2.179884 1.769922 4.482335 4.327473 2.560492 26 H 1.106845 3.089994 2.837911 2.528940 1.770746 27 H 2.169427 2.645431 3.058149 1.769257 2.520253 28 H 3.466004 4.128703 1.774036 2.628342 4.314279 29 H 6.090381 5.875723 4.849129 6.817290 7.158526 30 H 3.464671 2.657236 4.127373 4.996149 4.332240 11 12 13 14 15 11 C 0.000000 12 C 1.581139 0.000000 13 C 2.674447 1.561945 0.000000 14 C 3.160365 2.675431 1.578514 0.000000 15 C 2.380858 2.641729 2.412065 1.501584 0.000000 16 C 1.489958 2.362322 2.567206 2.330537 1.378208 17 H 1.100083 2.232643 3.340805 4.016896 3.342319 18 H 2.181532 1.104820 2.176479 3.051174 2.926404 19 H 3.579209 2.175115 1.102460 2.196726 3.248560 20 H 4.009601 3.331806 2.224942 1.100677 2.179899 21 H 3.817115 3.475937 2.212249 1.103107 2.189469 22 H 3.054138 2.176720 1.105007 2.183222 3.058121 23 H 2.199174 1.101815 2.176220 3.579458 3.692237 24 H 1.102560 2.213379 3.465130 3.796902 2.762167 25 H 4.645207 5.568116 6.368436 5.864905 4.484208 26 H 4.584581 4.790101 5.539382 5.272358 4.330093 27 H 5.935358 6.048494 6.019811 4.994291 4.317068 28 H 4.783653 4.484927 3.998561 2.882437 2.799994 29 H 2.202064 2.947030 2.851465 2.660055 2.156303 30 H 3.133194 4.294618 4.805375 4.136363 2.636969 16 17 18 19 20 16 C 0.000000 17 H 2.170735 0.000000 18 H 3.020952 2.977621 0.000000 19 H 3.622884 4.248273 2.392723 0.000000 20 H 3.300008 4.953064 3.390586 2.341346 0.000000 21 H 2.735368 4.500191 4.040513 2.829362 1.765615 22 H 2.849787 3.406196 3.058805 1.772870 2.976460 23 H 3.194383 2.351228 1.776913 2.556086 4.239332 24 H 2.194311 1.771778 2.291673 4.228267 4.468985 25 H 4.728075 5.326226 5.167172 6.978699 6.072509 26 H 4.943546 5.484556 3.975988 5.782317 5.159818 27 H 5.476012 6.987921 5.487381 6.229661 4.504118 28 H 4.161746 5.868235 4.110800 4.110908 2.180410 29 H 1.084245 2.446908 3.819243 3.949454 3.736112 30 H 2.641973 3.807354 4.355844 5.661709 4.651030 21 22 23 24 25 21 H 0.000000 22 H 2.297808 0.000000 23 H 4.237128 2.391549 0.000000 24 H 4.590533 4.037500 2.841438 0.000000 25 H 6.641656 7.169451 6.421888 3.741115 0.000000 26 H 6.282043 6.552005 5.617161 3.725625 2.461297 27 H 5.714465 6.989397 7.104831 5.488844 3.794172 28 H 3.600792 4.931573 5.533359 4.753668 4.868713 29 H 2.635753 2.712268 3.551920 3.090051 5.671019 30 H 4.673698 5.382794 5.217375 2.726112 2.427571 26 27 28 29 30 26 H 0.000000 27 H 3.088198 0.000000 28 H 3.849741 2.375079 0.000000 29 H 6.024778 6.368011 4.916517 0.000000 30 H 3.722748 4.186002 4.156144 3.421524 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): 1.7532402 0.6319085 0.5663672 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 413.8453170448 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\TS IRC.chk" B after Tr= -0.000039 0.000298 -0.000094 Rot= 1.000000 -0.000059 0.000042 -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) = 0.681264375673E-01 A.U. after 12 cycles NFock= 11 Conv=0.57D-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=8.78D-03 Max=9.85D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.27D-03 Max=2.39D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.12D-04 Max=4.16D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.56D-05 Max=1.20D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.38D-05 Max=1.96D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.12D-06 Max=2.56D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.00D-07 Max=5.05D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 61 RMS=7.68D-08 Max=6.09D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 1 RMS=1.15D-08 Max=8.49D-08 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.52D-09 Max=8.33D-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 -0.000479176 0.000343929 -0.000125085 2 6 -0.000217528 -0.000365552 0.000421397 3 6 0.000068883 -0.000551871 0.000357189 4 6 0.000412754 -0.000477028 0.000544231 5 6 0.000272946 0.000347697 -0.000103971 6 6 -0.000661313 0.000580945 -0.000343270 7 1 0.000010009 0.000051405 -0.000031601 8 1 0.000000348 -0.000100473 0.000055515 9 1 0.000026103 0.000037638 -0.000016689 10 1 -0.000053454 0.000098578 -0.000083887 11 6 0.001050977 -0.000172185 -0.000364650 12 6 0.000142977 0.000049743 -0.000119941 13 6 -0.000606146 0.000536911 0.000250095 14 6 -0.000399257 -0.000057344 -0.000178850 15 6 -0.000005496 -0.000424667 0.000009383 16 6 0.000467207 -0.000051922 -0.000242349 17 1 0.000134145 0.000047668 -0.000045893 18 1 -0.000002324 -0.000057232 -0.000024031 19 1 -0.000147574 0.000022775 0.000017396 20 1 -0.000053626 -0.000009641 -0.000058585 21 1 -0.000019760 -0.000021030 -0.000007447 22 1 -0.000045069 0.000127584 0.000073733 23 1 0.000019692 0.000044520 -0.000008045 24 1 0.000130363 -0.000078268 -0.000041273 25 1 -0.000093812 0.000047516 -0.000016417 26 1 -0.000121930 0.000032180 -0.000014633 27 1 0.000077542 0.000054781 -0.000018096 28 1 0.000098395 -0.000044848 0.000092766 29 1 0.000026395 0.000035567 -0.000032453 30 1 -0.000032273 -0.000047375 0.000055462 ------------------------------------------------------------------- Cartesian Forces: Max 0.001050977 RMS 0.000254776 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 74 Maximum DWI gradient std dev = 0.011693367 at pt 72 Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17538 NET REACTION COORDINATE UP TO THIS POINT = 8.41790 # 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 -2.673721 -1.097377 -0.372096 2 6 0 -1.255205 -0.909075 -0.808742 3 6 0 -0.513750 0.175041 -0.493492 4 6 0 -1.080836 1.353274 0.255606 5 6 0 -2.593897 1.252306 0.510938 6 6 0 -3.017641 -0.189444 0.818127 7 1 0 -3.352563 -0.883807 -1.224264 8 1 0 -0.544644 1.444989 1.223241 9 1 0 -2.877739 1.920254 1.344230 10 1 0 -4.098412 -0.236293 1.039348 11 6 0 1.763902 -1.649007 0.357253 12 6 0 2.285638 -0.467192 1.268901 13 6 0 2.740682 0.834998 0.536018 14 6 0 1.823544 1.348968 -0.641465 15 6 0 0.894992 0.192490 -0.876565 16 6 0 1.655915 -0.953646 -0.955937 17 1 0 2.473785 -2.489304 0.341579 18 1 0 1.468282 -0.203639 1.963998 19 1 0 2.835778 1.636924 1.286578 20 1 0 1.295621 2.272036 -0.357323 21 1 0 2.443830 1.600651 -1.518265 22 1 0 3.750322 0.662498 0.121485 23 1 0 3.127404 -0.833900 1.877976 24 1 0 0.811561 -2.036412 0.755492 25 1 0 -2.849802 -2.157806 -0.103169 26 1 0 -2.496472 -0.549794 1.725674 27 1 0 -3.145055 1.615968 -0.378070 28 1 0 -0.866660 2.285729 -0.305341 29 1 0 2.511355 -1.026397 -1.618192 30 1 0 -0.839321 -1.727854 -1.394955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496097 0.000000 3 C 2.509833 1.350720 0.000000 4 C 2.989479 2.506285 1.506973 0.000000 5 C 2.511400 2.864475 2.548802 1.537772 0.000000 6 C 1.535986 2.504147 2.850029 2.539217 1.533808 7 H 1.110238 2.138272 3.116737 3.515009 2.854729 8 H 3.679905 3.189901 2.135625 1.110059 2.178060 9 H 3.477570 3.908070 3.465752 2.176105 1.105033 10 H 2.182518 3.457152 3.920281 3.499534 2.181446 11 C 4.530866 3.319948 3.039510 4.137216 5.237523 12 C 5.261677 4.129095 3.369728 3.959041 5.228866 13 C 5.820181 4.562596 3.476602 3.866684 5.350936 14 C 5.126651 3.821705 2.619721 3.039766 4.566307 15 C 3.828049 2.416897 1.460001 2.555999 3.901375 16 C 4.371187 2.915179 2.489022 3.778825 5.007878 17 H 5.379927 4.210193 4.089186 5.235277 6.301565 18 H 4.838625 3.950076 3.179797 3.441015 4.553291 19 H 6.370414 5.254390 4.065106 4.059953 5.498265 20 H 5.206615 4.102433 2.773040 2.620564 4.113645 21 H 5.897659 4.526036 3.439447 3.953616 5.442215 22 H 6.679005 5.328270 4.335679 4.882135 6.383468 23 H 6.227784 5.141144 4.460922 5.012494 6.241341 24 H 3.781592 2.826524 2.864775 3.914208 4.740529 25 H 1.108078 2.144739 3.324406 3.947866 3.474403 26 H 2.175294 2.844836 3.062886 2.790482 2.175463 27 H 2.753985 3.183215 3.002226 2.175214 1.107412 28 H 3.836057 3.257477 2.148244 1.109057 2.172010 29 H 5.333180 3.854341 3.443786 4.698701 5.982414 30 H 2.192891 1.089498 2.130644 3.503717 3.948711 6 7 8 9 10 6 C 0.000000 7 H 2.183043 0.000000 8 H 2.991857 4.392947 0.000000 9 H 2.178803 3.832151 2.384083 0.000000 10 H 1.104174 2.469718 3.935708 2.496736 0.000000 11 C 5.020546 5.409708 3.956277 5.937894 6.068586 12 C 5.329644 6.178895 3.415994 5.689116 6.392347 13 C 5.855540 6.571189 3.411412 5.779070 6.940765 14 C 5.285280 5.667188 3.015735 5.135311 6.356708 15 C 4.280953 4.395570 2.837339 4.706443 5.365507 16 C 5.057018 5.016146 3.917234 5.839870 6.132539 17 H 5.972621 6.243061 5.036556 7.006306 6.982600 18 H 4.629981 5.819638 2.705285 4.876775 5.643060 19 H 6.149600 7.138205 3.386458 5.720828 7.187006 20 H 5.103410 5.684764 2.562960 4.520616 6.110483 21 H 6.204098 6.313250 4.058455 6.051043 7.260625 22 H 6.856853 7.392771 4.502542 6.856256 7.953170 23 H 6.268986 7.184453 4.371035 6.628122 7.298825 24 H 4.251824 4.752669 3.765400 5.441761 5.237255 25 H 2.179772 1.769943 4.478086 4.327392 2.560583 26 H 1.106847 3.089756 2.835707 2.528240 1.770745 27 H 2.169478 2.647259 3.058688 1.769284 2.519690 28 H 3.466322 4.131597 1.774008 2.626614 4.314280 29 H 6.099667 5.878864 4.849806 6.819167 7.167691 30 H 3.465475 2.656678 4.124163 4.996697 4.332697 11 12 13 14 15 11 C 0.000000 12 C 1.581137 0.000000 13 C 2.675133 1.562012 0.000000 14 C 3.160513 2.676091 1.578535 0.000000 15 C 2.380845 2.640473 2.411385 1.501639 0.000000 16 C 1.489851 2.362856 2.569416 2.330026 1.378017 17 H 1.100126 2.232546 3.340662 4.015160 3.341927 18 H 2.181309 1.104849 2.176441 3.053725 2.924787 19 H 3.579093 2.174919 1.102483 2.196562 3.245339 20 H 4.013040 3.335882 2.225161 1.100679 2.180511 21 H 3.813154 3.474089 2.212335 1.103122 2.189428 22 H 3.056878 2.176708 1.104973 2.183073 3.061032 23 H 2.199121 1.101825 2.176149 3.579461 3.691156 24 H 1.102557 2.213356 3.466219 3.799525 2.763797 25 H 4.664455 5.577948 6.373300 5.867486 4.488376 26 H 4.607780 4.804586 5.546234 5.279316 4.338740 27 H 5.941265 6.045205 6.007277 4.982734 4.312398 28 H 4.779230 4.471442 3.978118 2.868396 2.794882 29 H 2.201979 2.949400 2.856222 2.658842 2.155997 30 H 3.138984 4.295435 4.807628 4.138288 2.638994 16 17 18 19 20 16 C 0.000000 17 H 2.170416 0.000000 18 H 3.020552 2.977841 0.000000 19 H 3.623810 4.248508 2.390945 0.000000 20 H 3.300481 4.954482 3.398134 2.340483 0.000000 21 H 2.731567 4.493067 4.041450 2.832328 1.765482 22 H 2.856448 3.407615 3.058227 1.772947 2.974127 23 H 3.195416 2.351190 1.776884 2.557298 4.242504 24 H 2.194152 1.771841 2.291468 4.227636 4.476092 25 H 4.741171 5.352408 5.170861 6.975471 6.072284 26 H 4.959481 5.511884 3.986966 5.779916 5.165421 27 H 5.475962 6.995893 5.484445 6.208209 4.488926 28 H 4.156947 5.863277 4.098635 4.082058 2.162949 29 H 1.084275 2.445856 3.820604 3.954266 3.734630 30 H 2.649214 3.817332 4.350957 5.658507 4.651213 21 22 23 24 25 21 H 0.000000 22 H 2.296918 0.000000 23 H 4.234238 2.390083 0.000000 24 H 4.589390 4.040098 2.840622 0.000000 25 H 6.644625 7.180963 6.434646 3.762661 0.000000 26 H 6.289208 6.562431 5.633107 3.754247 2.460735 27 H 5.704026 6.978889 7.101785 5.502696 3.795276 28 H 3.591637 4.912594 5.518289 4.756333 4.870189 29 H 2.629815 2.722844 3.555244 3.089305 5.684838 30 H 4.676882 5.392420 5.219783 2.728561 2.428087 26 27 28 29 30 26 H 0.000000 27 H 3.088191 0.000000 28 H 3.849871 2.375911 0.000000 29 H 6.040440 6.365137 4.909658 0.000000 30 H 3.724555 4.187077 4.158949 3.430583 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): 1.7538631 0.6314819 0.5658000 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 413.8054738529 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\TS IRC.chk" B after Tr= -0.000037 0.000288 -0.000096 Rot= 1.000000 -0.000058 0.000043 -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) = 0.679882985638E-01 A.U. after 12 cycles NFock= 11 Conv=0.60D-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=8.78D-03 Max=9.83D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.27D-03 Max=2.39D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.11D-04 Max=4.15D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.57D-05 Max=1.20D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.37D-05 Max=1.96D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.11D-06 Max=2.54D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.01D-07 Max=5.12D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 61 RMS=7.67D-08 Max=6.06D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 1 RMS=1.14D-08 Max=8.30D-08 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.52D-09 Max=8.28D-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 -0.000423279 0.000299340 -0.000101695 2 6 -0.000198139 -0.000322159 0.000381349 3 6 0.000063506 -0.000496596 0.000338168 4 6 0.000376965 -0.000448301 0.000540635 5 6 0.000246350 0.000317636 -0.000123843 6 6 -0.000617755 0.000542117 -0.000330644 7 1 0.000009479 0.000040993 -0.000027935 8 1 -0.000005540 -0.000097692 0.000053015 9 1 0.000020657 0.000035964 -0.000020586 10 1 -0.000047689 0.000091532 -0.000081157 11 6 0.000951779 -0.000147576 -0.000329710 12 6 0.000146701 0.000045984 -0.000116468 13 6 -0.000545823 0.000483619 0.000215435 14 6 -0.000361243 -0.000053779 -0.000166148 15 6 -0.000007676 -0.000382753 0.000012614 16 6 0.000412113 -0.000046684 -0.000219229 17 1 0.000119838 0.000044738 -0.000041897 18 1 0.000001504 -0.000052012 -0.000021713 19 1 -0.000133459 0.000017864 0.000013135 20 1 -0.000048656 -0.000009470 -0.000053161 21 1 -0.000018314 -0.000019123 -0.000007134 22 1 -0.000043619 0.000116154 0.000066289 23 1 0.000019544 0.000040388 -0.000009446 24 1 0.000119665 -0.000068848 -0.000036786 25 1 -0.000081196 0.000042241 -0.000011176 26 1 -0.000115886 0.000033085 -0.000015026 27 1 0.000075547 0.000046966 -0.000020139 28 1 0.000092658 -0.000044204 0.000095250 29 1 0.000021772 0.000031532 -0.000029897 30 1 -0.000029802 -0.000040958 0.000047900 ------------------------------------------------------------------- Cartesian Forces: Max 0.000951779 RMS 0.000233094 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 = 0.000000004 at pt 74 Maximum DWI gradient std dev = 0.012885285 at pt 72 Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17537 NET REACTION COORDINATE UP TO THIS POINT = 8.59328 # 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 -2.678016 -1.094378 -0.373049 2 6 0 -1.257104 -0.912303 -0.804897 3 6 0 -0.513095 0.169954 -0.489963 4 6 0 -1.076883 1.348525 0.261343 5 6 0 -2.591479 1.255634 0.509534 6 6 0 -3.024045 -0.183899 0.814608 7 1 0 -3.352244 -0.878888 -1.228476 8 1 0 -0.544282 1.432707 1.231697 9 1 0 -2.875681 1.924966 1.341617 10 1 0 -4.106324 -0.225238 1.029613 11 6 0 1.773608 -1.650449 0.353877 12 6 0 2.287240 -0.466754 1.267678 13 6 0 2.735033 0.839884 0.538109 14 6 0 1.819803 1.348433 -0.643229 15 6 0 0.894803 0.188669 -0.876441 16 6 0 1.660074 -0.954174 -0.958241 17 1 0 2.489611 -2.485556 0.336390 18 1 0 1.467510 -0.209612 1.962424 19 1 0 2.819927 1.641600 1.290149 20 1 0 1.289499 2.271542 -0.363636 21 1 0 2.441668 1.598354 -1.519432 22 1 0 3.747980 0.676039 0.128250 23 1 0 3.130622 -0.829267 1.877048 24 1 0 0.824253 -2.045463 0.751762 25 1 0 -2.859690 -2.153762 -0.103815 26 1 0 -2.509975 -0.546453 1.725323 27 1 0 -3.136535 1.622317 -0.381996 28 1 0 -0.854642 2.282280 -0.294360 29 1 0 2.514484 -1.022675 -1.622323 30 1 0 -0.842656 -1.732927 -1.389495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496207 0.000000 3 C 2.509798 1.350560 0.000000 4 C 2.988956 2.506131 1.507099 0.000000 5 C 2.511772 2.865003 2.548995 1.537605 0.000000 6 C 1.535981 2.505085 2.851663 2.538871 1.533766 7 H 1.110303 2.137790 3.115483 3.515422 2.855805 8 H 3.676165 3.186677 2.135329 1.110108 2.178048 9 H 3.477871 3.908633 3.466492 2.175994 1.105052 10 H 2.182413 3.457679 3.921298 3.499211 2.181334 11 C 4.544732 3.327586 3.042194 4.138563 5.246288 12 C 5.266846 4.129946 3.366983 3.952882 5.229083 13 C 5.820024 4.561906 3.472186 3.855648 5.342789 14 C 5.125495 3.821573 2.618151 3.034640 4.560360 15 C 3.829445 2.418256 1.460101 2.554871 3.900450 16 C 4.379627 2.921505 2.491107 3.778987 5.011319 17 H 5.398430 4.220845 4.092779 5.236954 6.312207 18 H 4.839693 3.946564 3.175070 3.434444 4.553376 19 H 6.362326 5.247269 4.055069 4.040974 5.481027 20 H 5.202949 4.100825 2.771638 2.615783 4.105665 21 H 5.897132 4.527126 3.439587 3.951427 5.437530 22 H 6.684243 5.333335 4.335328 4.873321 6.377308 23 H 6.234861 5.143137 4.458459 5.005635 6.241743 24 H 3.799428 2.835363 2.870271 3.920968 4.756379 25 H 1.108056 2.144999 3.324947 3.946867 3.474495 26 H 2.175229 2.847024 3.067289 2.790687 2.175386 27 H 2.755132 3.183616 3.000576 2.175089 1.107415 28 H 3.838321 3.260060 2.148683 1.109097 2.171831 29 H 5.341150 3.860731 3.445409 4.697734 5.983842 30 H 2.193047 1.089470 2.130429 3.503638 3.949201 6 7 8 9 10 6 C 0.000000 7 H 2.182869 0.000000 8 H 2.989415 4.390965 0.000000 9 H 2.178775 3.833286 2.385335 0.000000 10 H 1.104203 2.468777 3.934179 2.497039 0.000000 11 C 5.037908 5.419732 3.955886 5.947698 6.087811 12 C 5.338073 6.180972 3.409804 5.690479 6.402551 13 C 5.855899 6.567338 3.403881 5.770887 6.941197 14 C 5.285469 5.661584 3.018501 5.130260 6.355613 15 C 4.284370 4.393292 2.839515 4.706492 5.368019 16 C 5.067276 5.020162 3.918191 5.843960 6.142822 17 H 5.993890 6.257591 5.035759 7.017802 7.006850 18 H 4.635969 5.818917 2.697866 4.879051 5.651372 19 H 6.140895 7.126852 3.371195 5.702885 7.178156 20 H 5.101383 5.676172 2.571281 4.514059 6.106550 21 H 6.204690 6.307994 4.063502 6.047022 7.259429 22 H 6.860823 7.394030 4.495959 6.848720 7.957062 23 H 6.278949 7.188483 4.363246 6.629341 7.311387 24 H 4.275367 4.767112 3.768407 5.459098 5.263175 25 H 2.179650 1.769965 4.472971 4.327303 2.560852 26 H 1.106849 3.089475 2.832789 2.527624 1.770740 27 H 2.169547 2.649356 3.059369 1.769318 2.519244 28 H 3.466722 4.135646 1.773964 2.624632 4.314393 29 H 6.108804 5.881691 4.850812 6.821100 7.176613 30 H 3.466413 2.655812 4.120791 4.997234 4.333214 11 12 13 14 15 11 C 0.000000 12 C 1.581134 0.000000 13 C 2.675825 1.562079 0.000000 14 C 3.160640 2.676746 1.578553 0.000000 15 C 2.380826 2.639262 2.410701 1.501687 0.000000 16 C 1.489746 2.363394 2.571624 2.329538 1.377832 17 H 1.100168 2.232446 3.340580 4.013449 3.341534 18 H 2.181085 1.104877 2.176403 3.056312 2.923316 19 H 3.578963 2.174723 1.102506 2.196394 3.242102 20 H 4.016366 3.339901 2.225389 1.100692 2.181081 21 H 3.809240 3.472247 2.212423 1.103135 2.189392 22 H 3.059673 2.176702 1.104939 2.182925 3.063911 23 H 2.199063 1.101835 2.176077 3.579444 3.690092 24 H 1.102554 2.213329 3.467270 3.802059 2.765388 25 H 4.682975 5.587296 6.377688 5.869752 4.492233 26 H 4.631280 4.819654 5.553514 5.286550 4.347654 27 H 5.946597 6.041770 5.994507 4.970768 4.307147 28 H 4.774334 4.457418 3.957181 2.854196 2.789729 29 H 2.201900 2.951744 2.860985 2.657698 2.155704 30 H 3.144994 4.296512 4.809873 4.140094 2.640932 16 17 18 19 20 16 C 0.000000 17 H 2.170100 0.000000 18 H 3.020222 2.978020 0.000000 19 H 3.624716 4.248787 2.389137 0.000000 20 H 3.300928 4.955834 3.405638 2.339667 0.000000 21 H 2.727860 4.486056 4.042406 2.835259 1.765372 22 H 2.863112 3.409179 3.057632 1.773019 2.971819 23 H 3.196401 2.351131 1.776852 2.558548 4.245635 24 H 2.193997 1.771901 2.291252 4.226940 4.482979 25 H 4.753664 5.377628 5.174333 6.971798 6.071787 26 H 4.975647 5.539415 3.998758 5.777960 5.171156 27 H 5.475201 7.003158 5.481743 6.186751 4.473434 28 H 4.152008 5.857827 4.085951 4.052604 2.145287 29 H 1.084303 2.444830 3.821994 3.959059 3.733195 30 H 2.656331 3.827418 4.346576 5.655303 4.651263 21 22 23 24 25 21 H 0.000000 22 H 2.296077 0.000000 23 H 4.231321 2.388592 0.000000 24 H 4.588220 4.042713 2.839849 0.000000 25 H 6.647311 7.191866 6.446855 3.783540 0.000000 26 H 6.296618 6.573213 5.649720 3.783111 2.459977 27 H 5.693038 6.967951 7.098648 5.515965 3.796420 28 H 3.582487 4.893132 5.502642 4.758406 4.871858 29 H 2.624058 2.733431 3.558459 3.088569 5.697980 30 H 4.679861 5.401908 5.222437 2.731528 2.428683 26 27 28 29 30 26 H 0.000000 27 H 3.088193 0.000000 28 H 3.849803 2.377029 0.000000 29 H 6.056295 6.361479 4.902778 0.000000 30 H 3.726897 4.187434 4.161894 3.439340 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): 1.7545854 0.6310507 0.5652275 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 413.7665389987 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\TS IRC.chk" B after Tr= -0.000035 0.000278 -0.000098 Rot= 1.000000 -0.000057 0.000043 -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) = 0.678619803946E-01 A.U. after 12 cycles NFock= 11 Conv=0.57D-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=8.78D-03 Max=9.82D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.27D-03 Max=2.38D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.11D-04 Max=4.14D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.57D-05 Max=1.20D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.37D-05 Max=1.95D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.11D-06 Max=2.53D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.01D-07 Max=5.19D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 61 RMS=7.66D-08 Max=6.02D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 1 RMS=1.14D-08 Max=8.12D-08 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.52D-09 Max=8.26D-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 -0.000371577 0.000257300 -0.000080390 2 6 -0.000179424 -0.000281265 0.000342563 3 6 0.000058086 -0.000443828 0.000319051 4 6 0.000341799 -0.000419756 0.000534329 5 6 0.000221414 0.000288696 -0.000141056 6 6 -0.000574985 0.000503464 -0.000317734 7 1 0.000008804 0.000031452 -0.000024471 8 1 -0.000011373 -0.000094598 0.000049646 9 1 0.000015843 0.000034160 -0.000024171 10 1 -0.000041921 0.000084566 -0.000078291 11 6 0.000855142 -0.000124600 -0.000295575 12 6 0.000150571 0.000042837 -0.000112618 13 6 -0.000485779 0.000432494 0.000181757 14 6 -0.000325266 -0.000049459 -0.000152767 15 6 -0.000009665 -0.000342325 0.000015787 16 6 0.000360095 -0.000041580 -0.000196521 17 1 0.000106047 0.000041518 -0.000037968 18 1 0.000005080 -0.000046800 -0.000019340 19 1 -0.000119379 0.000013487 0.000009224 20 1 -0.000044043 -0.000009209 -0.000047603 21 1 -0.000017080 -0.000017036 -0.000006839 22 1 -0.000041767 0.000104922 0.000058777 23 1 0.000019492 0.000036429 -0.000010754 24 1 0.000108917 -0.000059815 -0.000032401 25 1 -0.000069541 0.000037175 -0.000006411 26 1 -0.000109845 0.000033762 -0.000015623 27 1 0.000073531 0.000039454 -0.000021436 28 1 0.000086584 -0.000044190 0.000097367 29 1 0.000017561 0.000027710 -0.000027295 30 1 -0.000027321 -0.000034964 0.000040764 ------------------------------------------------------------------- Cartesian Forces: Max 0.000855142 RMS 0.000212306 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 = 0.000000004 at pt 74 Maximum DWI gradient std dev = 0.014352341 at pt 72 Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17537 NET REACTION COORDINATE UP TO THIS POINT = 8.76865 # 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 -2.682141 -1.091573 -0.373871 2 6 0 -1.258985 -0.915392 -0.801125 3 6 0 -0.512441 0.164965 -0.486316 4 6 0 -1.072947 1.343627 0.267539 5 6 0 -2.589128 1.258950 0.507810 6 6 0 -3.030580 -0.178263 0.810898 7 1 0 -3.351896 -0.874792 -1.232563 8 1 0 -0.544435 1.419671 1.240850 9 1 0 -2.874118 1.929895 1.338344 10 1 0 -4.114365 -0.214047 1.019370 11 6 0 1.783146 -1.651776 0.350571 12 6 0 2.289043 -0.466311 1.266383 13 6 0 2.729539 0.844665 0.540014 14 6 0 1.816106 1.347903 -0.645003 15 6 0 0.894579 0.184937 -0.876267 16 6 0 1.664047 -0.954692 -0.960507 17 1 0 2.505040 -2.481809 0.331249 18 1 0 1.467194 -0.215483 1.960976 19 1 0 2.804447 1.646081 1.293467 20 1 0 1.283441 2.271003 -0.369804 21 1 0 2.439443 1.596134 -1.520653 22 1 0 3.745613 0.689398 0.134674 23 1 0 3.134123 -0.824727 1.875842 24 1 0 0.836793 -2.054139 0.748240 25 1 0 -2.868943 -2.149872 -0.103942 26 1 0 -2.523909 -0.542774 1.724974 27 1 0 -3.127577 1.628357 -0.386610 28 1 0 -0.842185 2.278852 -0.282269 29 1 0 2.517335 -1.019100 -1.626479 30 1 0 -0.846017 -1.737649 -1.384431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496315 0.000000 3 C 2.509807 1.350409 0.000000 4 C 2.988497 2.505957 1.507219 0.000000 5 C 2.512164 2.865371 2.549063 1.537435 0.000000 6 C 1.535977 2.506098 2.853348 2.538448 1.533728 7 H 1.110368 2.137303 3.114560 3.516432 2.857195 8 H 3.671983 3.183200 2.135044 1.110154 2.178061 9 H 3.478190 3.909174 3.467258 2.175902 1.105067 10 H 2.182301 3.458219 3.922320 3.498831 2.181228 11 C 4.558227 3.335149 3.044773 4.139637 5.254886 12 C 5.272007 4.130951 3.364338 3.946712 5.229580 13 C 5.819836 4.561226 3.467821 3.844751 5.334875 14 C 5.124333 3.821396 2.616612 3.029749 4.554446 15 C 3.830771 2.419547 1.460193 2.553823 3.899409 16 C 4.387736 2.927638 2.493108 3.779087 5.014545 17 H 5.416346 4.231290 4.096220 5.238321 6.322579 18 H 4.841077 3.943491 3.170636 3.427954 4.554052 19 H 6.354323 5.240224 4.045131 4.022213 5.464228 20 H 5.199306 4.099156 2.770228 2.611283 4.097713 21 H 5.896567 4.528118 3.439726 3.949465 5.432760 22 H 6.689283 5.338265 4.334938 4.864586 6.371230 23 H 6.241903 5.145267 4.456087 4.998784 6.242502 24 H 3.816879 2.844215 2.875584 3.927212 4.771928 25 H 1.108040 2.145220 3.325324 3.945647 3.474565 26 H 2.175171 2.849570 3.071921 2.790684 2.175305 27 H 2.756192 3.183413 2.998399 2.174968 1.107418 28 H 3.841042 3.262841 2.149160 1.109138 2.171690 29 H 5.348722 3.866854 3.446958 4.696797 5.985037 30 H 2.193171 1.089448 2.130217 3.503536 3.949509 6 7 8 9 10 6 C 0.000000 7 H 2.182689 0.000000 8 H 2.986498 4.389096 0.000000 9 H 2.178763 3.834593 2.386893 0.000000 10 H 1.104232 2.467620 3.932236 2.497287 0.000000 11 C 5.055205 5.429426 3.955251 5.957698 6.106962 12 C 5.346852 6.183185 3.403847 5.692557 6.413133 13 C 5.856512 6.563720 3.397162 5.763335 6.941878 14 C 5.285755 5.656310 3.022209 5.125484 6.354550 15 C 4.287810 4.391186 2.842097 4.706640 5.370488 16 C 5.077425 5.023951 3.919306 5.848119 6.152927 17 H 6.014938 6.271500 5.034701 7.029418 7.030845 18 H 4.642633 5.818677 2.690531 4.882347 5.660426 19 H 6.132589 7.115911 3.356940 5.685831 7.169739 20 H 5.099387 5.668044 2.580718 4.507707 6.102588 21 H 6.205302 6.303021 4.069467 6.043111 7.258158 22 H 6.864905 7.395314 4.490149 6.841674 7.961040 23 H 6.289324 7.192575 4.355723 6.631426 7.324415 24 H 4.298769 4.781166 3.770651 5.476459 5.288990 25 H 2.179519 1.769988 4.466927 4.327206 2.561313 26 H 1.106851 3.089146 2.829113 2.527097 1.770731 27 H 2.169633 2.651737 3.060196 1.769359 2.518924 28 H 3.467204 4.140915 1.773906 2.622387 4.314623 29 H 6.117776 5.884204 4.852176 6.823086 7.185267 30 H 3.467488 2.654622 4.117247 4.997757 4.333789 11 12 13 14 15 11 C 0.000000 12 C 1.581129 0.000000 13 C 2.676522 1.562148 0.000000 14 C 3.160748 2.677394 1.578567 0.000000 15 C 2.380798 2.638106 2.410016 1.501728 0.000000 16 C 1.489643 2.363932 2.573815 2.329079 1.377654 17 H 1.100209 2.232344 3.340571 4.011782 3.341140 18 H 2.180863 1.104903 2.176364 3.058928 2.922015 19 H 3.578822 2.174529 1.102529 2.196223 3.238872 20 H 4.019557 3.343835 2.225625 1.100717 2.181603 21 H 3.805407 3.470428 2.212512 1.103145 2.189364 22 H 3.062513 2.176701 1.104905 2.182779 3.066738 23 H 2.199000 1.101846 2.176004 3.579406 3.689050 24 H 1.102552 2.213300 3.468273 3.804480 2.766916 25 H 4.700703 5.596157 6.381609 5.871700 4.495766 26 H 4.655060 4.835354 5.561280 5.294070 4.356842 27 H 5.951294 6.038194 5.981523 4.958369 4.301275 28 H 4.768929 4.442840 3.935766 2.839851 2.784540 29 H 2.201827 2.954038 2.865719 2.656637 2.155426 30 H 3.151206 4.297873 4.812114 4.141773 2.642771 16 17 18 19 20 16 C 0.000000 17 H 2.169791 0.000000 18 H 3.019974 2.978149 0.000000 19 H 3.625594 4.249116 2.387307 0.000000 20 H 3.301348 4.957116 3.413050 2.338902 0.000000 21 H 2.724283 4.479226 4.043385 2.838132 1.765287 22 H 2.869734 3.410897 3.057022 1.773087 2.969556 23 H 3.197326 2.351050 1.776817 2.559831 4.248705 24 H 2.193844 1.771957 2.291024 4.226176 4.489585 25 H 4.765517 5.401783 5.177628 6.967737 6.071006 26 H 4.992039 5.567104 4.011448 5.776562 5.177002 27 H 5.473679 7.009648 5.479309 6.165378 4.457618 28 H 4.146928 5.851856 4.072725 4.022595 2.127442 29 H 1.084328 2.443844 3.823406 3.963800 3.731822 30 H 2.663297 3.837566 4.342773 5.652137 4.651167 21 22 23 24 25 21 H 0.000000 22 H 2.295290 0.000000 23 H 4.228395 2.387082 0.000000 24 H 4.587031 4.045330 2.839132 0.000000 25 H 6.649706 7.202135 6.458510 3.803663 0.000000 26 H 6.304275 6.584392 5.667061 3.812158 2.459013 27 H 5.681444 6.956589 7.095435 5.528552 3.797606 28 H 3.573342 4.873202 5.486408 4.759803 4.873720 29 H 2.618533 2.743956 3.561526 3.087850 5.710407 30 H 4.682618 5.411220 5.225354 2.735013 2.429364 26 27 28 29 30 26 H 0.000000 27 H 3.088205 0.000000 28 H 3.849519 2.378455 0.000000 29 H 6.072336 6.356991 4.895892 0.000000 30 H 3.729805 4.187024 4.164980 3.447758 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): 1.7554183 0.6306129 0.5646483 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 413.7284616562 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\TS IRC.chk" B after Tr= -0.000032 0.000266 -0.000100 Rot= 1.000000 -0.000056 0.000044 -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) = 0.677469597371E-01 A.U. after 12 cycles NFock= 11 Conv=0.60D-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=8.78D-03 Max=9.81D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.27D-03 Max=2.38D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.10D-04 Max=4.13D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.58D-05 Max=1.20D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.37D-05 Max=1.95D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.10D-06 Max=2.52D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.02D-07 Max=5.25D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 59 RMS=7.66D-08 Max=5.99D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 1 RMS=1.14D-08 Max=7.95D-08 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.52D-09 Max=8.32D-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 -0.000324193 0.000218152 -0.000061383 2 6 -0.000161467 -0.000243072 0.000305384 3 6 0.000052620 -0.000393766 0.000300010 4 6 0.000307218 -0.000391303 0.000525012 5 6 0.000198175 0.000260978 -0.000155258 6 6 -0.000533260 0.000465116 -0.000304613 7 1 0.000008049 0.000022842 -0.000021208 8 1 -0.000017122 -0.000091118 0.000045330 9 1 0.000011712 0.000032179 -0.000027396 10 1 -0.000036171 0.000077702 -0.000075314 11 6 0.000761900 -0.000103393 -0.000262465 12 6 0.000154461 0.000040259 -0.000108395 13 6 -0.000426379 0.000383670 0.000149270 14 6 -0.000291425 -0.000044563 -0.000138868 15 6 -0.000011492 -0.000303589 0.000018993 16 6 0.000311354 -0.000036616 -0.000174336 17 1 0.000092911 0.000038045 -0.000034141 18 1 0.000008367 -0.000041622 -0.000016960 19 1 -0.000105425 0.000009707 0.000005737 20 1 -0.000039778 -0.000008849 -0.000041970 21 1 -0.000016045 -0.000014822 -0.000006572 22 1 -0.000039491 0.000093910 0.000051243 23 1 0.000019499 0.000032660 -0.000011932 24 1 0.000098217 -0.000051261 -0.000028137 25 1 -0.000058889 0.000032397 -0.000002183 26 1 -0.000103856 0.000034198 -0.000016440 27 1 0.000071483 0.000032292 -0.000021895 28 1 0.000080107 -0.000044842 0.000099029 29 1 0.000013766 0.000024125 -0.000024677 30 1 -0.000024848 -0.000029415 0.000034132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000761900 RMS 0.000192509 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 = 0.000000005 at pt 74 Maximum DWI gradient std dev = 0.016192833 at pt 72 Point Number: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17537 NET REACTION COORDINATE UP TO THIS POINT = 8.94401 # 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 -2.686093 -1.088980 -0.374563 2 6 0 -1.260845 -0.918332 -0.797435 3 6 0 -0.511791 0.160084 -0.482547 4 6 0 -1.069044 1.338570 0.274215 5 6 0 -2.586852 1.262246 0.505751 6 6 0 -3.037256 -0.172543 0.806980 7 1 0 -3.351533 -0.871566 -1.236525 8 1 0 -0.545157 1.405852 1.250717 9 1 0 -2.873071 1.935046 1.334375 10 1 0 -4.122539 -0.202731 1.008585 11 6 0 1.792478 -1.652979 0.347356 12 6 0 2.291077 -0.465857 1.265011 13 6 0 2.724254 0.849326 0.541700 14 6 0 1.812457 1.347388 -0.646771 15 6 0 0.894315 0.181310 -0.876032 16 6 0 1.667816 -0.955196 -0.962720 17 1 0 2.519996 -2.478095 0.326179 18 1 0 1.467394 -0.221210 1.959675 19 1 0 2.789471 1.650356 1.296496 20 1 0 1.277447 2.270416 -0.375761 21 1 0 2.437121 1.594036 -1.521930 22 1 0 3.743251 0.702508 0.140663 23 1 0 3.137952 -0.820294 1.874327 24 1 0 0.849122 -2.062379 0.744960 25 1 0 -2.877533 -2.146157 -0.103525 26 1 0 -2.538294 -0.538749 1.724615 27 1 0 -3.118167 1.634064 -0.391934 28 1 0 -0.829296 2.275431 -0.269011 29 1 0 2.519893 -1.015683 -1.630643 30 1 0 -0.849391 -1.741997 -1.379794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496420 0.000000 3 C 2.509863 1.350266 0.000000 4 C 2.988103 2.505759 1.507332 0.000000 5 C 2.512580 2.865572 2.548994 1.537262 0.000000 6 C 1.535974 2.507187 2.855083 2.537944 1.533695 7 H 1.110432 2.136812 3.113989 3.518067 2.858919 8 H 3.667332 3.179460 2.134773 1.110198 2.178099 9 H 3.478528 3.909687 3.468046 2.175830 1.105079 10 H 2.182181 3.458770 3.923342 3.498391 2.181131 11 C 4.571308 3.342609 3.047226 4.140414 5.263284 12 C 5.277187 4.132139 3.361819 3.940565 5.230393 13 C 5.819658 4.560582 3.463542 3.834061 5.327255 14 C 5.123177 3.821174 2.615108 3.025119 4.548568 15 C 3.832027 2.420765 1.460279 2.552862 3.898240 16 C 4.395492 2.933553 2.495015 3.779124 5.017534 17 H 5.433603 4.241478 4.099482 5.239356 6.332637 18 H 4.842845 3.940930 3.166545 3.421580 4.555376 19 H 6.346511 5.233332 4.035373 4.003800 5.448005 20 H 5.195689 4.097419 2.768804 2.607072 4.089777 21 H 5.895960 4.529000 3.439857 3.947733 5.427880 22 H 6.694128 5.343045 4.334512 4.855986 6.365281 23 H 6.248935 5.147557 4.453831 4.991981 6.243665 24 H 3.833873 2.853032 2.880659 3.932864 4.787094 25 H 1.108032 2.145401 3.325528 3.944191 3.474610 26 H 2.175119 2.852489 3.076792 2.790463 2.175217 27 H 2.757165 3.182578 2.995668 2.174851 1.107422 28 H 3.844229 3.265821 2.149675 1.109180 2.171590 29 H 5.355875 3.872685 3.448428 4.695898 5.985982 30 H 2.193261 1.089431 2.130008 3.503411 3.949623 6 7 8 9 10 6 C 0.000000 7 H 2.182503 0.000000 8 H 2.983084 4.387341 0.000000 9 H 2.178768 3.836082 2.388772 0.000000 10 H 1.104262 2.466235 3.929864 2.497478 0.000000 11 C 5.072404 5.438762 3.954371 5.967871 6.126000 12 C 5.356021 6.185575 3.398194 5.695399 6.424131 13 C 5.857439 6.560392 3.391382 5.756490 6.942866 14 C 5.286142 5.651404 3.026916 5.120982 6.353523 15 C 4.291270 4.389275 2.845109 4.706877 5.372904 16 C 5.087444 5.027508 3.920599 5.852333 6.162829 17 H 6.035710 6.284731 5.033386 7.041126 7.054519 18 H 4.650048 5.818997 2.683340 4.886725 5.670297 19 H 6.124813 7.105507 3.343893 5.669821 7.161893 20 H 5.097410 5.660426 2.591290 4.501537 6.098583 21 H 6.205919 6.298346 4.076391 6.039280 7.256791 22 H 6.869132 7.396643 4.485237 6.835190 7.965137 23 H 6.300159 7.196766 4.348552 6.634444 7.337958 24 H 4.321951 4.794771 3.772059 5.493773 5.314622 25 H 2.179377 1.770013 4.459901 4.327099 2.561979 26 H 1.106853 3.088766 2.824650 2.526663 1.770718 27 H 2.169740 2.654426 3.061171 1.769408 2.518736 28 H 3.467769 4.147452 1.773831 2.619871 4.314972 29 H 6.126565 5.886403 4.853925 6.825115 7.193631 30 H 3.468706 2.653091 4.113526 4.998263 4.334420 11 12 13 14 15 11 C 0.000000 12 C 1.581124 0.000000 13 C 2.677220 1.562219 0.000000 14 C 3.160837 2.678031 1.578577 0.000000 15 C 2.380754 2.637013 2.409334 1.501761 0.000000 16 C 1.489544 2.364464 2.575973 2.328656 1.377484 17 H 1.100249 2.232243 3.340644 4.010183 3.340746 18 H 2.180646 1.104926 2.176326 3.061556 2.920903 19 H 3.578671 2.174338 1.102551 2.196049 3.235675 20 H 4.022584 3.347651 2.225867 1.100755 2.182069 21 H 3.801698 3.468650 2.212603 1.103152 2.189345 22 H 3.065381 2.176705 1.104872 2.182634 3.069488 23 H 2.198933 1.101857 2.175930 3.579346 3.688034 24 H 1.102550 2.213271 3.469216 3.806763 2.768357 25 H 4.717575 5.604536 6.385080 5.873328 4.498967 26 H 4.679096 4.851739 5.569601 5.301888 4.366309 27 H 5.955304 6.034489 5.968365 4.945521 4.294748 28 H 4.762984 4.427710 3.913917 2.825389 2.779326 29 H 2.201762 2.956261 2.870382 2.655668 2.155164 30 H 3.157600 4.299542 4.814357 4.143315 2.644502 16 17 18 19 20 16 C 0.000000 17 H 2.169492 0.000000 18 H 3.019817 2.978222 0.000000 19 H 3.626439 4.249498 2.385467 0.000000 20 H 3.301739 4.958327 3.420312 2.338191 0.000000 21 H 2.720869 4.472654 4.044386 2.840924 1.765230 22 H 2.876259 3.412771 3.056400 1.773150 2.967359 23 H 3.198176 2.350943 1.776780 2.561140 4.251689 24 H 2.193692 1.772010 2.290785 4.225346 4.495841 25 H 4.776694 5.424772 5.180792 6.963369 6.069933 26 H 5.008648 5.594907 4.025124 5.775859 5.182940 27 H 5.471353 7.015300 5.477179 6.144205 4.441467 28 H 4.141709 5.845342 4.058946 3.992118 2.109452 29 H 1.084350 2.442908 3.824829 3.968447 3.730529 30 H 2.670082 3.847721 4.339624 5.649062 4.650911 21 22 23 24 25 21 H 0.000000 22 H 2.294563 0.000000 23 H 4.225485 2.385562 0.000000 24 H 4.585838 4.047933 2.838483 0.000000 25 H 6.651801 7.211747 6.469611 3.822944 0.000000 26 H 6.312177 6.596016 5.685195 3.841323 2.457831 27 H 5.669190 6.944820 7.092168 5.540362 3.798836 28 H 3.564209 4.852846 5.469595 4.760443 4.875766 29 H 2.613294 2.754326 3.564405 3.087157 5.722086 30 H 4.685134 5.420309 5.228550 2.739009 2.430138 26 27 28 29 30 26 H 0.000000 27 H 3.088228 0.000000 28 H 3.849004 2.380209 0.000000 29 H 6.088553 6.351636 4.889022 0.000000 30 H 3.733303 4.185809 4.168209 3.455797 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): 1.7563739 0.6301654 0.5640602 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 413.6911187122 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\TS IRC.chk" B after Tr= -0.000030 0.000254 -0.000103 Rot= 1.000000 -0.000054 0.000044 -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) = 0.676426684760E-01 A.U. after 12 cycles NFock= 11 Conv=0.60D-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=8.78D-03 Max=9.80D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.27D-03 Max=2.37D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.10D-04 Max=4.12D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.59D-05 Max=1.20D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.36D-05 Max=1.94D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.10D-06 Max=2.51D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.02D-07 Max=5.31D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 58 RMS=7.65D-08 Max=5.96D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 1 RMS=1.14D-08 Max=7.79D-08 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.52D-09 Max=8.37D-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 -0.000281216 0.000182219 -0.000044893 2 6 -0.000144370 -0.000207784 0.000270161 3 6 0.000047124 -0.000346609 0.000281203 4 6 0.000273200 -0.000362848 0.000512402 5 6 0.000176663 0.000234595 -0.000166112 6 6 -0.000492834 0.000427213 -0.000291328 7 1 0.000007277 0.000015221 -0.000018127 8 1 -0.000022728 -0.000087182 0.000040032 9 1 0.000008300 0.000029979 -0.000030209 10 1 -0.000030479 0.000070971 -0.000072247 11 6 0.000672922 -0.000084073 -0.000230614 12 6 0.000158224 0.000038178 -0.000103803 13 6 -0.000368066 0.000337294 0.000118208 14 6 -0.000259777 -0.000039285 -0.000124613 15 6 -0.000013197 -0.000266789 0.000022311 16 6 0.000266082 -0.000031817 -0.000152771 17 1 0.000080554 0.000034367 -0.000030453 18 1 0.000011319 -0.000036517 -0.000014610 19 1 -0.000091702 0.000006569 0.000002729 20 1 -0.000035851 -0.000008387 -0.000036325 21 1 -0.000015191 -0.000012537 -0.000006343 22 1 -0.000036766 0.000083175 0.000043736 23 1 0.000019526 0.000029101 -0.000012954 24 1 0.000087682 -0.000043273 -0.000024020 25 1 -0.000049279 0.000027995 0.000001444 26 1 -0.000097942 0.000034385 -0.000017497 27 1 0.000069371 0.000025521 -0.000021436 28 1 0.000073175 -0.000046155 0.000100131 29 1 0.000010387 0.000020805 -0.000022077 30 1 -0.000022407 -0.000024333 0.000028077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000672922 RMS 0.000173794 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 = 0.000000005 at pt 74 Maximum DWI gradient std dev = 0.018537940 at pt 72 Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17536 NET REACTION COORDINATE UP TO THIS POINT = 9.11938 # 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 -2.689870 -1.086611 -0.375128 2 6 0 -1.262681 -0.921112 -0.793841 3 6 0 -0.511150 0.155322 -0.478649 4 6 0 -1.065198 1.333351 0.281383 5 6 0 -2.584661 1.265514 0.503346 6 6 0 -3.044080 -0.166748 0.802837 7 1 0 -3.351168 -0.869247 -1.240366 8 1 0 -0.546501 1.391242 1.261298 9 1 0 -2.872555 1.940415 1.329689 10 1 0 -4.130852 -0.191305 0.997225 11 6 0 1.801567 -1.654053 0.344252 12 6 0 2.293378 -0.465386 1.263560 13 6 0 2.719240 0.853846 0.543131 14 6 0 1.808858 1.346899 -0.648515 15 6 0 0.894008 0.177803 -0.875722 16 6 0 1.671363 -0.955682 -0.964862 17 1 0 2.534401 -2.474450 0.321203 18 1 0 1.468176 -0.226745 1.958543 19 1 0 2.775156 1.654415 1.299192 20 1 0 1.271517 2.269778 -0.381427 21 1 0 2.434663 1.592108 -1.523267 22 1 0 3.740929 0.715290 0.146115 23 1 0 3.142152 -0.815985 1.872475 24 1 0 0.861179 -2.070124 0.741962 25 1 0 -2.885441 -2.142635 -0.102551 26 1 0 -2.553151 -0.534380 1.724229 27 1 0 -3.108302 1.639419 -0.397978 28 1 0 -0.816005 2.271999 -0.254548 29 1 0 2.522145 -1.012435 -1.634790 30 1 0 -0.852766 -1.745947 -1.375609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496522 0.000000 3 C 2.509967 1.350131 0.000000 4 C 2.987772 2.505536 1.507438 0.000000 5 C 2.513022 2.865599 2.548781 1.537087 0.000000 6 C 1.535974 2.508352 2.856863 2.537358 1.533667 7 H 1.110495 2.136317 3.113785 3.520343 2.860991 8 H 3.662196 3.175452 2.134517 1.110240 2.178163 9 H 3.478888 3.910168 3.468844 2.175779 1.105087 10 H 2.182053 3.459326 3.924359 3.497891 2.181042 11 C 4.583939 3.349936 3.049535 4.140879 5.271449 12 C 5.282422 4.133539 3.359457 3.934484 5.231559 13 C 5.819540 4.560008 3.459392 3.823664 5.320002 14 C 5.122038 3.820910 2.613647 3.020777 4.542732 15 C 3.833213 2.421906 1.460357 2.551994 3.896932 16 C 4.402872 2.939228 2.496817 3.779095 5.020267 17 H 5.450136 4.251355 4.102542 5.240043 6.342342 18 H 4.845073 3.938952 3.162848 3.415369 4.557403 19 H 6.339013 5.226687 4.025892 3.985892 5.432518 20 H 5.192107 4.095610 2.767360 2.603161 4.081847 21 H 5.895303 4.529756 3.439970 3.946231 5.422862 22 H 6.698785 5.347658 4.334059 4.847592 6.359516 23 H 6.255992 5.150034 4.451723 4.985280 6.245281 24 H 3.850342 2.861765 2.885444 3.937855 4.801794 25 H 1.108030 2.145541 3.325554 3.942482 3.474630 26 H 2.175075 2.855792 3.081903 2.790023 2.175124 27 H 2.758052 3.181092 2.992366 2.174738 1.107425 28 H 3.847879 3.268993 2.150228 1.109224 2.171534 29 H 5.362588 3.878202 3.449811 4.695046 5.986664 30 H 2.193316 1.089421 2.129803 3.503259 3.949535 6 7 8 9 10 6 C 0.000000 7 H 2.182312 0.000000 8 H 2.979164 4.385692 0.000000 9 H 2.178790 3.837767 2.390982 0.000000 10 H 1.104293 2.464615 3.927055 2.497613 0.000000 11 C 5.089467 5.447716 3.953255 5.978186 6.144884 12 C 5.365624 6.188187 3.392933 5.699046 6.435588 13 C 5.858747 6.557421 3.386684 5.750433 6.944228 14 C 5.286640 5.646899 3.032667 5.116755 6.352534 15 C 4.294743 4.387574 2.848571 4.707190 5.375257 16 C 5.097311 5.030825 3.922086 5.856580 6.172500 17 H 6.056147 6.297230 5.031830 7.052890 7.077807 18 H 4.658295 5.819958 2.676370 4.892238 5.681065 19 H 6.117721 7.095779 3.332282 5.655031 7.154775 20 H 5.095441 5.653359 2.602991 4.495524 6.094522 21 H 6.206525 6.293977 4.084298 6.035498 7.255303 22 H 6.873545 7.398035 4.481362 6.829345 7.969394 23 H 6.311506 7.201099 4.341838 6.638454 7.352066 24 H 4.344836 4.807869 3.772576 5.510954 5.339990 25 H 2.179226 1.770040 4.451855 4.326982 2.562859 26 H 1.106855 3.088332 2.819392 2.526319 1.770699 27 H 2.169866 2.657444 3.062289 1.769465 2.518680 28 H 3.468410 4.155276 1.773740 2.617089 4.315439 29 H 6.135151 5.888284 4.856087 6.827170 7.201675 30 H 3.470065 2.651208 4.109627 4.998745 4.335101 11 12 13 14 15 11 C 0.000000 12 C 1.581119 0.000000 13 C 2.677916 1.562290 0.000000 14 C 3.160911 2.678651 1.578581 0.000000 15 C 2.380692 2.635992 2.408661 1.501786 0.000000 16 C 1.489448 2.364986 2.578076 2.328274 1.377321 17 H 1.100286 2.232144 3.340804 4.008676 3.340354 18 H 2.180435 1.104948 2.176287 3.064176 2.919997 19 H 3.578513 2.174152 1.102573 2.195874 3.232546 20 H 4.025421 3.351314 2.226112 1.100807 2.182476 21 H 3.798157 3.466937 2.212694 1.103154 2.189336 22 H 3.068252 2.176714 1.104838 2.182491 3.072133 23 H 2.198862 1.101868 2.175855 3.579264 3.687051 24 H 1.102550 2.213242 3.470090 3.808880 2.769684 25 H 4.733538 5.612450 6.388133 5.874637 4.501828 26 H 4.703358 4.868863 5.578554 5.310014 4.376055 27 H 5.958580 6.030678 5.955087 4.932221 4.287546 28 H 4.756483 4.412051 3.891710 2.810858 2.774105 29 H 2.201707 2.958383 2.874924 2.654802 2.154920 30 H 3.164150 4.301544 4.816608 4.144709 2.646115 16 17 18 19 20 16 C 0.000000 17 H 2.169207 0.000000 18 H 3.019756 2.978237 0.000000 19 H 3.627245 4.249936 2.383632 0.000000 20 H 3.302099 4.959462 3.427354 2.337538 0.000000 21 H 2.717659 4.466420 4.045407 2.843606 1.765204 22 H 2.882623 3.414792 3.055770 1.773207 2.965254 23 H 3.198940 2.350811 1.776741 2.562463 4.254560 24 H 2.193542 1.772058 2.290537 4.224453 4.501680 25 H 4.787160 5.446500 5.183891 6.958795 6.068563 26 H 5.025458 5.622770 4.039878 5.776014 5.188947 27 H 5.468191 7.020061 5.475392 6.123373 4.424980 28 H 4.136359 5.838278 4.044622 3.961307 2.091375 29 H 1.084368 2.442038 3.826251 3.972953 3.729331 30 H 2.676651 3.857822 4.337201 5.646136 4.650486 21 22 23 24 25 21 H 0.000000 22 H 2.293900 0.000000 23 H 4.222619 2.384042 0.000000 24 H 4.584654 4.050496 2.837915 0.000000 25 H 6.653588 7.220688 6.480170 3.841305 0.000000 26 H 6.320322 6.608143 5.704188 3.870531 2.456426 27 H 5.656234 6.932678 7.088875 5.551302 3.800115 28 H 3.555100 4.832134 5.452236 4.760253 4.877977 29 H 2.608396 2.764432 3.567059 3.086497 5.732983 30 H 4.687388 5.429122 5.232041 2.743503 2.431008 26 27 28 29 30 26 H 0.000000 27 H 3.088261 0.000000 28 H 3.848246 2.382301 0.000000 29 H 6.104931 6.345390 4.882194 0.000000 30 H 3.737405 4.183768 4.171573 3.463415 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): 1.7574654 0.6297041 0.5634602 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 413.6542890414 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\TS IRC.chk" B after Tr= -0.000028 0.000240 -0.000106 Rot= 1.000000 -0.000053 0.000045 -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) = 0.675485024212E-01 A.U. after 12 cycles NFock= 11 Conv=0.63D-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=8.78D-03 Max=9.78D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.27D-03 Max=2.37D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.09D-04 Max=4.11D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.59D-05 Max=1.19D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.36D-05 Max=1.94D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.10D-06 Max=2.50D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.03D-07 Max=5.37D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 58 RMS=7.64D-08 Max=5.93D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 1 RMS=1.13D-08 Max=7.63D-08 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.52D-09 Max=8.41D-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 -0.000242745 0.000149825 -0.000031064 2 6 -0.000128226 -0.000175556 0.000237212 3 6 0.000041564 -0.000302534 0.000262754 4 6 0.000239789 -0.000334321 0.000496216 5 6 0.000156816 0.000209596 -0.000173304 6 6 -0.000453873 0.000389905 -0.000277919 7 1 0.000006564 0.000008628 -0.000015243 8 1 -0.000028104 -0.000082724 0.000033765 9 1 0.000005629 0.000027533 -0.000032545 10 1 -0.000024829 0.000064390 -0.000069090 11 6 0.000589037 -0.000066751 -0.000200250 12 6 0.000161701 0.000036490 -0.000098847 13 6 -0.000311353 0.000293514 0.000088825 14 6 -0.000230388 -0.000033838 -0.000110185 15 6 -0.000014762 -0.000232170 0.000025824 16 6 0.000224440 -0.000027221 -0.000131972 17 1 0.000069103 0.000030570 -0.000026942 18 1 0.000013900 -0.000031546 -0.000012335 19 1 -0.000078338 0.000004108 0.000000245 20 1 -0.000032234 -0.000007824 -0.000030743 21 1 -0.000014501 -0.000010244 -0.000006153 22 1 -0.000033586 0.000072785 0.000036321 23 1 0.000019541 0.000025773 -0.000013791 24 1 0.000077447 -0.000035922 -0.000020080 25 1 -0.000040737 0.000024047 0.000004417 26 1 -0.000092180 0.000034310 -0.000018787 27 1 0.000067176 0.000019222 -0.000020030 28 1 0.000065751 -0.000048077 0.000100549 29 1 0.000007418 0.000017770 -0.000019516 30 1 -0.000020020 -0.000019740 0.000022668 ------------------------------------------------------------------- Cartesian Forces: Max 0.000589037 RMS 0.000156233 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 = 0.000000005 at pt 74 Maximum DWI gradient std dev = 0.021555012 at pt 72 Point Number: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17536 NET REACTION COORDINATE UP TO THIS POINT = 9.29473 # 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 -2.693473 -1.084479 -0.375578 2 6 0 -1.264490 -0.923726 -0.790351 3 6 0 -0.510527 0.150689 -0.474616 4 6 0 -1.061438 1.327969 0.289042 5 6 0 -2.582567 1.268744 0.500594 6 6 0 -3.051062 -0.160892 0.798449 7 1 0 -3.350809 -0.867855 -1.244095 8 1 0 -0.548519 1.375859 1.272574 9 1 0 -2.872575 1.945987 1.324283 10 1 0 -4.139306 -0.179791 0.985256 11 6 0 1.810377 -1.654992 0.341282 12 6 0 2.295987 -0.464891 1.262027 13 6 0 2.714570 0.858204 0.544267 14 6 0 1.805313 1.346448 -0.650215 15 6 0 0.893654 0.174433 -0.875316 16 6 0 1.674670 -0.956145 -0.966914 17 1 0 2.548181 -2.470913 0.316345 18 1 0 1.469605 -0.232034 1.957600 19 1 0 2.761681 1.658251 1.301510 20 1 0 1.265656 2.269085 -0.386716 21 1 0 2.432026 1.590398 -1.524666 22 1 0 3.738690 0.727653 0.150909 23 1 0 3.146773 -0.811814 1.870259 24 1 0 0.872905 -2.077314 0.739290 25 1 0 -2.892657 -2.139321 -0.101024 26 1 0 -2.568500 -0.529676 1.723795 27 1 0 -3.097994 1.644412 -0.404727 28 1 0 -0.802363 2.268536 -0.238872 29 1 0 2.524078 -1.009364 -1.638896 30 1 0 -0.856126 -1.749485 -1.371891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496620 0.000000 3 C 2.510120 1.350007 0.000000 4 C 2.987501 2.505284 1.507535 0.000000 5 C 2.513491 2.865448 2.548417 1.536911 0.000000 6 C 1.535976 2.509590 2.858688 2.536692 1.533644 7 H 1.110558 2.135821 3.113958 3.523262 2.863423 8 H 3.656569 3.171177 2.134281 1.110277 2.178251 9 H 3.479272 3.910610 3.469640 2.175750 1.105091 10 H 2.181917 3.459882 3.925364 3.497332 2.180960 11 C 4.596090 3.357105 3.051683 4.141027 5.279353 12 C 5.287755 4.135188 3.357289 3.928530 5.233121 13 C 5.819541 4.559539 3.455423 3.813666 5.313201 14 C 5.120929 3.820605 2.612238 3.016754 4.536948 15 C 3.834329 2.422965 1.460427 2.551226 3.895479 16 C 4.409855 2.944637 2.498505 3.779006 5.022726 17 H 5.465885 4.260872 4.105376 5.240382 6.351658 18 H 4.847846 3.937633 3.159601 3.409380 4.560186 19 H 6.331974 5.220397 4.016804 3.968679 5.417949 20 H 5.188567 4.093728 2.765891 2.599561 4.073920 21 H 5.894583 4.530372 3.440056 3.944958 5.417682 22 H 6.703263 5.352087 4.333591 4.839492 6.354003 23 H 6.263115 5.152729 4.449798 4.978751 6.247403 24 H 3.866227 2.870370 2.889888 3.942126 4.815949 25 H 1.108037 2.145639 3.325396 3.940509 3.474623 26 H 2.175039 2.859484 3.087258 2.789372 2.175025 27 H 2.758864 3.178958 2.988490 2.174629 1.107428 28 H 3.851973 3.272343 2.150818 1.109270 2.171525 29 H 5.368842 3.883377 3.451101 4.694251 5.987071 30 H 2.193335 1.089416 2.129602 3.503081 3.949241 6 7 8 9 10 6 C 0.000000 7 H 2.182117 0.000000 8 H 2.974747 4.384143 0.000000 9 H 2.178830 3.839659 2.393524 0.000000 10 H 1.104323 2.462756 3.923819 2.497695 0.000000 11 C 5.106361 5.456267 3.951930 5.988604 6.163574 12 C 5.375709 6.191069 3.388168 5.703529 6.447548 13 C 5.860518 6.554871 3.383215 5.745249 6.946043 14 C 5.287257 5.642821 3.039492 5.112801 6.351588 15 C 4.298222 4.386095 2.852493 4.707560 5.377535 16 C 5.107003 5.033891 3.923789 5.860835 6.181910 17 H 6.076195 6.308950 5.030068 7.064669 7.100646 18 H 4.667454 5.821642 2.669720 4.898918 5.692809 19 H 6.111492 7.086879 3.322349 5.641644 7.148569 20 H 5.093472 5.646879 2.615784 4.489640 6.090396 21 H 6.207103 6.289905 4.093193 6.031728 7.253667 22 H 6.878194 7.399505 4.478668 6.824219 7.973858 23 H 6.323420 7.205617 4.335704 6.643501 7.366793 24 H 4.367344 4.820412 3.772167 5.527910 5.365012 25 H 2.179065 1.770068 4.442774 4.326852 2.563961 26 H 1.106858 3.087839 2.813359 2.526060 1.770676 27 H 2.170013 2.660815 3.063540 1.769530 2.518750 28 H 3.469121 4.164373 1.773634 2.614052 4.316015 29 H 6.143512 5.889838 4.858683 6.829231 7.209373 30 H 3.471563 2.648971 4.105556 4.999194 4.335822 11 12 13 14 15 11 C 0.000000 12 C 1.581116 0.000000 13 C 2.678604 1.562361 0.000000 14 C 3.160970 2.679250 1.578581 0.000000 15 C 2.380606 2.635054 2.408006 1.501803 0.000000 16 C 1.489356 2.365490 2.580101 2.327939 1.377165 17 H 1.100320 2.232048 3.341056 4.007285 3.339966 18 H 2.180233 1.104966 2.176250 3.066758 2.919306 19 H 3.578350 2.173974 1.102593 2.195699 3.229522 20 H 4.028037 3.354782 2.226357 1.100873 2.182815 21 H 3.794834 3.465311 2.212787 1.103152 2.189338 22 H 3.071095 2.176726 1.104806 2.182350 3.074642 23 H 2.198789 1.101880 2.175779 3.579162 3.686110 24 H 1.102551 2.213215 3.470883 3.810807 2.770874 25 H 4.748551 5.619933 6.390817 5.875638 4.504346 26 H 4.727815 4.886784 5.588230 5.318459 4.386075 27 H 5.961098 6.026795 5.941768 4.918482 4.279666 28 H 4.749427 4.395918 3.869258 2.796324 2.768899 29 H 2.201661 2.960377 2.879287 2.654046 2.154696 30 H 3.170825 4.303896 4.818877 4.145947 2.647599 16 17 18 19 20 16 C 0.000000 17 H 2.168939 0.000000 18 H 3.019796 2.978191 0.000000 19 H 3.628003 4.250426 2.381825 0.000000 20 H 3.302428 4.960519 3.434095 2.336946 0.000000 21 H 2.714693 4.460612 4.046442 2.846147 1.765210 22 H 2.888751 3.416944 3.055139 1.773257 2.963267 23 H 3.199605 2.350653 1.776701 2.563784 4.257285 24 H 2.193394 1.772104 2.290282 4.223507 4.507031 25 H 4.796889 5.466888 5.187004 6.954149 6.066896 26 H 5.042448 5.650641 4.055804 5.777211 5.195004 27 H 5.464180 7.023897 5.473993 6.103050 4.408173 28 H 4.130896 5.830677 4.029786 3.930348 2.073298 29 H 1.084383 2.441245 3.827654 3.977261 3.728244 30 H 2.682969 3.867804 4.335573 5.643427 4.649886 21 22 23 24 25 21 H 0.000000 22 H 2.293306 0.000000 23 H 4.219835 2.382538 0.000000 24 H 4.583499 4.052993 2.837439 0.000000 25 H 6.655058 7.228954 6.490219 3.858682 0.000000 26 H 6.328702 6.620837 5.724107 3.899705 2.454792 27 H 5.642544 6.920219 7.085600 5.561300 3.801451 28 H 3.546041 4.811176 5.434397 4.759174 4.880321 29 H 2.603897 2.774150 3.569446 3.085880 5.743072 30 H 4.689361 5.437598 5.235835 2.748473 2.431981 26 27 28 29 30 26 H 0.000000 27 H 3.088305 0.000000 28 H 3.847245 2.384735 0.000000 29 H 6.121449 6.338248 4.875439 0.000000 30 H 3.742116 4.180899 4.175059 3.470570 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): 1.7587071 0.6292237 0.5628444 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 413.6176182333 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\TS IRC.chk" B after Tr= -0.000025 0.000226 -0.000110 Rot= 1.000000 -0.000051 0.000045 -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) = 0.674638337917E-01 A.U. after 12 cycles NFock= 11 Conv=0.60D-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=9.76D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.27D-03 Max=2.37D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.09D-04 Max=4.10D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.59D-05 Max=1.19D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.36D-05 Max=1.94D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.10D-06 Max=2.49D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.03D-07 Max=5.42D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 58 RMS=7.64D-08 Max=5.90D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 1 RMS=1.13D-08 Max=7.49D-08 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.53D-09 Max=8.44D-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 -0.000208769 0.000121206 -0.000020033 2 6 -0.000113155 -0.000146525 0.000206806 3 6 0.000035943 -0.000261707 0.000244752 4 6 0.000207059 -0.000305678 0.000476264 5 6 0.000138571 0.000186056 -0.000176627 6 6 -0.000416524 0.000353337 -0.000264351 7 1 0.000005963 0.000003102 -0.000012533 8 1 -0.000033122 -0.000077693 0.000026620 9 1 0.000003683 0.000024839 -0.000034334 10 1 -0.000019258 0.000057989 -0.000065845 11 6 0.000511035 -0.000051487 -0.000171587 12 6 0.000164730 0.000035068 -0.000093549 13 6 -0.000256815 0.000252498 0.000061409 14 6 -0.000203283 -0.000028431 -0.000095765 15 6 -0.000016182 -0.000199977 0.000029565 16 6 0.000186566 -0.000022882 -0.000112058 17 1 0.000058649 0.000026728 -0.000023641 18 1 0.000016083 -0.000026770 -0.000010176 19 1 -0.000065472 0.000002330 -0.000001688 20 1 -0.000028894 -0.000007171 -0.000025302 21 1 -0.000013955 -0.000008011 -0.000005993 22 1 -0.000029977 0.000062821 0.000029079 23 1 0.000019502 0.000022693 -0.000014425 24 1 0.000067657 -0.000029279 -0.000016352 25 1 -0.000033279 0.000020619 0.000006686 26 1 -0.000086568 0.000033969 -0.000020315 27 1 0.000064835 0.000013442 -0.000017683 28 1 0.000057850 -0.000050475 0.000100140 29 1 0.000004839 0.000015039 -0.000017021 30 1 -0.000017712 -0.000015650 0.000017957 ------------------------------------------------------------------- Cartesian Forces: Max 0.000511035 RMS 0.000139879 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 = 0.000000006 at pt 37 Maximum DWI gradient std dev = 0.025424226 at pt 96 Point Number: 54 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17535 NET REACTION COORDINATE UP TO THIS POINT = 9.47008 # 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 -2.696909 -1.082588 -0.375932 2 6 0 -1.266270 -0.926169 -0.786972 3 6 0 -0.509931 0.146198 -0.470444 4 6 0 -1.057802 1.322431 0.297176 5 6 0 -2.580587 1.271924 0.497505 6 6 0 -3.058211 -0.154993 0.793799 7 1 0 -3.350461 -0.867390 -1.247731 8 1 0 -0.551254 1.359753 1.284498 9 1 0 -2.873125 1.951736 1.318178 10 1 0 -4.147906 -0.168218 0.972651 11 6 0 1.818878 -1.655791 0.338474 12 6 0 2.298945 -0.464365 1.260410 13 6 0 2.710323 0.862376 0.545065 14 6 0 1.801827 1.346043 -0.651847 15 6 0 0.893245 0.171216 -0.874790 16 6 0 1.677718 -0.956582 -0.968852 17 1 0 2.561270 -2.467522 0.311628 18 1 0 1.471750 -0.237020 1.956863 19 1 0 2.749243 1.661854 1.303402 20 1 0 1.259873 2.268335 -0.391532 21 1 0 2.429161 1.588956 -1.526132 22 1 0 3.736585 0.739497 0.154919 23 1 0 3.151863 -0.807796 1.867659 24 1 0 0.884248 -2.083897 0.736989 25 1 0 -2.899190 -2.136223 -0.098967 26 1 0 -2.584357 -0.524660 1.723286 27 1 0 -3.087273 1.649040 -0.412142 28 1 0 -0.788454 2.265020 -0.222015 29 1 0 2.525679 -1.006473 -1.642932 30 1 0 -0.859451 -1.752603 -1.368641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496713 0.000000 3 C 2.510322 1.349891 0.000000 4 C 2.987283 2.505002 1.507623 0.000000 5 C 2.513991 2.865122 2.547901 1.536736 0.000000 6 C 1.535982 2.510897 2.860551 2.535952 1.533626 7 H 1.110619 2.135324 3.114505 3.526803 2.866220 8 H 3.650464 3.166650 2.134068 1.110309 2.178362 9 H 3.479681 3.911006 3.470420 2.175745 1.105091 10 H 2.181774 3.460432 3.926352 3.496719 2.180886 11 C 4.607741 3.364092 3.053664 4.140869 5.286975 12 C 5.293238 4.137123 3.355358 3.922780 5.235127 13 C 5.819731 4.559221 3.451696 3.804190 5.306950 14 C 5.119863 3.820264 2.610893 3.013085 4.531231 15 C 3.835374 2.423937 1.460488 2.550566 3.893875 16 C 4.416423 2.949757 2.500069 3.778862 5.024898 17 H 5.480805 4.269983 4.107974 5.240385 6.360558 18 H 4.851251 3.937043 3.156856 3.403686 4.563779 19 H 6.325559 5.214582 4.008237 3.952378 5.404499 20 H 5.185079 4.091774 2.764398 2.596280 4.065999 21 H 5.893785 4.530829 3.440100 3.943906 5.412318 22 H 6.707581 5.356319 4.333126 4.831790 6.348819 23 H 6.270354 5.155673 4.448097 4.972480 6.250083 24 H 3.881482 2.878806 2.893952 3.945639 4.829490 25 H 1.108050 2.145696 3.325056 3.938265 3.474587 26 H 2.175010 2.863557 3.092854 2.788531 2.174918 27 H 2.759617 3.176201 2.984061 2.174525 1.107431 28 H 3.856471 3.275846 2.151441 1.109316 2.171563 29 H 5.374618 3.888186 3.452291 4.693522 5.987196 30 H 2.193318 1.089419 2.129405 3.502873 3.948743 6 7 8 9 10 6 C 0.000000 7 H 2.181917 0.000000 8 H 2.969861 4.382682 0.000000 9 H 2.178884 3.841771 2.396385 0.000000 10 H 1.104354 2.460661 3.920184 2.497731 0.000000 11 C 5.123057 5.464402 3.950442 5.999080 6.182036 12 C 5.386330 6.194270 3.384025 5.708869 6.460061 13 C 5.862840 6.552809 3.381128 5.741018 6.948399 14 C 5.288002 5.639187 3.047394 5.109113 6.350693 15 C 4.301698 4.384841 2.856873 4.707961 5.379726 16 C 5.116494 5.036697 3.925724 5.865065 6.191029 17 H 6.095806 6.319857 5.028152 7.076413 7.122976 18 H 4.677606 5.824131 2.663514 4.906782 5.705606 19 H 6.106321 7.078965 3.314349 5.629855 7.143474 20 H 5.091500 5.641012 2.629596 4.483861 6.086202 21 H 6.207631 6.286109 4.103053 6.027930 7.251853 22 H 6.883134 7.401063 4.477302 6.819894 7.978585 23 H 6.335956 7.210369 4.330291 6.649618 7.382189 24 H 4.389406 4.832367 3.770830 5.544544 5.389614 25 H 2.178897 1.770097 4.432677 4.326706 2.565288 26 H 1.106860 3.087284 2.806609 2.525873 1.770647 27 H 2.170178 2.664563 3.064908 1.769602 2.518933 28 H 3.469890 4.174681 1.773514 2.610784 4.316687 29 H 6.151626 5.891057 4.861727 6.831270 7.216695 30 H 3.473190 2.646384 4.101328 4.999600 4.336571 11 12 13 14 15 11 C 0.000000 12 C 1.581115 0.000000 13 C 2.679275 1.562431 0.000000 14 C 3.161018 2.679819 1.578575 0.000000 15 C 2.380496 2.634205 2.407377 1.501813 0.000000 16 C 1.489268 2.365969 2.582020 2.327655 1.377017 17 H 1.100352 2.231958 3.341396 4.006035 3.339586 18 H 2.180044 1.104982 2.176214 3.069269 2.918833 19 H 3.578188 2.173804 1.102612 2.195526 3.226647 20 H 4.030404 3.358010 2.226598 1.100954 2.183085 21 H 3.791778 3.463799 2.212878 1.103145 2.189354 22 H 3.073873 2.176742 1.104775 2.182214 3.076983 23 H 2.198715 1.101892 2.175703 3.579040 3.685220 24 H 1.102553 2.213192 3.471586 3.812520 2.771904 25 H 4.762598 5.627043 6.393200 5.876344 4.506522 26 H 4.752435 4.905560 5.598723 5.327231 4.396358 27 H 5.962856 6.022894 5.928507 4.904341 4.271127 28 H 4.741844 4.379401 3.846720 2.781875 2.763737 29 H 2.201625 2.962209 2.883405 2.653403 2.154492 30 H 3.177588 4.306614 4.821169 4.147023 2.648946 16 17 18 19 20 16 C 0.000000 17 H 2.168694 0.000000 18 H 3.019934 2.978085 0.000000 19 H 3.628707 4.250964 2.380068 0.000000 20 H 3.302723 4.961492 3.440444 2.336417 0.000000 21 H 2.712009 4.455315 4.047479 2.848514 1.765250 22 H 2.894560 3.419195 3.054516 1.773302 2.961428 23 H 3.200162 2.350472 1.776660 2.565084 4.259830 24 H 2.193246 1.772146 2.290023 4.222521 4.511826 25 H 4.805865 5.485888 5.190234 6.949592 6.064942 26 H 5.059590 5.678465 4.072996 5.779657 5.201093 27 H 5.459334 7.026803 5.473034 6.083434 4.391084 28 H 4.125347 5.822575 4.014503 3.899488 2.055332 29 H 1.084395 2.440541 3.829015 3.981311 3.727282 30 H 2.688998 3.877596 4.334797 5.641011 4.649109 21 22 23 24 25 21 H 0.000000 22 H 2.292787 0.000000 23 H 4.217172 2.381070 0.000000 24 H 4.582393 4.055390 2.837062 0.000000 25 H 6.656206 7.236555 6.499813 3.875044 0.000000 26 H 6.337306 6.634167 5.745017 3.928769 2.452930 27 H 5.628110 6.907522 7.082397 5.570306 3.802851 28 H 3.537065 4.790122 5.416182 4.757174 4.882754 29 H 2.599848 2.783339 3.571530 3.085315 5.752336 30 H 4.691033 5.445672 5.239937 2.753893 2.433057 26 27 28 29 30 26 H 0.000000 27 H 3.088357 0.000000 28 H 3.846008 2.387498 0.000000 29 H 6.138081 6.330231 4.868793 0.000000 30 H 3.747420 4.177230 4.178646 3.477220 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): 1.7601134 0.6287174 0.5622074 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 413.5805898004 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\TS IRC.chk" B after Tr= -0.000022 0.000211 -0.000115 Rot= 1.000000 -0.000049 0.000044 -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) = 0.673880267465E-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=8.79D-03 Max=9.75D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.27D-03 Max=2.36D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.08D-04 Max=4.09D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.60D-05 Max=1.19D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.35D-05 Max=1.93D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.09D-06 Max=2.49D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.04D-07 Max=5.47D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 58 RMS=7.63D-08 Max=5.88D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 1 RMS=1.13D-08 Max=7.36D-08 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.53D-09 Max=8.46D-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 -0.000179210 0.000096529 -0.000011846 2 6 -0.000099266 -0.000120752 0.000179140 3 6 0.000030261 -0.000224265 0.000227224 4 6 0.000175160 -0.000276920 0.000452448 5 6 0.000121790 0.000164004 -0.000175991 6 6 -0.000380834 0.000317660 -0.000250546 7 1 0.000005521 -0.000001342 -0.000009993 8 1 -0.000037617 -0.000072069 0.000018783 9 1 0.000002421 0.000021920 -0.000035504 10 1 -0.000013788 0.000051791 -0.000062496 11 6 0.000439580 -0.000038324 -0.000144829 12 6 0.000167131 0.000033771 -0.000087934 13 6 -0.000205077 0.000214400 0.000036248 14 6 -0.000178444 -0.000023277 -0.000081547 15 6 -0.000017456 -0.000170428 0.000033514 16 6 0.000152544 -0.000018848 -0.000093124 17 1 0.000049256 0.000022938 -0.000020578 18 1 0.000017856 -0.000022252 -0.000008179 19 1 -0.000053260 0.000001210 -0.000003072 20 1 -0.000025796 -0.000006454 -0.000020090 21 1 -0.000013529 -0.000005904 -0.000005840 22 1 -0.000026011 0.000053373 0.000022116 23 1 0.000019370 0.000019865 -0.000014849 24 1 0.000058458 -0.000023382 -0.000012874 25 1 -0.000026898 0.000017750 0.000008223 26 1 -0.000081103 0.000033360 -0.000022056 27 1 0.000062280 0.000008241 -0.000014471 28 1 0.000049534 -0.000053144 0.000098758 29 1 0.000002636 0.000012623 -0.000014617 30 1 -0.000015508 -0.000012070 0.000013980 ------------------------------------------------------------------- Cartesian Forces: Max 0.000452448 RMS 0.000124754 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 = 0.000000018 at pt 37 Maximum DWI gradient std dev = 0.030311448 at pt 96 Point Number: 55 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17535 NET REACTION COORDINATE UP TO THIS POINT = 9.64543 # 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 -2.700188 -1.080936 -0.376216 2 6 0 -1.268018 -0.928437 -0.783707 3 6 0 -0.509376 0.141856 -0.466127 4 6 0 -1.054335 1.316752 0.305754 5 6 0 -2.578740 1.275043 0.494099 6 6 0 -3.065537 -0.149074 0.788868 7 1 0 -3.350124 -0.867821 -1.251300 8 1 0 -0.554741 1.343011 1.296997 9 1 0 -2.874187 1.957618 1.311423 10 1 0 -4.156652 -0.156622 0.959388 11 6 0 1.827051 -1.656450 0.335851 12 6 0 2.302300 -0.463803 1.258707 13 6 0 2.706585 0.866337 0.545484 14 6 0 1.798402 1.345694 -0.653382 15 6 0 0.892776 0.168167 -0.874117 16 6 0 1.680492 -0.956988 -0.970651 17 1 0 2.573618 -2.464314 0.307072 18 1 0 1.474678 -0.241647 1.956346 19 1 0 2.738053 1.665219 1.304820 20 1 0 1.254177 2.267522 -0.395776 21 1 0 2.426014 1.587830 -1.527669 22 1 0 3.734670 0.750719 0.158008 23 1 0 3.157471 -0.803945 1.864657 24 1 0 0.895170 -2.089831 0.735111 25 1 0 -2.905069 -2.133344 -0.096429 26 1 0 -2.600732 -0.519367 1.722670 27 1 0 -3.076192 1.653317 -0.420155 28 1 0 -0.774388 2.261428 -0.204052 29 1 0 2.526937 -1.003762 -1.646870 30 1 0 -0.862721 -1.755302 -1.365842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496802 0.000000 3 C 2.510570 1.349786 0.000000 4 C 2.987108 2.504687 1.507700 0.000000 5 C 2.514524 2.864630 2.547236 1.536562 0.000000 6 C 1.535990 2.512265 2.862449 2.535148 1.533613 7 H 1.110679 2.134827 3.115413 3.530924 2.869375 8 H 3.643913 3.161894 2.133878 1.110336 2.178495 9 H 3.480116 3.911351 3.471168 2.175762 1.105087 10 H 2.181623 3.460966 3.927315 3.496060 2.180817 11 C 4.618891 3.370885 3.055482 4.140438 5.294307 12 C 5.298935 4.139385 3.353714 3.917333 5.237629 13 C 5.820189 4.559104 3.448280 3.795374 5.301353 14 C 5.118854 3.819894 2.609623 3.009799 4.525603 15 C 3.836346 2.424818 1.460540 2.550017 3.892122 16 C 4.422564 2.954568 2.501504 3.778674 5.026779 17 H 5.494874 4.278654 4.110330 5.240086 6.369031 18 H 4.855385 3.937253 3.154667 3.398378 4.568229 19 H 6.319945 5.209376 4.000335 3.937229 5.392383 20 H 5.181656 4.089757 2.762883 2.593326 4.058096 21 H 5.892886 4.531110 3.440091 3.943064 5.406750 22 H 6.711762 5.360343 4.332688 4.824603 6.344054 23 H 6.277771 5.158904 4.446669 4.966573 6.253378 24 H 3.896090 2.887045 2.897612 3.948383 4.842367 25 H 1.108070 2.145714 3.324539 3.935750 3.474524 26 H 2.174988 2.867995 3.098681 2.787531 2.174805 27 H 2.760334 3.172872 2.979122 2.174425 1.107434 28 H 3.861313 3.279468 2.152091 1.109363 2.171648 29 H 5.379903 3.892609 3.453374 4.692871 5.987039 30 H 2.193266 1.089427 2.129213 3.502637 3.948049 6 7 8 9 10 6 C 0.000000 7 H 2.181713 0.000000 8 H 2.964559 4.381297 0.000000 9 H 2.178951 3.844108 2.399538 0.000000 10 H 1.104385 2.458339 3.916202 2.497730 0.000000 11 C 5.139535 5.472123 3.948861 6.009565 6.200241 12 C 5.397543 6.197844 3.380640 5.715074 6.473176 13 C 5.865806 6.551295 3.380567 5.737820 6.951387 14 C 5.288887 5.635999 3.056349 5.105683 6.349854 15 C 4.305160 4.383804 2.861695 4.708368 5.381816 16 C 5.125760 5.039227 3.927911 5.869232 6.199829 17 H 6.114943 6.329932 5.026162 7.088073 7.144753 18 H 4.688830 5.827505 2.657899 4.915824 5.719531 19 H 6.102419 7.072195 3.308529 5.619855 7.139704 20 H 5.089523 5.635769 2.644311 4.478164 6.081941 21 H 6.208085 6.282546 4.113827 6.024062 7.249832 22 H 6.888427 7.402711 4.477404 6.816448 7.983635 23 H 6.349174 7.215405 4.325758 6.656816 7.398306 24 H 4.410967 4.843724 3.768602 5.560758 5.413733 25 H 2.178722 1.770127 4.421620 4.326543 2.566835 26 H 1.106863 3.086666 2.799238 2.525739 1.770613 27 H 2.170360 2.668703 3.066368 1.769680 2.519209 28 H 3.470702 4.186089 1.773382 2.607320 4.317437 29 H 6.159470 5.891927 4.865227 6.833257 7.223613 30 H 3.474931 2.643467 4.096963 4.999952 4.337333 11 12 13 14 15 11 C 0.000000 12 C 1.581117 0.000000 13 C 2.679922 1.562500 0.000000 14 C 3.161056 2.680350 1.578562 0.000000 15 C 2.380361 2.633454 2.406785 1.501817 0.000000 16 C 1.489186 2.366413 2.583805 2.327425 1.376876 17 H 1.100379 2.231875 3.341820 4.004946 3.339220 18 H 2.179871 1.104994 2.176180 3.071666 2.918575 19 H 3.578031 2.173647 1.102630 2.195357 3.223969 20 H 4.032496 3.360954 2.226831 1.101049 2.183281 21 H 3.789039 3.462426 2.212969 1.103134 2.189383 22 H 3.076540 2.176760 1.104746 2.182082 3.079125 23 H 2.198643 1.101903 2.175629 3.578902 3.684390 24 H 1.102557 2.213174 3.472192 3.813998 2.772756 25 H 4.775694 5.633867 6.395373 5.876780 4.508367 26 H 4.777184 4.925249 5.610130 5.336334 4.406881 27 H 5.963882 6.019048 5.915429 4.889856 4.261978 28 H 4.733788 4.362632 3.824298 2.767619 2.758653 29 H 2.201597 2.963848 2.887206 2.652871 2.154309 30 H 3.184401 4.309709 4.823495 4.147934 2.650150 16 17 18 19 20 16 C 0.000000 17 H 2.168474 0.000000 18 H 3.020163 2.977923 0.000000 19 H 3.629349 4.251539 2.378390 0.000000 20 H 3.302983 4.962378 3.446307 2.335954 0.000000 21 H 2.709645 4.450610 4.048505 2.850675 1.765323 22 H 2.899963 3.421505 3.053911 1.773339 2.959766 23 H 3.200603 2.350273 1.776620 2.566340 4.262159 24 H 2.193100 1.772186 2.289766 4.221515 4.516008 25 H 4.814088 5.503486 5.193707 6.945315 6.062719 26 H 5.076846 5.706193 4.091541 5.783566 5.207196 27 H 5.453693 7.028804 5.472574 6.064744 4.373778 28 H 4.119746 5.814037 3.998876 3.869031 2.037614 29 H 1.084403 2.439935 3.830305 3.985035 3.726454 30 H 2.694701 3.887128 4.334919 5.638969 4.648161 21 22 23 24 25 21 H 0.000000 22 H 2.292344 0.000000 23 H 4.214676 2.379661 0.000000 24 H 4.581359 4.057651 2.836791 0.000000 25 H 6.657029 7.243527 6.509036 3.890394 0.000000 26 H 6.346114 6.648203 5.766980 3.957646 2.450850 27 H 5.612944 6.894693 7.079340 5.578307 3.804324 28 H 3.528211 4.769165 5.397739 4.754252 4.885223 29 H 2.596294 2.791847 3.573279 3.084809 5.760773 30 H 4.692388 5.453280 5.244345 2.759728 2.434237 26 27 28 29 30 26 H 0.000000 27 H 3.088417 0.000000 28 H 3.844556 2.390564 0.000000 29 H 6.154789 6.321388 4.862297 0.000000 30 H 3.753282 4.172823 4.182305 3.483327 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): 1.7616988 0.6281764 0.5615426 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 413.5425000821 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\TS IRC.chk" B after Tr= -0.000019 0.000196 -0.000122 Rot= 1.000000 -0.000048 0.000044 -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) = 0.673204536300E-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=8.79D-03 Max=9.73D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.26D-03 Max=2.36D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.08D-04 Max=4.08D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.60D-05 Max=1.19D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.35D-05 Max=1.93D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.09D-06 Max=2.48D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.04D-07 Max=5.51D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 56 RMS=7.62D-08 Max=5.86D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 1 RMS=1.13D-08 Max=7.29D-08 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.53D-09 Max=8.46D-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 -0.000153880 0.000075837 -0.000006433 2 6 -0.000086650 -0.000098217 0.000154296 3 6 0.000024538 -0.000190284 0.000210138 4 6 0.000144320 -0.000248127 0.000424821 5 6 0.000106305 0.000143428 -0.000171470 6 6 -0.000346756 0.000283022 -0.000236363 7 1 0.000005258 -0.000004710 -0.000007624 8 1 -0.000041402 -0.000065867 0.000010536 9 1 0.000001755 0.000018836 -0.000035985 10 1 -0.000008447 0.000045819 -0.000059011 11 6 0.000375128 -0.000027249 -0.000120143 12 6 0.000168705 0.000032450 -0.000082042 13 6 -0.000156793 0.000179372 0.000013640 14 6 -0.000155807 -0.000018559 -0.000067721 15 6 -0.000018556 -0.000143687 0.000037591 16 6 0.000122398 -0.000015177 -0.000075276 17 1 0.000040949 0.000019296 -0.000017774 18 1 0.000019224 -0.000018062 -0.000006384 19 1 -0.000041865 0.000000681 -0.000003946 20 1 -0.000022894 -0.000005711 -0.000015197 21 1 -0.000013203 -0.000003990 -0.000005656 22 1 -0.000021811 0.000044536 0.000015555 23 1 0.000019107 0.000017291 -0.000015063 24 1 0.000049987 -0.000018244 -0.000009684 25 1 -0.000021564 0.000015441 0.000009030 26 1 -0.000075758 0.000032483 -0.000023964 27 1 0.000059433 0.000003669 -0.000010549 28 1 0.000040932 -0.000055795 0.000096267 29 1 0.000000780 0.000010520 -0.000012324 30 1 -0.000013429 -0.000009003 0.000010735 ------------------------------------------------------------------- Cartesian Forces: Max 0.000424821 RMS 0.000110846 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 = 0.000000022 at pt 41 Maximum DWI gradient std dev = 0.036350680 at pt 96 Point Number: 56 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17534 NET REACTION COORDINATE UP TO THIS POINT = 9.82077 # 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 -2.703328 -1.079512 -0.376468 2 6 0 -1.269736 -0.930533 -0.780556 3 6 0 -0.508877 0.137674 -0.461662 4 6 0 -1.051090 1.310956 0.314723 5 6 0 -2.577051 1.278085 0.490411 6 6 0 -3.073047 -0.143162 0.783645 7 1 0 -3.349796 -0.869086 -1.254840 8 1 0 -0.558997 1.325759 1.309970 9 1 0 -2.875735 1.963579 1.304097 10 1 0 -4.165543 -0.145045 0.945460 11 6 0 1.834887 -1.656972 0.333442 12 6 0 2.306104 -0.463198 1.256919 13 6 0 2.703446 0.870063 0.545480 14 6 0 1.795043 1.345407 -0.654791 15 6 0 0.892238 0.165294 -0.873261 16 6 0 1.682977 -0.957359 -0.972280 17 1 0 2.585195 -2.461322 0.302691 18 1 0 1.478458 -0.245861 1.956060 19 1 0 2.728321 1.668343 1.305717 20 1 0 1.248583 2.266644 -0.399345 21 1 0 2.422533 1.587060 -1.529279 22 1 0 3.733006 0.761213 0.160043 23 1 0 3.163652 -0.800273 1.861243 24 1 0 0.905648 -2.095086 0.733706 25 1 0 -2.910348 -2.130675 -0.093490 26 1 0 -2.617628 -0.513848 1.721908 27 1 0 -3.064829 1.657265 -0.428669 28 1 0 -0.760308 2.257741 -0.185109 29 1 0 2.527841 -1.001222 -1.650679 30 1 0 -0.865913 -1.757596 -1.363460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496886 0.000000 3 C 2.510859 1.349691 0.000000 4 C 2.986966 2.504339 1.507766 0.000000 5 C 2.515092 2.863987 2.546434 1.536392 0.000000 6 C 1.536002 2.513684 2.864372 2.534296 1.533605 7 H 1.110738 2.134331 3.116652 3.535556 2.872870 8 H 3.636971 3.156946 2.133715 1.110357 2.178644 9 H 3.480578 3.911636 3.471866 2.175800 1.105079 10 H 2.181466 3.461477 3.928248 3.495366 2.180752 11 C 4.629560 3.377483 3.057151 4.139784 5.301358 12 C 5.304923 4.142021 3.352415 3.912303 5.240687 13 C 5.820999 4.559242 3.445250 3.787371 5.296523 14 C 5.117913 3.819502 2.608441 3.006929 4.520091 15 C 3.837243 2.425605 1.460581 2.549582 3.890227 16 C 4.428271 2.959053 2.502809 3.778459 5.028371 17 H 5.508096 4.286867 4.112455 5.239541 6.377083 18 H 4.860349 3.938326 3.153090 3.393565 4.573586 19 H 6.315319 5.204916 3.993247 3.923487 5.381821 20 H 5.178309 4.087688 2.761352 2.590701 4.050233 21 H 5.891861 4.531193 3.440013 3.942415 5.400967 22 H 6.715840 5.364155 4.332307 4.818062 6.339804 23 H 6.285442 5.162461 4.445571 4.961156 6.257349 24 H 3.910062 2.895077 2.900862 3.950379 4.854552 25 H 1.108097 2.145695 3.323856 3.932976 3.474432 26 H 2.174971 2.872763 3.104721 2.786417 2.174686 27 H 2.761043 3.169051 2.973742 2.174328 1.107435 28 H 3.866420 3.283164 2.152762 1.109409 2.171775 29 H 5.384689 3.896627 3.454345 4.692304 5.986604 30 H 2.193182 1.089442 2.129028 3.502370 3.947175 6 7 8 9 10 6 C 0.000000 7 H 2.181508 0.000000 8 H 2.958918 4.379972 0.000000 9 H 2.179028 3.846672 2.402940 0.000000 10 H 1.104416 2.455810 3.911944 2.497704 0.000000 11 C 5.155785 5.479447 3.947274 6.020010 6.218171 12 C 5.409406 6.201845 3.378163 5.722144 6.486944 13 C 5.869516 6.550384 3.381662 5.735724 6.955101 14 C 5.289919 5.633241 3.066297 5.102504 6.349082 15 C 4.308592 4.382966 2.866925 4.708751 5.383791 16 C 5.134779 5.041472 3.930362 5.873298 6.208282 17 H 6.133586 6.339182 5.024195 7.099600 7.165943 18 H 4.701202 5.831837 2.653045 4.926020 5.734651 19 H 6.099998 7.066718 3.305124 5.611828 7.137473 20 H 5.087545 5.631142 2.659769 4.472534 6.077624 21 H 6.208436 6.279152 4.125425 6.020085 7.247570 22 H 6.894137 7.404448 4.479100 6.813956 7.989071 23 H 6.363130 7.220783 4.322272 6.665095 7.415192 24 H 4.431988 4.854503 3.765561 5.576466 5.437323 25 H 2.178542 1.770158 4.409704 4.326357 2.568591 26 H 1.106866 3.085984 2.791381 2.525635 1.770573 27 H 2.170556 2.673241 3.067891 1.769764 2.519549 28 H 3.471539 4.198431 1.773240 2.603709 4.318240 29 H 6.167021 5.892432 4.869174 6.835158 7.230101 30 H 3.476765 2.640250 4.092494 5.000239 4.338086 11 12 13 14 15 11 C 0.000000 12 C 1.581123 0.000000 13 C 2.680534 1.562566 0.000000 14 C 3.161087 2.680834 1.578543 0.000000 15 C 2.380204 2.632809 2.406242 1.501817 0.000000 16 C 1.489108 2.366814 2.585426 2.327250 1.376744 17 H 1.100403 2.231802 3.342313 4.004035 3.338873 18 H 2.179717 1.105003 2.176147 3.073907 2.918520 19 H 3.577885 2.173503 1.102646 2.195196 3.221537 20 H 4.034290 3.363570 2.227052 1.101158 2.183404 21 H 3.786661 3.461216 2.213057 1.103117 2.189425 22 H 3.079049 2.176779 1.104719 2.181957 3.081039 23 H 2.198574 1.101915 2.175557 3.578752 3.683633 24 H 1.102561 2.213162 3.472696 3.815225 2.773417 25 H 4.787893 5.640519 6.397452 5.876982 4.509897 26 H 4.802027 4.945899 5.622546 5.345764 4.417611 27 H 5.964243 6.015355 5.902681 4.875115 4.252295 28 H 4.725348 4.345784 3.802236 2.753683 2.753688 29 H 2.201574 2.965260 2.890616 2.652443 2.154144 30 H 3.191226 4.313183 4.825864 4.148678 2.651206 16 17 18 19 20 16 C 0.000000 17 H 2.168282 0.000000 18 H 3.020469 2.977711 0.000000 19 H 3.629921 4.252138 2.376821 0.000000 20 H 3.303204 4.963169 3.451588 2.335557 0.000000 21 H 2.707631 4.446568 4.049501 2.852598 1.765430 22 H 2.904869 3.423821 3.053336 1.773371 2.958310 23 H 3.200926 2.350060 1.776581 2.567526 4.264239 24 H 2.192955 1.772224 2.289518 4.220513 4.519525 25 H 4.821574 5.519716 5.197576 6.941535 6.060253 26 H 5.094169 5.733776 4.111516 5.789157 5.213295 27 H 5.447333 7.029965 5.472685 6.047215 4.356343 28 H 4.114141 5.805161 3.983052 3.839334 2.020301 29 H 1.084410 2.439433 3.831493 3.988364 3.725760 30 H 2.700045 3.896336 4.335970 5.637382 4.647055 21 22 23 24 25 21 H 0.000000 22 H 2.291980 0.000000 23 H 4.212393 2.378337 0.000000 24 H 4.580420 4.059740 2.836629 0.000000 25 H 6.657527 7.249927 6.518007 3.904785 0.000000 26 H 6.355097 6.663014 5.790047 3.986268 2.448568 27 H 5.597089 6.881864 7.076522 5.585333 3.805878 28 H 3.519528 4.748536 5.379263 4.750446 4.887665 29 H 2.593267 2.799521 3.574666 3.084370 5.768396 30 H 4.693410 5.460359 5.249055 2.765942 2.435514 26 27 28 29 30 26 H 0.000000 27 H 3.088480 0.000000 28 H 3.842924 2.393890 0.000000 29 H 6.171525 6.311800 4.855992 0.000000 30 H 3.759642 4.167774 4.186000 3.488862 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): 1.7634773 0.6275908 0.5608418 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 413.5024486149 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\TS IRC.chk" B after Tr= -0.000015 0.000180 -0.000130 Rot= 1.000000 -0.000046 0.000042 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) = 0.672605094464E-01 A.U. after 12 cycles NFock= 11 Conv=0.62D-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=8.79D-03 Max=9.71D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.26D-03 Max=2.35D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.07D-04 Max=4.07D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.60D-05 Max=1.19D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.35D-05 Max=1.92D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.09D-06 Max=2.48D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.05D-07 Max=5.55D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 56 RMS=7.61D-08 Max=5.83D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 1 RMS=1.13D-08 Max=7.31D-08 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.53D-09 Max=8.46D-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 -0.000132479 0.000059046 -0.000003584 2 6 -0.000075359 -0.000078804 0.000132259 3 6 0.000018795 -0.000159787 0.000193402 4 6 0.000114847 -0.000219458 0.000393626 5 6 0.000091914 0.000124288 -0.000163338 6 6 -0.000314191 0.000249577 -0.000221633 7 1 0.000005167 -0.000007047 -0.000005443 8 1 -0.000044281 -0.000059155 0.000002246 9 1 0.000001566 0.000015684 -0.000035725 10 1 -0.000003229 0.000040093 -0.000055336 11 6 0.000317867 -0.000018187 -0.000097663 12 6 0.000169223 0.000030969 -0.000075917 13 6 -0.000112617 0.000147546 -0.000006140 14 6 -0.000135267 -0.000014419 -0.000054475 15 6 -0.000019390 -0.000119857 0.000041657 16 6 0.000096072 -0.000011933 -0.000058626 17 1 0.000033711 0.000015896 -0.000015239 18 1 0.000020204 -0.000014259 -0.000004829 19 1 -0.000031447 0.000000633 -0.000004388 20 1 -0.000020135 -0.000004988 -0.000010714 21 1 -0.000012955 -0.000002328 -0.000005386 22 1 -0.000017557 0.000036404 0.000009529 23 1 0.000018676 0.000014968 -0.000015078 24 1 0.000042353 -0.000013850 -0.000006822 25 1 -0.000017223 0.000013645 0.000009139 26 1 -0.000070478 0.000031347 -0.000025965 27 1 0.000056223 -0.000000224 -0.000006145 28 1 0.000032241 -0.000058085 0.000092569 29 1 -0.000000759 0.000008728 -0.000010149 30 1 -0.000011491 -0.000006443 0.000008170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000393626 RMS 0.000098114 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 = 0.000000019 at pt 15 Maximum DWI gradient std dev = 0.043614463 at pt 143 Point Number: 57 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17534 NET REACTION COORDINATE UP TO THIS POINT = 9.99610 # 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 -2.706353 -1.078296 -0.376735 2 6 0 -1.271428 -0.932462 -0.777513 3 6 0 -0.508452 0.133656 -0.457046 4 6 0 -1.048123 1.305078 0.324011 5 6 0 -2.575547 1.281040 0.486486 6 6 0 -3.080747 -0.137289 0.778118 7 1 0 -3.349468 -0.871087 -1.258400 8 1 0 -0.564025 1.308161 1.323293 9 1 0 -2.877734 1.969554 1.296304 10 1 0 -4.174573 -0.133541 0.930878 11 6 0 1.842392 -1.657362 0.331271 12 6 0 2.310411 -0.462548 1.255048 13 6 0 2.700991 0.873530 0.545017 14 6 0 1.791752 1.345184 -0.656042 15 6 0 0.891622 0.162604 -0.872183 16 6 0 1.685165 -0.957694 -0.973708 17 1 0 2.595992 -2.458574 0.298496 18 1 0 1.483155 -0.249614 1.956011 19 1 0 2.720252 1.671225 1.306051 20 1 0 1.243108 2.265695 -0.402144 21 1 0 2.418661 1.586679 -1.530964 22 1 0 3.731655 0.770883 0.160895 23 1 0 3.170458 -0.796790 1.857411 24 1 0 0.915682 -2.099648 0.732826 25 1 0 -2.915105 -2.128201 -0.090256 26 1 0 -2.635027 -0.508165 1.720957 27 1 0 -3.053287 1.660923 -0.437564 28 1 0 -0.746376 2.253948 -0.165360 29 1 0 2.528385 -0.998842 -1.654327 30 1 0 -0.869005 -1.759509 -1.361443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496964 0.000000 3 C 2.511184 1.349606 0.000000 4 C 2.986845 2.503958 1.507821 0.000000 5 C 2.515695 2.863217 2.545510 1.536229 0.000000 6 C 1.536017 2.515139 2.866311 2.533415 1.533601 7 H 1.110795 2.133839 3.118179 3.540608 2.876669 8 H 3.629715 3.151855 2.133578 1.110371 2.178807 9 H 3.481065 3.911858 3.472499 2.175857 1.105067 10 H 2.181302 3.461954 3.929143 3.494653 2.180689 11 C 4.639792 3.383896 3.058702 4.138983 5.308152 12 C 5.311288 4.145081 3.351525 3.907824 5.244366 13 C 5.822252 4.559694 3.442684 3.780336 5.292575 14 C 5.117051 3.819096 2.607363 3.004498 4.514731 15 C 3.838062 2.426296 1.460611 2.549262 3.888205 16 C 4.433548 2.963202 2.503985 3.778237 5.029688 17 H 5.520504 4.294619 4.114375 5.238827 6.384737 18 H 4.866250 3.940325 3.152181 3.389375 4.579898 19 H 6.311868 5.201339 3.987124 3.911409 5.373027 20 H 5.175052 4.085584 2.759813 2.588403 4.042443 21 H 5.890679 4.531061 3.439850 3.941932 5.394964 22 H 6.719855 5.367758 4.332022 4.812302 6.336171 23 H 6.293454 5.166390 4.444865 4.956369 6.262059 24 H 3.923446 2.902912 2.903722 3.951686 4.866047 25 H 1.108129 2.145645 3.323027 3.929968 3.474314 26 H 2.174959 2.877809 3.110941 2.785242 2.174560 27 H 2.761771 3.164843 2.968013 2.174236 1.107436 28 H 3.871697 3.286885 2.153445 1.109455 2.171940 29 H 5.388974 3.900229 3.455201 4.691832 5.985906 30 H 2.193069 1.089461 2.128851 3.502076 3.946146 6 7 8 9 10 6 C 0.000000 7 H 2.181301 0.000000 8 H 2.953037 4.378692 0.000000 9 H 2.179110 3.849452 2.406536 0.000000 10 H 1.104448 2.453101 3.907499 2.497666 0.000000 11 C 5.171807 5.486409 3.945792 6.030373 6.235817 12 C 5.421977 6.206332 3.376752 5.730068 6.501411 13 C 5.874060 6.550119 3.384517 5.734795 6.959631 14 C 5.291105 5.630882 3.077146 5.099568 6.348384 15 C 4.311976 4.382296 2.872511 4.709081 5.385634 16 C 5.143527 5.043419 3.933086 5.877226 6.216365 17 H 6.151728 6.347640 5.022371 7.110951 7.186531 18 H 4.714790 5.837200 2.649140 4.937335 5.751022 19 H 6.099264 7.062666 3.304329 5.605938 7.136984 20 H 5.085575 5.627107 2.675769 4.466964 6.073265 21 H 6.208656 6.275844 4.137726 6.015965 7.245037 22 H 6.900330 7.406264 4.482488 6.812487 7.994954 23 H 6.377882 7.226564 4.320008 6.674438 7.432889 24 H 4.452454 4.864756 3.761827 5.591593 5.460357 25 H 2.178358 1.770188 4.397076 4.326147 2.570533 26 H 1.106870 3.085240 2.783204 2.525536 1.770528 27 H 2.170761 2.678165 3.069443 1.769850 2.519924 28 H 3.472384 4.211492 1.773091 2.600006 4.319071 29 H 6.174255 5.892558 4.873549 6.836938 7.236137 30 H 3.478666 2.636780 4.087960 5.000452 4.338811 11 12 13 14 15 11 C 0.000000 12 C 1.581134 0.000000 13 C 2.681100 1.562627 0.000000 14 C 3.161112 2.681263 1.578517 0.000000 15 C 2.380030 2.632279 2.405762 1.501814 0.000000 16 C 1.489035 2.367162 2.586854 2.327127 1.376621 17 H 1.100422 2.231741 3.342861 4.003314 3.338554 18 H 2.179584 1.105008 2.176117 3.075945 2.918650 19 H 3.577755 2.173376 1.102661 2.195045 3.219399 20 H 4.035767 3.365819 2.227254 1.101279 2.183454 21 H 3.784681 3.460190 2.213140 1.103097 2.189482 22 H 3.081350 2.176800 1.104696 2.181840 3.082700 23 H 2.198510 1.101925 2.175488 3.578593 3.682963 24 H 1.102567 2.213160 3.473095 3.816191 2.773881 25 H 4.799287 5.647147 6.399571 5.876991 4.511138 26 H 4.826921 4.967546 5.636046 5.355502 4.428494 27 H 5.964041 6.011931 5.890430 4.860229 4.242187 28 H 4.716641 4.329071 3.780811 2.740203 2.748882 29 H 2.201553 2.966410 2.893559 2.652104 2.153997 30 H 3.198029 4.317038 4.828287 4.149257 2.652113 16 17 18 19 20 16 C 0.000000 17 H 2.168121 0.000000 18 H 3.020834 2.977460 0.000000 19 H 3.630416 4.252747 2.375391 0.000000 20 H 3.303383 4.963861 3.456198 2.335225 0.000000 21 H 2.705991 4.443247 4.050450 2.854253 1.765566 22 H 2.909196 3.426085 3.052804 1.773396 2.957083 23 H 3.201128 2.349842 1.776546 2.568615 4.266038 24 H 2.192811 1.772262 2.289286 4.219543 4.522343 25 H 4.828360 5.534660 5.202018 6.938484 6.057585 26 H 5.111492 5.761168 4.132980 5.796628 5.219367 27 H 5.440361 7.030390 5.473450 6.031090 4.338895 28 H 4.108584 5.796072 3.967222 3.810790 2.003560 29 H 1.084415 2.439038 3.832544 3.991229 3.725198 30 H 2.705001 3.905162 4.337965 5.636331 4.645809 21 22 23 24 25 21 H 0.000000 22 H 2.291694 0.000000 23 H 4.210369 2.377122 0.000000 24 H 4.579596 4.061619 2.836572 0.000000 25 H 6.657705 7.255838 6.526879 3.918318 0.000000 26 H 6.364207 6.678652 5.814257 4.014568 2.446110 27 H 5.580613 6.869188 7.074055 5.591459 3.807516 28 H 3.511065 4.728496 5.360988 4.745837 4.890016 29 H 2.590787 2.806210 3.575666 3.084005 5.775237 30 H 4.694088 5.466851 5.254057 2.772502 2.436878 26 27 28 29 30 26 H 0.000000 27 H 3.088543 0.000000 28 H 3.841154 2.397418 0.000000 29 H 6.188226 6.301581 4.849920 0.000000 30 H 3.766416 4.162210 4.189688 3.493802 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): 1.7654613 0.6269489 0.5600957 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 413.4593601377 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\TS IRC.chk" B after Tr= -0.000011 0.000166 -0.000140 Rot= 1.000000 -0.000044 0.000041 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) = 0.672076218757E-01 A.U. after 12 cycles NFock= 11 Conv=0.64D-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=8.79D-03 Max=9.70D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.26D-03 Max=2.35D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.07D-04 Max=4.06D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.60D-05 Max=1.18D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.34D-05 Max=1.92D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.09D-06 Max=2.47D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.05D-07 Max=5.59D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 56 RMS=7.61D-08 Max=5.84D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 1 RMS=1.13D-08 Max=7.33D-08 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.54D-09 Max=8.46D-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 -0.000114547 0.000045906 -0.000002964 2 6 -0.000065406 -0.000062305 0.000112823 3 6 0.000013139 -0.000132706 0.000176872 4 6 0.000087142 -0.000191149 0.000359310 5 6 0.000078472 0.000106530 -0.000152060 6 6 -0.000282838 0.000217479 -0.000206113 7 1 0.000005211 -0.000008418 -0.000003469 8 1 -0.000046085 -0.000052052 -0.000005681 9 1 0.000001710 0.000012569 -0.000034709 10 1 0.000001703 0.000034639 -0.000051449 11 6 0.000267687 -0.000011021 -0.000077472 12 6 0.000168414 0.000029229 -0.000069621 13 6 -0.000073184 0.000119029 -0.000022841 14 6 -0.000116634 -0.000010965 -0.000042003 15 6 -0.000019950 -0.000098921 0.000045470 16 6 0.000073462 -0.000009136 -0.000043262 17 1 0.000027479 0.000012813 -0.000012969 18 1 0.000020826 -0.000010895 -0.000003544 19 1 -0.000022150 0.000000914 -0.000004512 20 1 -0.000017483 -0.000004340 -0.000006722 21 1 -0.000012761 -0.000000966 -0.000004969 22 1 -0.000013475 0.000029064 0.000004187 23 1 0.000018040 0.000012883 -0.000014917 24 1 0.000035625 -0.000010159 -0.000004321 25 1 -0.000013786 0.000012274 0.000008633 26 1 -0.000065202 0.000029953 -0.000027927 27 1 0.000052597 -0.000003430 -0.000001535 28 1 0.000023716 -0.000059665 0.000087630 29 1 -0.000002008 0.000007213 -0.000008116 30 1 -0.000009710 -0.000004366 0.000006248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000359310 RMS 0.000086479 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 = 0.000000027 at pt 15 Maximum DWI gradient std dev = 0.052056801 at pt 143 Point Number: 58 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17533 NET REACTION COORDINATE UP TO THIS POINT = 10.17143 # 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 -2.709293 -1.077259 -0.377071 2 6 0 -1.273099 -0.934230 -0.774574 3 6 0 -0.508125 0.129810 -0.452283 4 6 0 -1.045494 1.299162 0.333533 5 6 0 -2.574263 1.283892 0.482381 6 6 0 -3.088635 -0.131491 0.772287 7 1 0 -3.349131 -0.873692 -1.262032 8 1 0 -0.569808 1.290408 1.336820 9 1 0 -2.880146 1.975468 1.288171 10 1 0 -4.183727 -0.122170 0.915675 11 6 0 1.849584 -1.657630 0.329363 12 6 0 2.315277 -0.461854 1.253096 13 6 0 2.699303 0.876717 0.544062 14 6 0 1.788532 1.345022 -0.657103 15 6 0 0.890919 0.160099 -0.870843 16 6 0 1.687048 -0.957991 -0.974902 17 1 0 2.606023 -2.456095 0.294492 18 1 0 1.488833 -0.252872 1.956207 19 1 0 2.714028 1.673868 1.305786 20 1 0 1.237773 2.264669 -0.404083 21 1 0 2.414348 1.586707 -1.532725 22 1 0 3.730675 0.779645 0.160448 23 1 0 3.177946 -0.793504 1.853156 24 1 0 0.925290 -2.103515 0.732521 25 1 0 -2.919441 -2.125899 -0.086865 26 1 0 -2.652894 -0.502393 1.719773 27 1 0 -3.041690 1.664332 -0.446699 28 1 0 -0.732774 2.250045 -0.145022 29 1 0 2.528566 -0.996603 -1.657783 30 1 0 -0.871976 -1.761077 -1.359724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497036 0.000000 3 C 2.511536 1.349532 0.000000 4 C 2.986731 2.503547 1.507865 0.000000 5 C 2.516331 2.862346 2.544490 1.536075 0.000000 6 C 1.536035 2.516612 2.868254 2.532528 1.533601 7 H 1.110850 2.133352 3.119940 3.545965 2.880723 8 H 3.622246 3.146683 2.133467 1.110377 2.178979 9 H 3.481576 3.912015 3.473056 2.175931 1.105052 10 H 2.181134 3.462389 3.929994 3.493935 2.180626 11 C 4.649649 3.390152 3.060180 4.138129 5.314733 12 C 5.318127 4.148618 3.351117 3.904043 5.248737 13 C 5.824038 4.560516 3.440664 3.774425 5.289622 14 C 5.116277 3.818687 2.606401 3.002527 4.509561 15 C 3.838800 2.426890 1.460628 2.549055 3.886079 16 C 4.438404 2.967012 2.505040 3.778032 5.030754 17 H 5.532157 4.301925 4.116126 5.238039 6.392039 18 H 4.873198 3.943308 3.152001 3.385955 4.587217 19 H 6.309764 5.198774 3.982109 3.901241 5.366200 20 H 5.171899 4.083466 2.758280 2.586424 4.034770 21 H 5.889307 4.530693 3.439586 3.941587 5.388746 22 H 6.723853 5.371162 4.331876 4.807457 6.333257 23 H 6.301905 5.170741 4.444623 4.952368 6.267576 24 H 3.936317 2.910580 2.906231 3.952391 4.876881 25 H 1.108165 2.145568 3.322078 3.926762 3.474171 26 H 2.174950 2.883068 3.117297 2.784061 2.174428 27 H 2.762546 3.160371 2.962051 2.174147 1.107435 28 H 3.877038 3.290576 2.154129 1.109498 2.172135 29 H 5.392762 3.903409 3.455941 4.691458 5.984966 30 H 2.192931 1.089485 2.128683 3.501756 3.944993 6 7 8 9 10 6 C 0.000000 7 H 2.181095 0.000000 8 H 2.947030 4.377442 0.000000 9 H 2.179193 3.852427 2.410257 0.000000 10 H 1.104480 2.450254 3.902968 2.497632 0.000000 11 C 5.187609 5.493062 3.944535 6.040618 6.253179 12 C 5.435309 6.211361 3.376559 5.738832 6.516617 13 C 5.879523 6.550532 3.389202 5.735086 6.965054 14 C 5.292448 5.628873 3.088766 5.096873 6.347769 15 C 4.315292 4.381755 2.878384 4.709335 5.387333 16 C 5.151981 5.045061 3.936083 5.880982 6.224056 17 H 6.169376 6.355362 5.020820 7.122093 7.206510 18 H 4.729652 5.843661 2.646385 4.949722 5.768685 19 H 6.100396 7.060145 3.306294 5.602326 7.138415 20 H 5.083624 5.623618 2.692077 4.461460 6.068891 21 H 6.208712 6.272522 4.150574 6.011677 7.242204 22 H 6.907061 7.408146 4.487636 6.812100 8.001337 23 H 6.393479 7.232811 4.319138 6.684826 7.451429 24 H 4.472366 4.874565 3.757554 5.606086 5.482822 25 H 2.178172 1.770218 4.383927 4.325909 2.572632 26 H 1.106873 3.084440 2.774894 2.525415 1.770478 27 H 2.170970 2.683441 3.070987 1.769937 2.520298 28 H 3.473219 4.225017 1.772939 2.596275 4.319903 29 H 6.181149 5.892287 4.878318 6.838568 7.241698 30 H 3.480603 2.633115 4.083408 5.000587 4.339488 11 12 13 14 15 11 C 0.000000 12 C 1.581150 0.000000 13 C 2.681610 1.562683 0.000000 14 C 3.161133 2.681627 1.578484 0.000000 15 C 2.379848 2.631871 2.405359 1.501811 0.000000 16 C 1.488966 2.367446 2.588062 2.327051 1.376509 17 H 1.100437 2.231693 3.343445 4.002788 3.338272 18 H 2.179475 1.105011 2.176089 3.077738 2.918949 19 H 3.577645 2.173266 1.102674 2.194907 3.217598 20 H 4.036915 3.367668 2.227433 1.101410 2.183435 21 H 3.783128 3.459367 2.213217 1.103073 2.189551 22 H 3.083398 2.176821 1.104676 2.181733 3.084090 23 H 2.198455 1.101935 2.175423 3.578431 3.682394 24 H 1.102574 2.213168 3.473387 3.816890 2.774150 25 H 4.810002 5.653921 6.401880 5.876860 4.512123 26 H 4.851816 4.990206 5.650686 5.365514 4.439459 27 H 5.963411 6.008916 5.878856 4.845336 4.231788 28 H 4.707816 4.312742 3.760321 2.727320 2.744279 29 H 2.201528 2.967266 2.895963 2.651833 2.153862 30 H 3.204778 4.321272 4.830776 4.149678 2.652870 16 17 18 19 20 16 C 0.000000 17 H 2.167993 0.000000 18 H 3.021239 2.977180 0.000000 19 H 3.630828 4.253349 2.374126 0.000000 20 H 3.303516 4.964446 3.460060 2.334958 0.000000 21 H 2.704741 4.440688 4.051330 2.855617 1.765727 22 H 2.912870 3.428239 3.052326 1.773416 2.956104 23 H 3.201210 2.349625 1.776515 2.569584 4.267531 24 H 2.192668 1.772299 2.289076 4.218630 4.524439 25 H 4.834497 5.548443 5.207231 6.936403 6.054763 26 H 5.128736 5.788314 4.155967 5.806147 5.225389 27 H 5.432913 7.030217 5.474968 6.016610 4.321577 28 H 4.103137 5.786924 3.951619 3.783816 1.987557 29 H 1.084422 2.438749 3.833420 3.993564 3.724755 30 H 2.709545 3.913561 4.340910 5.635886 4.644451 21 22 23 24 25 21 H 0.000000 22 H 2.291485 0.000000 23 H 4.208644 2.376040 0.000000 24 H 4.578905 4.063257 2.836619 0.000000 25 H 6.657572 7.261363 6.535831 3.931139 0.000000 26 H 6.373384 6.695152 5.839625 4.042482 2.443514 27 H 5.563617 6.856838 7.072070 5.596800 3.809236 28 H 3.502872 4.709327 5.343186 4.740542 4.892216 29 H 2.588856 2.811776 3.576261 3.083716 5.781339 30 H 4.694413 5.472712 5.259340 2.779374 2.438315 26 27 28 29 30 26 H 0.000000 27 H 3.088602 0.000000 28 H 3.839301 2.401076 0.000000 29 H 6.204809 6.290870 4.844120 0.000000 30 H 3.773494 4.156285 4.193325 3.498134 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): 1.7676610 0.6262385 0.5592944 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 413.4120283549 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\TS IRC.chk" B after Tr= -0.000005 0.000152 -0.000153 Rot= 1.000000 -0.000042 0.000038 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) = 0.671612559478E-01 A.U. after 12 cycles NFock= 11 Conv=0.62D-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=8.79D-03 Max=9.68D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.26D-03 Max=2.35D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.07D-04 Max=4.05D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.60D-05 Max=1.18D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.34D-05 Max=1.91D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.09D-06 Max=2.47D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.06D-07 Max=5.62D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 56 RMS=7.60D-08 Max=5.86D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 1 RMS=1.13D-08 Max=7.35D-08 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.54D-09 Max=8.45D-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 -0.000099537 0.000036026 -0.000004072 2 6 -0.000056728 -0.000048438 0.000095763 3 6 0.000007668 -0.000108918 0.000160395 4 6 0.000061662 -0.000163532 0.000322549 5 6 0.000065868 0.000090097 -0.000138272 6 6 -0.000252502 0.000186914 -0.000189633 7 1 0.000005334 -0.000008935 -0.000001735 8 1 -0.000046689 -0.000044734 -0.000012825 9 1 0.000002042 0.000009615 -0.000032966 10 1 0.000006312 0.000029481 -0.000047297 11 6 0.000224165 -0.000005559 -0.000059623 12 6 0.000165946 0.000027158 -0.000063210 13 6 -0.000039071 0.000093901 -0.000036270 14 6 -0.000099705 -0.000008216 -0.000030495 15 6 -0.000020106 -0.000080806 0.000048734 16 6 0.000054387 -0.000006810 -0.000029319 17 1 0.000022161 0.000010100 -0.000010951 18 1 0.000021118 -0.000008006 -0.000002553 19 1 -0.000014106 0.000001357 -0.000004458 20 1 -0.000014895 -0.000003821 -0.000003293 21 1 -0.000012600 0.000000060 -0.000004337 22 1 -0.000009812 0.000022583 -0.000000328 23 1 0.000017158 0.000011024 -0.000014608 24 1 0.000029821 -0.000007107 -0.000002215 25 1 -0.000011140 0.000011199 0.000007628 26 1 -0.000059854 0.000028316 -0.000029711 27 1 0.000048544 -0.000005942 0.000002975 28 1 0.000015647 -0.000060213 0.000081500 29 1 -0.000002995 0.000005952 -0.000006226 30 1 -0.000008093 -0.000002745 0.000004852 ------------------------------------------------------------------- Cartesian Forces: Max 0.000322549 RMS 0.000075851 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 = 0.000000031 at pt 13 Maximum DWI gradient std dev = 0.061579707 at pt 143 Point Number: 59 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17532 NET REACTION COORDINATE UP TO THIS POINT = 10.34676 # 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 -2.712180 -1.076367 -0.377536 2 6 0 -1.274758 -0.935847 -0.771730 3 6 0 -0.507918 0.126140 -0.447378 4 6 0 -1.043259 1.293261 0.343187 5 6 0 -2.573234 1.286630 0.478155 6 6 0 -3.096701 -0.125806 0.766160 7 1 0 -3.348776 -0.876744 -1.265793 8 1 0 -0.576305 1.272719 1.350395 9 1 0 -2.882933 1.981245 1.279841 10 1 0 -4.192983 -0.111002 0.899917 11 6 0 1.856491 -1.657789 0.327740 12 6 0 2.320756 -0.461117 1.251068 13 6 0 2.698449 0.879606 0.542591 14 6 0 1.785385 1.344916 -0.657943 15 6 0 0.890119 0.157775 -0.869202 16 6 0 1.688622 -0.958252 -0.975828 17 1 0 2.615317 -2.453902 0.290681 18 1 0 1.495552 -0.255610 1.956654 19 1 0 2.709800 1.676274 1.304895 20 1 0 1.232601 2.263559 -0.405089 21 1 0 2.409550 1.587153 -1.534557 22 1 0 3.730119 0.787432 0.158612 23 1 0 3.186169 -0.790425 1.848477 24 1 0 0.934505 -2.106701 0.732838 25 1 0 -2.923471 -2.123742 -0.083471 26 1 0 -2.671163 -0.496616 1.718311 27 1 0 -3.030184 1.667541 -0.455928 28 1 0 -0.719689 2.246042 -0.124346 29 1 0 2.528382 -0.994483 -1.661016 30 1 0 -0.874807 -1.762342 -1.358229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497102 0.000000 3 C 2.511906 1.349469 0.000000 4 C 2.986616 2.503109 1.507897 0.000000 5 C 2.516995 2.861408 2.543399 1.535931 0.000000 6 C 1.536054 2.518084 2.870183 2.531656 1.533604 7 H 1.110903 2.132872 3.121868 3.551500 2.884963 8 H 3.614679 3.141499 2.133379 1.110376 2.179155 9 H 3.482103 3.912109 3.473528 2.176016 1.105036 10 H 2.180962 3.462775 3.930795 3.493232 2.180561 11 C 4.659208 3.396286 3.061640 4.137328 5.321155 12 C 5.325535 4.152686 3.351266 3.901113 5.253870 13 C 5.826437 4.561764 3.439264 3.769781 5.287766 14 C 5.115596 3.818285 2.605568 3.001025 4.504628 15 C 3.839453 2.427387 1.460631 2.548954 3.883877 16 C 4.442855 2.970486 2.505984 3.777868 5.031598 17 H 5.543134 4.308816 4.117759 5.237286 6.399045 18 H 4.881300 3.947331 3.152616 3.383465 4.595593 19 H 6.309157 5.197332 3.978326 3.893203 5.361508 20 H 5.168864 4.081357 2.756765 2.584750 4.027269 21 H 5.887711 4.530073 3.439205 3.941343 5.382328 22 H 6.727883 5.374386 4.331914 4.803651 6.331158 23 H 6.310896 5.175568 4.444920 4.949313 6.273966 24 H 3.948775 2.918128 2.908448 3.952609 4.887104 25 H 1.108203 2.145472 3.321039 3.923410 3.474007 26 H 2.174942 2.888456 3.123726 2.782930 2.174291 27 H 2.763386 3.155769 2.955980 2.174061 1.107433 28 H 3.882335 3.294181 2.154804 1.109539 2.172351 29 H 5.396064 3.906168 3.456563 4.691186 5.983813 30 H 2.192775 1.089512 2.128526 3.501415 3.943754 6 7 8 9 10 6 C 0.000000 7 H 2.180891 0.000000 8 H 2.941020 4.376212 0.000000 9 H 2.179273 3.855563 2.414025 0.000000 10 H 1.104511 2.447315 3.898458 2.497613 0.000000 11 C 5.203201 5.499472 3.943628 6.050720 6.270253 12 C 5.449442 6.216988 3.377724 5.748421 6.532587 13 C 5.885967 6.551638 3.395748 5.736635 6.971430 14 C 5.293945 5.627155 3.101002 5.094420 6.347244 15 C 4.318514 4.381296 2.884460 4.709496 5.388873 16 C 5.160117 5.046396 3.939346 5.884540 6.231335 17 H 6.186538 6.362424 5.019676 7.133002 7.225877 18 H 4.745831 5.851281 2.644982 4.963137 5.787662 19 H 6.103539 7.059227 3.311105 5.601098 7.141903 20 H 5.081708 5.620617 2.708437 4.456043 6.064532 21 H 6.208569 6.269079 4.163790 6.007206 7.239050 22 H 6.914375 7.410072 4.494567 6.812841 8.008262 23 H 6.409960 7.239588 4.319822 6.696230 7.470828 24 H 4.491734 4.884037 3.752919 5.619906 5.504713 25 H 2.177987 1.770247 4.370481 4.325642 2.574847 26 H 1.106877 3.083592 2.766647 2.525252 1.770425 27 H 2.171179 2.689010 3.072491 1.770024 2.520642 28 H 3.474026 4.238726 1.772788 2.592583 4.320711 29 H 6.187677 5.891609 4.883430 6.840024 7.246770 30 H 3.482541 2.629326 4.078890 5.000643 4.340098 11 12 13 14 15 11 C 0.000000 12 C 1.581171 0.000000 13 C 2.682057 1.562732 0.000000 14 C 3.161149 2.681921 1.578443 0.000000 15 C 2.379668 2.631596 2.405049 1.501810 0.000000 16 C 1.488899 2.367658 2.589029 2.327015 1.376406 17 H 1.100448 2.231659 3.344046 4.002461 3.338038 18 H 2.179391 1.105010 2.176063 3.079253 2.919400 19 H 3.577562 2.173177 1.102686 2.194783 3.216174 20 H 4.037728 3.369095 2.227585 1.101549 2.183350 21 H 3.782020 3.458757 2.213285 1.103048 2.189632 22 H 3.085157 2.176841 1.104662 2.181637 3.085201 23 H 2.198410 1.101944 2.175364 3.578270 3.681944 24 H 1.102581 2.213188 3.473575 3.817319 2.774231 25 H 4.820191 5.661028 6.404533 5.876643 4.512889 26 H 4.876644 5.013864 5.666484 5.375745 4.450414 27 H 5.962512 6.006461 5.868145 4.830590 4.221251 28 H 4.699040 4.297066 3.741072 2.715170 2.739918 29 H 2.201491 2.967797 2.897761 2.651601 2.153735 30 H 3.211450 4.325880 4.833339 4.149949 2.653481 16 17 18 19 20 16 C 0.000000 17 H 2.167897 0.000000 18 H 3.021661 2.976882 0.000000 19 H 3.631147 4.253930 2.373050 0.000000 20 H 3.303599 4.964921 3.463118 2.334751 0.000000 21 H 2.703886 4.438914 4.052125 2.856673 1.765908 22 H 2.915832 3.430229 3.051914 1.773430 2.955386 23 H 3.201174 2.349417 1.776489 2.570411 4.268700 24 H 2.192526 1.772338 2.288894 4.217799 4.525805 25 H 4.840049 5.561220 5.213424 6.935519 6.051842 26 H 5.145797 5.815149 4.180478 5.817828 5.231326 27 H 5.425147 7.029609 5.477348 6.003997 4.304551 28 H 4.097864 5.777887 3.936510 3.758824 1.972450 29 H 1.084431 2.438562 3.834085 3.995308 3.724411 30 H 2.713662 3.921495 4.344801 5.636108 4.643008 21 22 23 24 25 21 H 0.000000 22 H 2.291348 0.000000 23 H 4.207248 2.375112 0.000000 24 H 4.578362 4.064628 2.836763 0.000000 25 H 6.657139 7.266622 6.545063 3.943428 0.000000 26 H 6.382545 6.712514 5.866140 4.069935 2.440823 27 H 5.546225 6.844994 7.070708 5.601502 3.811029 28 H 3.494991 4.691310 5.326151 4.734711 4.894215 29 H 2.587462 2.816104 3.576432 3.083507 5.786759 30 H 4.694380 5.477910 5.264894 2.786531 2.439804 26 27 28 29 30 26 H 0.000000 27 H 3.088655 0.000000 28 H 3.837422 2.404786 0.000000 29 H 6.221173 6.279830 4.838628 0.000000 30 H 3.780749 4.150169 4.196864 3.501854 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): 1.7700828 0.6254476 0.5584281 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 413.3592138496 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\TS IRC.chk" B after Tr= 0.000001 0.000140 -0.000167 Rot= 1.000000 -0.000041 0.000035 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) = 0.671209147542E-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=8.79D-03 Max=9.66D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.26D-03 Max=2.34D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.06D-04 Max=4.04D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.60D-05 Max=1.18D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.34D-05 Max=1.91D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.09D-06 Max=2.47D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.06D-07 Max=5.65D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 55 RMS=7.59D-08 Max=5.87D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 1 RMS=1.13D-08 Max=7.36D-08 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.54D-09 Max=8.43D-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 -0.000086813 0.000028884 -0.000006304 2 6 -0.000049199 -0.000036885 0.000080764 3 6 0.000002540 -0.000088231 0.000143833 4 6 0.000038911 -0.000136995 0.000284203 5 6 0.000054111 0.000074960 -0.000122722 6 6 -0.000222951 0.000158090 -0.000172080 7 1 0.000005468 -0.000008745 -0.000000267 8 1 -0.000046045 -0.000037416 -0.000018831 9 1 0.000002432 0.000006929 -0.000030578 10 1 0.000010476 0.000024648 -0.000042861 11 6 0.000186632 -0.000001574 -0.000044136 12 6 0.000161429 0.000024751 -0.000056751 13 6 -0.000010778 0.000072199 -0.000046284 14 6 -0.000084243 -0.000006138 -0.000020144 15 6 -0.000019751 -0.000065335 0.000051096 16 6 0.000038629 -0.000004958 -0.000016951 17 1 0.000017642 0.000007788 -0.000009163 18 1 0.000021113 -0.000005611 -0.000001873 19 1 -0.000007413 0.000001789 -0.000004371 20 1 -0.000012345 -0.000003472 -0.000000483 21 1 -0.000012448 0.000000735 -0.000003432 22 1 -0.000006817 0.000017008 -0.000003891 23 1 0.000015988 0.000009376 -0.000014180 24 1 0.000024913 -0.000004617 -0.000000526 25 1 -0.000009145 0.000010285 0.000006273 26 1 -0.000054371 0.000026450 -0.000031141 27 1 0.000044099 -0.000007786 0.000007099 28 1 0.000008325 -0.000059502 0.000074330 29 1 -0.000003745 0.000004905 -0.000004491 30 1 -0.000006642 -0.000001533 0.000003861 ------------------------------------------------------------------- Cartesian Forces: Max 0.000284203 RMS 0.000066123 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 = 0.000000033 at pt 15 Maximum DWI gradient std dev = 0.072018822 at pt 95 Point Number: 60 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17532 NET REACTION COORDINATE UP TO THIS POINT = 10.52207 # 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 -2.715047 -1.075580 -0.378188 2 6 0 -1.276416 -0.937322 -0.768980 3 6 0 -0.507853 0.122653 -0.442347 4 6 0 -1.041470 1.287434 0.352863 5 6 0 -2.572495 1.289241 0.473874 6 6 0 -3.104925 -0.120278 0.759758 7 1 0 -3.348396 -0.880069 -1.269738 8 1 0 -0.583460 1.255318 1.363858 9 1 0 -2.886060 1.986807 1.271459 10 1 0 -4.202305 -0.100114 0.883704 11 6 0 1.863144 -1.657854 0.326421 12 6 0 2.326893 -0.460345 1.248968 13 6 0 2.698479 0.882184 0.540593 14 6 0 1.782313 1.344856 -0.658533 15 6 0 0.889215 0.155626 -0.867224 16 6 0 1.689890 -0.958480 -0.976456 17 1 0 2.623910 -2.452011 0.287061 18 1 0 1.503360 -0.257821 1.957358 19 1 0 2.707667 1.678450 1.303362 20 1 0 1.227617 2.262360 -0.405109 21 1 0 2.404238 1.588010 -1.536451 22 1 0 3.730025 0.794204 0.155329 23 1 0 3.195174 -0.787559 1.843372 24 1 0 0.943365 -2.109228 0.733816 25 1 0 -2.927314 -2.121702 -0.080240 26 1 0 -2.689736 -0.490922 1.716536 27 1 0 -3.018920 1.670594 -0.465101 28 1 0 -0.707302 2.241964 -0.103604 29 1 0 2.527839 -0.992463 -1.663995 30 1 0 -0.877483 -1.763348 -1.356885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497161 0.000000 3 C 2.512286 1.349416 0.000000 4 C 2.986491 2.502652 1.507920 0.000000 5 C 2.517679 2.860434 2.542269 1.535801 0.000000 6 C 1.536075 2.519532 2.872082 2.530823 1.533609 7 H 1.110953 2.132402 3.123894 3.557079 2.889309 8 H 3.607142 3.136376 2.133313 1.110367 2.179331 9 H 3.482642 3.912144 3.473912 2.176109 1.105017 10 H 2.180789 3.463106 3.931541 3.492558 2.180493 11 C 4.668549 3.402339 3.063142 4.136691 5.327477 12 C 5.333601 4.157337 3.352046 3.899180 5.259831 13 C 5.829517 4.563483 3.438550 3.766523 5.287090 14 C 5.115013 3.817900 2.604876 2.999996 4.499977 15 C 3.840017 2.427786 1.460619 2.548951 3.881632 16 C 4.446921 2.973629 2.506830 3.777771 5.032259 17 H 5.553520 4.315328 4.119329 5.236678 6.405817 18 H 4.890650 3.952441 3.154096 3.382067 4.605075 19 H 6.310160 5.197094 3.975874 3.887464 5.359072 20 H 5.165962 4.079282 2.755284 2.583362 4.020003 21 H 5.885861 4.529186 3.438693 3.941162 5.375736 22 H 6.731990 5.377452 4.332183 4.800986 6.329952 23 H 6.320522 5.180920 4.445830 4.947359 6.281292 24 H 3.960929 2.925609 2.910444 3.952469 4.896778 25 H 1.108243 2.145363 3.319946 3.919974 3.473826 26 H 2.174932 2.893878 3.130154 2.781894 2.174151 27 H 2.764302 3.151172 2.949932 2.173979 1.107429 28 H 3.887484 3.297646 2.155459 1.109575 2.172581 29 H 5.398894 3.908510 3.457070 4.691015 5.982480 30 H 2.192604 1.089542 2.128382 3.501058 3.942467 6 7 8 9 10 6 C 0.000000 7 H 2.180691 0.000000 8 H 2.935131 4.374995 0.000000 9 H 2.179346 3.858810 2.417764 0.000000 10 H 1.104542 2.444340 3.894071 2.497618 0.000000 11 C 5.218585 5.505709 3.943187 6.060660 6.287034 12 C 5.464395 6.223259 3.380363 5.758814 6.549321 13 C 5.893426 6.553437 3.404132 5.739463 6.978787 14 C 5.295590 5.625659 3.113674 5.092218 6.346818 15 C 4.321614 4.380871 2.890644 4.709553 5.390244 16 C 5.167908 5.047424 3.942854 5.887882 6.238185 17 H 6.203223 6.368915 5.019064 7.143663 7.244627 18 H 4.763345 5.860109 2.645118 4.977532 5.807945 19 H 6.108777 7.059941 3.318767 5.602311 7.147526 20 H 5.079842 5.618037 2.724587 4.450746 6.060229 21 H 6.208197 6.265409 4.177178 6.002554 7.235560 22 H 6.922294 7.412021 4.503257 6.814736 8.015747 23 H 6.427342 7.246952 4.322193 6.708621 7.491077 24 H 4.510571 4.893289 3.748109 5.633033 5.526023 25 H 2.177806 1.770273 4.356988 4.325349 2.577132 26 H 1.106879 3.082709 2.758648 2.525031 1.770369 27 H 2.171382 2.694787 3.073925 1.770108 2.520929 28 H 3.474792 4.252333 1.772640 2.588994 4.321476 29 H 6.193813 5.890519 4.888824 6.841290 7.251338 30 H 3.484445 2.625488 4.074462 5.000624 4.340625 11 12 13 14 15 11 C 0.000000 12 C 1.581196 0.000000 13 C 2.682433 1.562772 0.000000 14 C 3.161161 2.682140 1.578394 0.000000 15 C 2.379504 2.631465 2.404844 1.501814 0.000000 16 C 1.488835 2.367788 2.589737 2.327010 1.376316 17 H 1.100454 2.231640 3.344652 4.002329 3.337861 18 H 2.179333 1.105006 2.176039 3.080467 2.919996 19 H 3.577507 2.173107 1.102697 2.194675 3.215153 20 H 4.038206 3.370089 2.227706 1.101692 2.183207 21 H 3.781363 3.458366 2.213341 1.103020 2.189722 22 H 3.086601 2.176860 1.104652 2.181552 3.086033 23 H 2.198376 1.101952 2.175311 3.578113 3.681627 24 H 1.102589 2.213220 3.473659 3.817482 2.774135 25 H 4.830013 5.668650 6.407677 5.876397 4.513476 26 H 4.901313 5.038464 5.683408 5.386117 4.461248 27 H 5.961512 6.004719 5.858470 4.816157 4.210742 28 H 4.690490 4.282320 3.723350 2.703874 2.735834 29 H 2.201436 2.967976 2.898902 2.651382 2.153611 30 H 3.218026 4.330855 4.835988 4.150078 2.653951 16 17 18 19 20 16 C 0.000000 17 H 2.167834 0.000000 18 H 3.022082 2.976574 0.000000 19 H 3.631369 4.254479 2.372174 0.000000 20 H 3.303626 4.965282 3.465342 2.334603 0.000000 21 H 2.703424 4.437930 4.052823 2.857409 1.766103 22 H 2.918046 3.432020 3.051574 1.773439 2.954931 23 H 3.201019 2.349223 1.776471 2.571083 4.269537 24 H 2.192385 1.772378 2.288746 4.217066 4.526448 25 H 4.845087 5.573160 5.220798 6.936031 6.048883 26 H 5.162552 5.841584 4.206470 5.831711 5.237136 27 H 5.417233 7.028738 5.480703 5.993440 4.287990 28 H 4.092828 5.769142 3.922182 3.736190 1.958375 29 H 1.084446 2.438469 3.834508 3.996414 3.724144 30 H 2.717342 3.928941 4.349624 5.637038 4.641514 21 22 23 24 25 21 H 0.000000 22 H 2.291279 0.000000 23 H 4.206199 2.374348 0.000000 24 H 4.577972 4.065716 2.837000 0.000000 25 H 6.656423 7.271738 6.554775 3.955376 0.000000 26 H 6.391593 6.730695 5.893746 4.096837 2.438091 27 H 5.528585 6.833832 7.070115 5.605726 3.812875 28 H 3.487462 4.674712 5.310183 4.728514 4.895976 29 H 2.586578 2.819109 3.576163 3.083378 5.791559 30 H 4.693990 5.482427 5.270706 2.793949 2.441321 26 27 28 29 30 26 H 0.000000 27 H 3.088698 0.000000 28 H 3.835573 2.408469 0.000000 29 H 6.237196 6.268633 4.833475 0.000000 30 H 3.788040 4.144031 4.200262 3.504968 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): 1.7727276 0.6245661 0.5574889 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 413.2997728707 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\TS IRC.chk" B after Tr= 0.000009 0.000130 -0.000183 Rot= 1.000000 -0.000040 0.000032 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) = 0.670861397132E-01 A.U. after 12 cycles NFock= 11 Conv=0.55D-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=8.79D-03 Max=9.64D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.26D-03 Max=2.34D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.06D-04 Max=4.03D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.60D-05 Max=1.18D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.34D-05 Max=1.91D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.08D-06 Max=2.47D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.06D-07 Max=5.68D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 55 RMS=7.59D-08 Max=5.89D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 1 RMS=1.12D-08 Max=7.38D-08 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.54D-09 Max=8.41D-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 -0.000075713 0.000023880 -0.000009000 2 6 -0.000042638 -0.000027319 0.000067499 3 6 -0.000002035 -0.000070412 0.000127108 4 6 0.000019392 -0.000111958 0.000245261 5 6 0.000043328 0.000061126 -0.000106198 6 6 -0.000194027 0.000131238 -0.000153441 7 1 0.000005550 -0.000008018 0.000000926 8 1 -0.000044199 -0.000030329 -0.000023448 9 1 0.000002785 0.000004591 -0.000027676 10 1 0.000014061 0.000020175 -0.000038154 11 6 0.000154247 0.000001202 -0.000031008 12 6 0.000154429 0.000022041 -0.000050292 13 6 0.000011321 0.000053908 -0.000052822 14 6 -0.000070014 -0.000004638 -0.000011151 15 6 -0.000018798 -0.000052257 0.000052184 16 6 0.000025946 -0.000003549 -0.000006329 17 1 0.000013795 0.000005880 -0.000007574 18 1 0.000020828 -0.000003709 -0.000001523 19 1 -0.000002132 0.000002053 -0.000004382 20 1 -0.000009827 -0.000003321 0.000001673 21 1 -0.000012273 0.000001060 -0.000002215 22 1 -0.000004700 0.000012357 -0.000006403 23 1 0.000014480 0.000007927 -0.000013662 24 1 0.000020827 -0.000002610 0.000000727 25 1 -0.000007643 0.000009406 0.000004737 26 1 -0.000048713 0.000024377 -0.000032038 27 1 0.000039355 -0.000009015 0.000010601 28 1 0.000002001 -0.000057438 0.000066361 29 1 -0.000004277 0.000004028 -0.000002924 30 1 -0.000005357 -0.000000675 0.000003164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000245261 RMS 0.000057177 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 = 0.000000033 at pt 17 Maximum DWI gradient std dev = 0.083225025 at pt 95 Point Number: 61 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17531 NET REACTION COORDINATE UP TO THIS POINT = 10.69738 # OF POINTS ALONG THE PATH = 144 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.717923 -1.074859 -0.379078 2 6 0 -1.278083 -0.938661 -0.766321 3 6 0 -0.507952 0.119354 -0.437211 4 6 0 -1.040168 1.281744 0.362451 5 6 0 -2.572078 1.291714 0.469598 6 6 0 -3.113271 -0.114949 0.753117 7 1 0 -3.347986 -0.883487 -1.273908 8 1 0 -0.591191 1.238424 1.377058 9 1 0 -2.889494 1.992087 1.263164 10 1 0 -4.211646 -0.089587 0.867165 11 6 0 1.869574 -1.657841 0.325421 12 6 0 2.333716 -0.459548 1.246802 13 6 0 2.699416 0.884446 0.538070 14 6 0 1.779322 1.344831 -0.658853 15 6 0 0.888202 0.153642 -0.864885 16 6 0 1.690856 -0.958681 -0.976759 17 1 0 2.631844 -2.450433 0.283633 18 1 0 1.512288 -0.259515 1.958327 19 1 0 2.707666 1.680401 1.301189 20 1 0 1.222846 2.261067 -0.404117 21 1 0 2.398402 1.589259 -1.538392 22 1 0 3.730416 0.799951 0.150586 23 1 0 3.204992 -0.784913 1.837841 24 1 0 0.951910 -2.111125 0.735481 25 1 0 -2.931083 -2.119753 -0.077334 26 1 0 -2.708485 -0.485400 1.714420 27 1 0 -3.008052 1.673527 -0.474083 28 1 0 -0.695773 2.237848 -0.083067 29 1 0 2.526947 -0.990525 -1.666691 30 1 0 -0.879994 -1.764140 -1.355624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497213 0.000000 3 C 2.512668 1.349374 0.000000 4 C 2.986353 2.502184 1.507933 0.000000 5 C 2.518371 2.859457 2.541131 1.535685 0.000000 6 C 1.536096 2.520934 2.873929 2.530045 1.533615 7 H 1.111001 2.131945 3.125948 3.562572 2.893674 8 H 3.599761 3.131388 2.133264 1.110353 2.179503 9 H 3.483182 3.912127 3.474211 2.176207 1.104998 10 H 2.180617 3.463379 3.932226 3.491928 2.180421 11 C 4.677747 3.408352 3.064744 4.136318 5.333754 12 C 5.342392 4.162608 3.353521 3.898367 5.266667 13 C 5.833318 4.565703 3.438567 3.764727 5.287646 14 C 5.114527 3.817539 2.604331 2.999427 4.495654 15 C 3.840490 2.428091 1.460591 2.549035 3.879381 16 C 4.450624 2.976454 2.507594 3.777760 5.032776 17 H 5.563398 4.321503 4.120891 5.236318 6.412414 18 H 4.901319 3.958676 3.156503 3.381912 4.615698 19 H 6.312826 5.198103 3.974808 3.884123 5.358947 20 H 5.163206 4.077266 2.753850 2.582234 4.013038 21 H 5.883733 4.528025 3.438039 3.941006 5.369006 22 H 6.736211 5.380386 4.332722 4.799529 6.329695 23 H 6.330855 5.186836 4.447417 4.946639 6.289596 24 H 3.972879 2.933079 2.912291 3.952099 4.905967 25 H 1.108282 2.145249 3.318837 3.916523 3.473634 26 H 2.174921 2.899237 3.136493 2.780989 2.174011 27 H 2.765290 3.146700 2.944030 2.173902 1.107424 28 H 3.892395 3.300928 2.156086 1.109607 2.172815 29 H 5.401271 3.910449 3.457465 4.690941 5.981004 30 H 2.192427 1.089573 2.128251 3.500692 3.941171 6 7 8 9 10 6 C 0.000000 7 H 2.180498 0.000000 8 H 2.929472 4.373790 0.000000 9 H 2.179410 3.862108 2.421399 0.000000 10 H 1.104572 2.441388 3.889897 2.497653 0.000000 11 C 5.233754 5.511843 3.943305 6.070425 6.303502 12 C 5.480159 6.230204 3.384547 5.769983 6.566793 13 C 5.901895 6.555907 3.414278 5.743565 6.987118 14 C 5.297366 5.624320 3.126594 5.090278 6.346494 15 C 4.324564 4.380436 2.896838 4.709507 5.391438 16 C 5.175325 5.048156 3.946576 5.891000 6.244590 17 H 6.219425 6.374921 5.019084 7.154065 7.262745 18 H 4.782178 5.870174 2.646946 4.992859 5.829488 19 H 6.116124 7.062263 3.329198 5.605960 7.155286 20 H 5.078046 5.615805 2.740277 4.445618 6.056025 21 H 6.207566 6.261421 4.190537 5.997735 7.231733 22 H 6.930811 7.413968 4.513622 6.817787 8.023785 23 H 6.445613 7.254945 4.326341 6.721960 7.512138 24 H 4.528877 4.902433 3.743296 5.645457 5.546735 25 H 2.177631 1.770297 4.343697 4.325031 2.579436 26 H 1.106882 3.081807 2.751057 2.524745 1.770311 27 H 2.171576 2.700666 3.075264 1.770188 2.521142 28 H 3.475508 4.265567 1.772498 2.585565 4.322182 29 H 6.199529 5.889022 4.894426 6.842357 7.255395 30 H 3.486280 2.621681 4.070178 5.000538 4.341062 11 12 13 14 15 11 C 0.000000 12 C 1.581226 0.000000 13 C 2.682737 1.562804 0.000000 14 C 3.161167 2.682286 1.578338 0.000000 15 C 2.379367 2.631490 2.404757 1.501824 0.000000 16 C 1.488771 2.367832 2.590177 2.327027 1.376237 17 H 1.100457 2.231636 3.345254 4.002387 3.337752 18 H 2.179300 1.105000 2.176016 3.081373 2.920738 19 H 3.577482 2.173057 1.102707 2.194583 3.214548 20 H 4.038356 3.370654 2.227792 1.101837 2.183011 21 H 3.781152 3.458193 2.213383 1.102993 2.189820 22 H 3.087725 2.176878 1.104648 2.181480 3.086597 23 H 2.198354 1.101958 2.175264 3.577964 3.681458 24 H 1.102598 2.213266 3.473643 3.817382 2.773878 25 H 4.839616 5.676947 6.411431 5.876174 4.513923 26 H 4.925704 5.063905 5.701374 5.396534 4.471839 27 H 5.960575 6.003827 5.849981 4.802200 4.200425 28 H 4.682334 4.268759 3.707400 2.693530 2.732056 29 H 2.201354 2.967780 2.899350 2.651144 2.153484 30 H 3.224490 4.336187 4.838725 4.150078 2.654285 16 17 18 19 20 16 C 0.000000 17 H 2.167804 0.000000 18 H 3.022490 2.976261 0.000000 19 H 3.631487 4.254992 2.371504 0.000000 20 H 3.303593 4.965532 3.466735 2.334509 0.000000 21 H 2.703340 4.437723 4.053419 2.857827 1.766306 22 H 2.919503 3.433593 3.051309 1.773442 2.954736 23 H 3.200747 2.349046 1.776460 2.571596 4.270044 24 H 2.192244 1.772420 2.288632 4.216441 4.526384 25 H 4.849678 5.584425 5.229526 6.938082 6.045949 26 H 5.178865 5.867506 4.233845 5.847747 5.242771 27 H 5.409337 7.027774 5.485138 5.985070 4.272071 28 H 4.088089 5.760858 3.908918 3.716222 1.945434 29 H 1.084467 2.438463 3.834666 3.996850 3.723925 30 H 2.720583 3.935883 4.355362 5.638690 4.639999 21 22 23 24 25 21 H 0.000000 22 H 2.291269 0.000000 23 H 4.205501 2.373752 0.000000 24 H 4.577737 4.066517 2.837326 0.000000 25 H 6.655439 7.276826 6.565144 3.967163 0.000000 26 H 6.400413 6.749604 5.922344 4.123082 2.435373 27 H 5.510861 6.823510 7.070420 5.609629 3.814749 28 H 3.480310 4.659752 5.295559 4.722123 4.897482 29 H 2.586168 2.820751 3.575439 3.083328 5.795801 30 H 4.693247 5.486266 5.276763 2.801605 2.442837 26 27 28 29 30 26 H 0.000000 27 H 3.088729 0.000000 28 H 3.833803 2.412049 0.000000 29 H 6.252745 6.257451 4.828683 0.000000 30 H 3.795224 4.138031 4.203480 3.507491 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): 1.7755896 0.6235870 0.5564714 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 413.2328144807 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\TS IRC.chk" B after Tr= 0.000017 0.000121 -0.000200 Rot= 1.000000 -0.000038 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) = 0.670565142384E-01 A.U. after 10 cycles NFock= 9 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=9.62D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.26D-03 Max=2.34D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.05D-04 Max=4.02D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.61D-05 Max=1.18D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.33D-05 Max=1.90D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.08D-06 Max=2.47D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.07D-07 Max=5.70D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 55 RMS=7.58D-08 Max=5.91D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 1 RMS=1.12D-08 Max=7.39D-08 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.55D-09 Max=8.39D-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 -0.000065604 0.000020375 -0.000011489 2 6 -0.000036817 -0.000019435 0.000055683 3 6 -0.000005853 -0.000055200 0.000110222 4 6 0.000003509 -0.000088816 0.000206771 5 6 0.000033778 0.000048617 -0.000089441 6 6 -0.000165665 0.000106574 -0.000133836 7 1 0.000005540 -0.000006939 0.000001863 8 1 -0.000041286 -0.000023681 -0.000026587 9 1 0.000003056 0.000002644 -0.000024431 10 1 0.000016953 0.000016101 -0.000033225 11 6 0.000126116 0.000003023 -0.000020212 12 6 0.000144506 0.000019110 -0.000043876 13 6 0.000027021 0.000038940 -0.000055899 14 6 -0.000056818 -0.000003593 -0.000003688 15 6 -0.000017175 -0.000041273 0.000051624 16 6 0.000016079 -0.000002518 0.000002373 17 1 0.000010501 0.000004370 -0.000006155 18 1 0.000020265 -0.000002281 -0.000001510 19 1 0.000001719 0.000002035 -0.000004581 20 1 -0.000007341 -0.000003371 0.000003159 21 1 -0.000012035 0.000001056 -0.000000685 22 1 -0.000003591 0.000008615 -0.000007810 23 1 0.000012588 0.000006666 -0.000013069 24 1 0.000017467 -0.000001010 0.000001536 25 1 -0.000006480 0.000008485 0.000003187 26 1 -0.000042889 0.000022133 -0.000032256 27 1 0.000034451 -0.000009701 0.000013334 28 1 -0.000003149 -0.000054110 0.000057901 29 1 -0.000004600 0.000003281 -0.000001544 30 1 -0.000004245 -0.000000097 0.000002639 ------------------------------------------------------------------- Cartesian Forces: Max 0.000206771 RMS 0.000048891 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt145 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 21 Maximum DWI gradient std dev = 0.095179310 at pt 142 Point Number: 62 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17531 NET REACTION COORDINATE UP TO THIS POINT = 10.87269 # OF POINTS ALONG THE PATH = 145 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.720830 -1.074170 -0.380245 2 6 0 -1.279765 -0.939871 -0.763760 3 6 0 -0.508228 0.116249 -0.431999 4 6 0 -1.039373 1.276248 0.371847 5 6 0 -2.572004 1.294042 0.465384 6 6 0 -3.121692 -0.109858 0.746284 7 1 0 -3.347545 -0.886834 -1.278331 8 1 0 -0.599406 1.222226 1.389861 9 1 0 -2.893202 1.997030 1.255081 10 1 0 -4.220950 -0.079498 0.850453 11 6 0 1.875803 -1.657765 0.324747 12 6 0 2.341233 -0.458735 1.244579 13 6 0 2.701246 0.886395 0.535042 14 6 0 1.776416 1.344826 -0.658892 15 6 0 0.887080 0.151810 -0.862175 16 6 0 1.691530 -0.958860 -0.976720 17 1 0 2.639156 -2.449174 0.280398 18 1 0 1.522338 -0.260717 1.959565 19 1 0 2.709753 1.682137 1.298393 20 1 0 1.218313 2.259680 -0.402127 21 1 0 2.392054 1.590864 -1.540362 22 1 0 3.731290 0.804697 0.144421 23 1 0 3.215631 -0.782495 1.831889 24 1 0 0.960174 -2.112428 0.737839 25 1 0 -2.934872 -2.117874 -0.074892 26 1 0 -2.727261 -0.480128 1.711953 27 1 0 -2.997712 1.676369 -0.482757 28 1 0 -0.685223 2.233738 -0.062984 29 1 0 2.525726 -0.988654 -1.669080 30 1 0 -0.882334 -1.764755 -1.354397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497259 0.000000 3 C 2.513043 1.349343 0.000000 4 C 2.986202 2.501714 1.507938 0.000000 5 C 2.519060 2.858503 2.540013 1.535586 0.000000 6 C 1.536117 2.522270 2.875704 2.529337 1.533623 7 H 1.111047 2.131504 3.127967 3.567866 2.897970 8 H 3.592652 3.126601 2.133230 1.110334 2.179668 9 H 3.483715 3.912068 3.474431 2.176307 1.104980 10 H 2.180448 3.463595 3.932850 3.491353 2.180347 11 C 4.686858 3.414357 3.066496 4.136291 5.340031 12 C 5.351943 4.168519 3.355734 3.898759 5.274397 13 C 5.837848 4.568434 3.439333 3.764419 5.289442 14 C 5.114137 3.817209 2.603935 2.999298 4.491695 15 C 3.840871 2.428306 1.460547 2.549194 3.877160 16 C 4.453986 2.978978 2.508289 3.777852 5.033185 17 H 5.572839 4.327378 4.122491 5.236287 6.418884 18 H 4.913338 3.966047 3.159885 3.383115 4.627470 19 H 6.317142 5.200351 3.975130 3.883191 5.361107 20 H 5.160608 4.075328 2.752477 2.581341 4.006437 21 H 5.881314 4.526587 3.437236 3.940840 5.362182 22 H 6.740568 5.383213 4.333558 4.799302 6.330402 23 H 6.341938 5.193337 4.449725 4.947242 6.298893 24 H 3.984706 2.940581 2.914056 3.951614 4.914727 25 H 1.108320 2.145136 3.317746 3.913126 3.473434 26 H 2.174907 2.904438 3.142658 2.780234 2.173871 27 H 2.766340 3.142453 2.938381 2.173830 1.107418 28 H 3.896999 3.303991 2.156677 1.109634 2.173049 29 H 5.403217 3.912001 3.457753 4.690958 5.979422 30 H 2.192246 1.089604 2.128134 3.500325 3.939902 6 7 8 9 10 6 C 0.000000 7 H 2.180314 0.000000 8 H 2.924135 4.372602 0.000000 9 H 2.179463 3.865394 2.424868 0.000000 10 H 1.104600 2.438514 3.886003 2.497720 0.000000 11 C 5.248683 5.517931 3.944043 6.080004 6.319628 12 C 5.496687 6.237831 3.390295 5.781885 6.584937 13 C 5.911324 6.559005 3.426048 5.748897 6.996373 14 C 5.299253 5.623076 3.139578 5.088613 6.346276 15 C 4.327339 4.379956 2.902947 4.709367 5.392455 16 C 5.182340 5.048607 3.950472 5.893893 6.250540 17 H 6.235128 6.380527 5.019798 7.164197 7.280204 18 H 4.802273 5.881475 2.650562 5.009062 5.852206 19 H 6.125506 7.066115 3.342218 5.611963 7.165099 20 H 5.076338 5.613853 2.755293 4.440707 6.051966 21 H 6.206658 6.257048 4.203681 5.992779 7.227581 22 H 6.939886 7.415889 4.525526 6.821958 8.032334 23 H 6.464723 7.263583 4.332298 6.736194 7.533934 24 H 4.546645 4.911564 3.738628 5.657179 5.566824 25 H 2.177466 1.770318 4.330839 4.324696 2.581712 26 H 1.106883 3.080902 2.743996 2.524396 1.770252 27 H 2.171756 2.706535 3.076494 1.770262 2.521276 28 H 3.476168 4.278200 1.772366 2.582343 4.322822 29 H 6.204805 5.887136 4.900160 6.843230 7.258943 30 H 3.488018 2.617975 4.066086 5.000398 4.341406 11 12 13 14 15 11 C 0.000000 12 C 1.581261 0.000000 13 C 2.682970 1.562827 0.000000 14 C 3.161167 2.682360 1.578274 0.000000 15 C 2.379269 2.631681 2.404794 1.501842 0.000000 16 C 1.488705 2.367785 2.590350 2.327056 1.376171 17 H 1.100455 2.231648 3.345851 4.002627 3.337718 18 H 2.179291 1.104991 2.175996 3.081986 2.921635 19 H 3.577486 2.173025 1.102716 2.194507 3.214357 20 H 4.038194 3.370812 2.227844 1.101981 2.182768 21 H 3.781368 3.458228 2.213409 1.102967 2.189923 22 H 3.088538 2.176894 1.104649 2.181418 3.086913 23 H 2.198343 1.101964 2.175223 3.577824 3.681448 24 H 1.102606 2.213325 3.473528 3.817029 2.773475 25 H 4.849125 5.686038 6.415878 5.876018 4.514266 26 H 4.949683 5.090042 5.720244 5.406890 4.482068 27 H 5.959837 6.003890 5.842782 4.788866 4.190446 28 H 4.674718 4.256591 3.693392 2.684201 2.728601 29 H 2.201240 2.967198 2.899098 2.650863 2.153350 30 H 3.230835 4.341860 4.841552 4.149961 2.654492 16 17 18 19 20 16 C 0.000000 17 H 2.167805 0.000000 18 H 3.022879 2.975942 0.000000 19 H 3.631498 4.255471 2.371030 0.000000 20 H 3.303496 4.965676 3.467336 2.334462 0.000000 21 H 2.703612 4.438258 4.053918 2.857935 1.766511 22 H 2.920224 3.434957 3.051118 1.773440 2.954783 23 H 3.200355 2.348887 1.776456 2.571953 4.270238 24 H 2.192102 1.772465 2.288553 4.215919 4.525647 25 H 4.853886 5.595157 5.239730 6.941742 6.043096 26 H 5.194598 5.892785 4.262457 5.865793 5.248183 27 H 5.401612 7.026862 5.490727 5.978936 4.256949 28 H 4.083692 5.753179 3.896965 3.699117 1.933686 29 H 1.084498 2.438535 3.834547 3.996610 3.723730 30 H 2.723396 3.942318 4.361986 5.641050 4.638493 21 22 23 24 25 21 H 0.000000 22 H 2.291311 0.000000 23 H 4.205138 2.373316 0.000000 24 H 4.577647 4.067044 2.837738 0.000000 25 H 6.654209 7.281980 6.576302 3.978938 0.000000 26 H 6.408895 6.769106 5.951788 4.148551 2.432720 27 H 5.493215 6.814149 7.071720 5.613349 3.816619 28 H 3.473552 4.646586 5.282506 4.715697 4.898734 29 H 2.586184 2.821042 3.574249 3.083356 5.799544 30 H 4.692162 5.489451 5.283046 2.809477 2.444328 26 27 28 29 30 26 H 0.000000 27 H 3.088749 0.000000 28 H 3.832151 2.415465 0.000000 29 H 6.267683 6.246445 4.824266 0.000000 30 H 3.802173 4.132301 4.206489 3.509450 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): 1.7786548 0.6225084 0.5553748 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 413.1578465549 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\TS IRC.chk" B after Tr= 0.000026 0.000113 -0.000217 Rot= 1.000000 -0.000038 0.000024 0.000004 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) = 0.670316725509E-01 A.U. after 10 cycles NFock= 9 Conv=0.96D-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=9.61D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.26D-03 Max=2.33D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.05D-04 Max=4.02D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.61D-05 Max=1.17D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.33D-05 Max=1.90D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.08D-06 Max=2.47D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.07D-07 Max=5.72D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 55 RMS=7.58D-08 Max=5.92D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 1 RMS=1.13D-08 Max=7.40D-08 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.55D-09 Max=8.37D-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 -0.000055985 0.000017807 -0.000013175 2 6 -0.000031502 -0.000012981 0.000045108 3 6 -0.000008726 -0.000042250 0.000093204 4 6 -0.000008467 -0.000067854 0.000169674 5 6 0.000025772 0.000037466 -0.000073064 6 6 -0.000137863 0.000084291 -0.000113488 7 1 0.000005416 -0.000005690 0.000002593 8 1 -0.000037532 -0.000017663 -0.000028337 9 1 0.000003242 0.000001085 -0.000021029 10 1 0.000019096 0.000012451 -0.000028169 11 6 0.000101378 0.000004179 -0.000011692 12 6 0.000131282 0.000016050 -0.000037498 13 6 0.000036331 0.000027107 -0.000055610 14 6 -0.000044549 -0.000002816 0.000002076 15 6 -0.000014779 -0.000032141 0.000049210 16 6 0.000008748 -0.000001868 0.000008920 17 1 0.000007665 0.000003241 -0.000004881 18 1 0.000019423 -0.000001294 -0.000001834 19 1 0.000004167 0.000001694 -0.000004986 20 1 -0.000004909 -0.000003593 0.000003987 21 1 -0.000011692 0.000000764 0.000001117 22 1 -0.000003503 0.000005724 -0.000008129 23 1 0.000010262 0.000005591 -0.000012403 24 1 0.000014718 0.000000251 0.000001901 25 1 -0.000005504 0.000007486 0.000001768 26 1 -0.000036954 0.000019775 -0.000031721 27 1 0.000029558 -0.000009949 0.000015268 28 1 -0.000007073 -0.000049754 0.000049314 29 1 -0.000004737 0.000002640 -0.000000339 30 1 -0.000003283 0.000000251 0.000002217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000169674 RMS 0.000041135 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt146 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000031 at pt 23 Maximum DWI gradient std dev = 0.108278330 at pt 189 Point Number: 63 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17531 NET REACTION COORDINATE UP TO THIS POINT = 11.04800 # OF POINTS ALONG THE PATH = 146 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001286 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.090366 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.02333 -11.04800 2 -0.02331 -10.87269 3 -0.02328 -10.69738 4 -0.02324 -10.52207 5 -0.02320 -10.34676 6 -0.02316 -10.17143 7 -0.02311 -9.99610 8 -0.02305 -9.82077 9 -0.02298 -9.64543 10 -0.02290 -9.47008 11 -0.02282 -9.29473 12 -0.02272 -9.11938 13 -0.02262 -8.94401 14 -0.02250 -8.76865 15 -0.02238 -8.59328 16 -0.02224 -8.41790 17 -0.02209 -8.24252 18 -0.02193 -8.06714 19 -0.02175 -7.89176 20 -0.02156 -7.71638 21 -0.02136 -7.54099 22 -0.02114 -7.36560 23 -0.02091 -7.19021 24 -0.02066 -7.01482 25 -0.02040 -6.83943 26 -0.02013 -6.66404 27 -0.01984 -6.48865 28 -0.01953 -6.31326 29 -0.01922 -6.13787 30 -0.01888 -5.96247 31 -0.01853 -5.78708 32 -0.01817 -5.61169 33 -0.01780 -5.43630 34 -0.01740 -5.26091 35 -0.01700 -5.08551 36 -0.01658 -4.91012 37 -0.01614 -4.73473 38 -0.01569 -4.55934 39 -0.01523 -4.38395 40 -0.01475 -4.20856 41 -0.01426 -4.03317 42 -0.01375 -3.85779 43 -0.01323 -3.68240 44 -0.01270 -3.50702 45 -0.01215 -3.33164 46 -0.01159 -3.15626 47 -0.01101 -2.98089 48 -0.01041 -2.80553 49 -0.00980 -2.63018 50 -0.00917 -2.45483 51 -0.00851 -2.27950 52 -0.00783 -2.10418 53 -0.00713 -1.92886 54 -0.00639 -1.75354 55 -0.00563 -1.57821 56 -0.00484 -1.40288 57 -0.00404 -1.22754 58 -0.00323 -1.05219 59 -0.00245 -0.87684 60 -0.00170 -0.70148 61 -0.00104 -0.52612 62 -0.00050 -0.35076 63 -0.00013 -0.17541 64 0.00000 0.00000 65 -0.00015 0.17541 66 -0.00063 0.35077 67 -0.00147 0.52614 68 -0.00270 0.70151 69 -0.00429 0.87689 70 -0.00623 1.05227 71 -0.00847 1.22765 72 -0.01099 1.40303 73 -0.01373 1.57841 74 -0.01664 1.75379 75 -0.01969 1.92917 76 -0.02283 2.10454 77 -0.02602 2.27992 78 -0.02922 2.45530 79 -0.03241 2.63068 80 -0.03553 2.80605 81 -0.03856 2.98143 82 -0.04146 3.15680 83 -0.04419 3.33216 84 -0.04672 3.50751 85 -0.04903 3.68283 86 -0.05110 3.85812 87 -0.05293 4.03335 88 -0.05452 4.20852 89 -0.05593 4.38365 90 -0.05717 4.55878 91 -0.05830 4.73397 92 -0.05935 4.90922 93 -0.06032 5.08452 94 -0.06125 5.25984 95 -0.06213 5.43518 96 -0.06297 5.61054 97 -0.06378 5.78591 98 -0.06455 5.96128 99 -0.06529 6.13666 100 -0.06601 6.31204 101 -0.06670 6.48742 102 -0.06736 6.66280 103 -0.06800 6.83819 104 -0.06861 7.01357 105 -0.06920 7.18896 106 -0.06976 7.36434 107 -0.07030 7.53973 108 -0.07081 7.71511 109 -0.07131 7.89050 110 -0.07178 8.06588 111 -0.07223 8.24126 112 -0.07267 8.41664 113 -0.07308 8.59202 114 -0.07348 8.76740 115 -0.07385 8.94278 116 -0.07421 9.11816 117 -0.07456 9.29354 118 -0.07489 9.46892 119 -0.07520 9.64430 120 -0.07551 9.81967 121 -0.07579 9.99505 122 -0.07607 10.17043 123 -0.07633 10.34581 124 -0.07658 10.52119 125 -0.07682 10.69657 126 -0.07705 10.87195 127 -0.07726 11.04734 128 -0.07747 11.22272 129 -0.07766 11.39811 130 -0.07785 11.57349 131 -0.07802 11.74888 132 -0.07819 11.92427 133 -0.07834 12.09966 134 -0.07848 12.27505 135 -0.07862 12.45044 136 -0.07874 12.62583 137 -0.07886 12.80122 138 -0.07896 12.97661 139 -0.07906 13.15200 140 -0.07915 13.32739 141 -0.07922 13.50278 142 -0.07929 13.67817 143 -0.07935 13.85355 144 -0.07940 14.02892 145 -0.07944 14.20426 146 -0.07947 14.37954 147 -0.07949 14.55465 -------------------------------------------------------------------------- Total number of points: 146 Total number of gradient calculations: 147 Total number of Hessian calculations: 147 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.720830 -1.074170 -0.380245 2 6 0 -1.279765 -0.939871 -0.763760 3 6 0 -0.508228 0.116249 -0.431999 4 6 0 -1.039373 1.276248 0.371847 5 6 0 -2.572004 1.294042 0.465384 6 6 0 -3.121692 -0.109858 0.746284 7 1 0 -3.347545 -0.886834 -1.278331 8 1 0 -0.599406 1.222226 1.389861 9 1 0 -2.893202 1.997030 1.255081 10 1 0 -4.220950 -0.079498 0.850453 11 6 0 1.875803 -1.657765 0.324747 12 6 0 2.341233 -0.458735 1.244579 13 6 0 2.701246 0.886395 0.535042 14 6 0 1.776416 1.344826 -0.658892 15 6 0 0.887080 0.151810 -0.862175 16 6 0 1.691530 -0.958860 -0.976720 17 1 0 2.639156 -2.449174 0.280398 18 1 0 1.522338 -0.260717 1.959565 19 1 0 2.709753 1.682137 1.298393 20 1 0 1.218313 2.259680 -0.402127 21 1 0 2.392054 1.590864 -1.540362 22 1 0 3.731290 0.804697 0.144421 23 1 0 3.215631 -0.782495 1.831889 24 1 0 0.960174 -2.112428 0.737839 25 1 0 -2.934872 -2.117874 -0.074892 26 1 0 -2.727261 -0.480128 1.711953 27 1 0 -2.997712 1.676369 -0.482757 28 1 0 -0.685223 2.233738 -0.062984 29 1 0 2.525726 -0.988654 -1.669080 30 1 0 -0.882334 -1.764755 -1.354397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497259 0.000000 3 C 2.513043 1.349343 0.000000 4 C 2.986202 2.501714 1.507938 0.000000 5 C 2.519060 2.858503 2.540013 1.535586 0.000000 6 C 1.536117 2.522270 2.875704 2.529337 1.533623 7 H 1.111047 2.131504 3.127967 3.567866 2.897970 8 H 3.592652 3.126601 2.133230 1.110334 2.179668 9 H 3.483715 3.912068 3.474431 2.176307 1.104980 10 H 2.180448 3.463595 3.932850 3.491353 2.180347 11 C 4.686858 3.414357 3.066496 4.136291 5.340031 12 C 5.351943 4.168519 3.355734 3.898759 5.274397 13 C 5.837848 4.568434 3.439333 3.764419 5.289442 14 C 5.114137 3.817209 2.603935 2.999298 4.491695 15 C 3.840871 2.428306 1.460547 2.549194 3.877160 16 C 4.453986 2.978978 2.508289 3.777852 5.033185 17 H 5.572839 4.327378 4.122491 5.236287 6.418884 18 H 4.913338 3.966047 3.159885 3.383115 4.627470 19 H 6.317142 5.200351 3.975130 3.883191 5.361107 20 H 5.160608 4.075328 2.752477 2.581341 4.006437 21 H 5.881314 4.526587 3.437236 3.940840 5.362182 22 H 6.740568 5.383213 4.333558 4.799302 6.330402 23 H 6.341938 5.193337 4.449725 4.947242 6.298893 24 H 3.984706 2.940581 2.914056 3.951614 4.914727 25 H 1.108320 2.145136 3.317746 3.913126 3.473434 26 H 2.174907 2.904438 3.142658 2.780234 2.173871 27 H 2.766340 3.142453 2.938381 2.173830 1.107418 28 H 3.896999 3.303991 2.156677 1.109634 2.173049 29 H 5.403217 3.912001 3.457753 4.690958 5.979422 30 H 2.192246 1.089604 2.128134 3.500325 3.939902 6 7 8 9 10 6 C 0.000000 7 H 2.180314 0.000000 8 H 2.924135 4.372602 0.000000 9 H 2.179463 3.865394 2.424868 0.000000 10 H 1.104600 2.438514 3.886003 2.497720 0.000000 11 C 5.248683 5.517931 3.944043 6.080004 6.319628 12 C 5.496687 6.237831 3.390295 5.781885 6.584937 13 C 5.911324 6.559005 3.426048 5.748897 6.996373 14 C 5.299253 5.623076 3.139578 5.088613 6.346276 15 C 4.327339 4.379956 2.902947 4.709367 5.392455 16 C 5.182340 5.048607 3.950472 5.893893 6.250540 17 H 6.235128 6.380527 5.019798 7.164197 7.280204 18 H 4.802273 5.881475 2.650562 5.009062 5.852206 19 H 6.125506 7.066115 3.342218 5.611963 7.165099 20 H 5.076338 5.613853 2.755293 4.440707 6.051966 21 H 6.206658 6.257048 4.203681 5.992779 7.227581 22 H 6.939886 7.415889 4.525526 6.821958 8.032334 23 H 6.464723 7.263583 4.332298 6.736194 7.533934 24 H 4.546645 4.911564 3.738628 5.657179 5.566824 25 H 2.177466 1.770318 4.330839 4.324696 2.581712 26 H 1.106883 3.080902 2.743996 2.524396 1.770252 27 H 2.171756 2.706535 3.076494 1.770262 2.521276 28 H 3.476168 4.278200 1.772366 2.582343 4.322822 29 H 6.204805 5.887136 4.900160 6.843230 7.258943 30 H 3.488018 2.617975 4.066086 5.000398 4.341406 11 12 13 14 15 11 C 0.000000 12 C 1.581261 0.000000 13 C 2.682970 1.562827 0.000000 14 C 3.161167 2.682360 1.578274 0.000000 15 C 2.379269 2.631681 2.404794 1.501842 0.000000 16 C 1.488705 2.367785 2.590350 2.327056 1.376171 17 H 1.100455 2.231648 3.345851 4.002627 3.337718 18 H 2.179291 1.104991 2.175996 3.081986 2.921635 19 H 3.577486 2.173025 1.102716 2.194507 3.214357 20 H 4.038194 3.370812 2.227844 1.101981 2.182768 21 H 3.781368 3.458228 2.213409 1.102967 2.189923 22 H 3.088538 2.176894 1.104649 2.181418 3.086913 23 H 2.198343 1.101964 2.175223 3.577824 3.681448 24 H 1.102606 2.213325 3.473528 3.817029 2.773475 25 H 4.849125 5.686038 6.415878 5.876018 4.514266 26 H 4.949683 5.090042 5.720244 5.406890 4.482068 27 H 5.959837 6.003890 5.842782 4.788866 4.190446 28 H 4.674718 4.256591 3.693392 2.684201 2.728601 29 H 2.201240 2.967198 2.899098 2.650863 2.153350 30 H 3.230835 4.341860 4.841552 4.149961 2.654492 16 17 18 19 20 16 C 0.000000 17 H 2.167805 0.000000 18 H 3.022879 2.975942 0.000000 19 H 3.631498 4.255471 2.371030 0.000000 20 H 3.303496 4.965676 3.467336 2.334462 0.000000 21 H 2.703612 4.438258 4.053918 2.857935 1.766511 22 H 2.920224 3.434957 3.051118 1.773440 2.954783 23 H 3.200355 2.348887 1.776456 2.571953 4.270238 24 H 2.192102 1.772465 2.288553 4.215919 4.525647 25 H 4.853886 5.595157 5.239730 6.941742 6.043096 26 H 5.194598 5.892785 4.262457 5.865793 5.248183 27 H 5.401612 7.026862 5.490727 5.978936 4.256949 28 H 4.083692 5.753179 3.896965 3.699117 1.933686 29 H 1.084498 2.438535 3.834547 3.996610 3.723730 30 H 2.723396 3.942318 4.361986 5.641050 4.638493 21 22 23 24 25 21 H 0.000000 22 H 2.291311 0.000000 23 H 4.205138 2.373316 0.000000 24 H 4.577647 4.067044 2.837738 0.000000 25 H 6.654209 7.281980 6.576302 3.978938 0.000000 26 H 6.408895 6.769106 5.951788 4.148551 2.432720 27 H 5.493215 6.814149 7.071720 5.613349 3.816619 28 H 3.473552 4.646586 5.282506 4.715697 4.898734 29 H 2.586184 2.821042 3.574249 3.083356 5.799544 30 H 4.692162 5.489451 5.283046 2.809477 2.444328 26 27 28 29 30 26 H 0.000000 27 H 3.088749 0.000000 28 H 3.832151 2.415465 0.000000 29 H 6.267683 6.246445 4.824266 0.000000 30 H 3.802173 4.132301 4.206489 3.509450 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): 1.7786548 0.6225084 0.5553748 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.09657 -1.06618 -0.96687 -0.95848 -0.93441 Alpha occ. eigenvalues -- -0.90119 -0.80400 -0.78164 -0.75751 -0.73297 Alpha occ. eigenvalues -- -0.66631 -0.63169 -0.59430 -0.57719 -0.55325 Alpha occ. eigenvalues -- -0.54853 -0.53788 -0.52763 -0.50788 -0.49686 Alpha occ. eigenvalues -- -0.47775 -0.47709 -0.46854 -0.46270 -0.44511 Alpha occ. eigenvalues -- -0.43571 -0.42647 -0.41597 -0.40999 -0.40594 Alpha occ. eigenvalues -- -0.39582 -0.35408 -0.28295 Alpha virt. eigenvalues -- 0.00771 0.07609 0.14191 0.14541 0.14952 Alpha virt. eigenvalues -- 0.15415 0.15570 0.16828 0.17257 0.17835 Alpha virt. eigenvalues -- 0.18261 0.18844 0.19753 0.20434 0.20690 Alpha virt. eigenvalues -- 0.21184 0.21444 0.21828 0.22395 0.22548 Alpha virt. eigenvalues -- 0.22754 0.23047 0.23203 0.23445 0.23703 Alpha virt. eigenvalues -- 0.23981 0.24057 0.24097 0.24169 0.24452 Alpha virt. eigenvalues -- 0.24578 0.25032 0.25248 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.09657 -1.06618 -0.96687 -0.95848 -0.93441 1 1 C 1S 0.11482 0.33563 0.28877 0.12384 0.34892 2 1PX 0.02834 0.03821 -0.03421 0.09992 0.00948 3 1PY 0.02879 0.07293 0.01250 -0.03944 -0.02383 4 1PZ 0.01145 0.04015 0.03571 -0.06039 -0.00595 5 2 C 1S 0.17731 0.27470 0.00898 0.38450 0.17731 6 1PX 0.03437 -0.06238 -0.13865 0.07492 -0.10901 7 1PY 0.05624 0.06824 -0.08741 0.03825 -0.05699 8 1PZ 0.02687 0.05456 0.00653 0.00047 -0.00155 9 3 C 1S 0.28426 0.22754 -0.30518 0.29488 -0.07486 10 1PX 0.04458 -0.13600 -0.06853 0.00938 0.00454 11 1PY -0.00727 -0.00364 -0.08327 -0.17644 -0.09042 12 1PZ 0.00029 0.02989 -0.00467 -0.08807 -0.06332 13 4 C 1S 0.19612 0.29193 -0.27503 -0.16764 -0.31420 14 1PX 0.01117 -0.08081 -0.07856 0.08628 0.04538 15 1PY -0.04184 -0.05452 0.01781 -0.07846 -0.01867 16 1PZ -0.02597 -0.01653 0.04583 -0.05196 -0.01458 17 5 C 1S 0.13592 0.35505 0.02099 -0.31269 -0.24002 18 1PX 0.03194 0.03528 -0.10124 -0.00420 -0.08806 19 1PY -0.02859 -0.08199 -0.06832 -0.00312 -0.06155 20 1PZ -0.00592 -0.00626 0.01418 -0.02525 -0.00762 21 6 C 1S 0.11926 0.36460 0.26324 -0.17436 0.10901 22 1PX 0.02961 0.06267 -0.01284 0.00399 -0.01983 23 1PY 0.01105 0.02366 -0.05044 -0.09742 -0.13230 24 1PZ -0.02219 -0.06193 -0.04028 -0.02775 -0.05633 25 7 H 1S 0.04424 0.13400 0.12602 0.04811 0.15393 26 8 H 1S 0.08675 0.11054 -0.11665 -0.08256 -0.13802 27 9 H 1S 0.04905 0.13258 0.00722 -0.15243 -0.11933 28 10 H 1S 0.04119 0.13686 0.12424 -0.08428 0.05547 29 11 C 1S 0.27789 -0.16251 0.33101 0.14181 -0.32271 30 1PX -0.00649 -0.01043 0.03516 -0.04254 -0.00291 31 1PY 0.09595 -0.05165 0.02924 -0.00672 -0.00136 32 1PZ -0.03027 0.01279 0.03044 -0.05767 -0.00606 33 12 C 1S 0.27567 -0.17219 0.30433 -0.11613 -0.13006 34 1PX -0.02356 0.00456 0.00038 -0.04086 0.03742 35 1PY 0.01322 -0.00652 -0.06396 -0.09823 0.12917 36 1PZ -0.07737 0.04385 -0.01972 -0.01038 0.00384 37 13 C 1S 0.28220 -0.17256 0.05363 -0.30953 0.23685 38 1PX -0.05955 0.02357 0.03567 0.00767 -0.01917 39 1PY -0.04648 0.03088 -0.08997 -0.02771 0.08210 40 1PZ -0.03680 0.01638 0.07809 0.00905 -0.07255 41 14 C 1S 0.30928 -0.14468 -0.23842 -0.22846 0.32988 42 1PX -0.01700 -0.02368 0.07601 -0.06445 0.04475 43 1PY -0.09544 0.04878 0.00576 -0.03619 -0.00119 44 1PZ 0.03580 -0.01793 0.02234 -0.05670 0.01867 45 15 C 1S 0.38753 -0.10185 -0.25847 0.17166 0.07228 46 1PX 0.05628 -0.11982 0.08403 -0.11134 0.07424 47 1PY -0.02631 0.01562 -0.10086 -0.15084 0.09886 48 1PZ 0.06082 -0.00553 -0.01737 -0.00297 -0.02301 49 16 C 1S 0.32741 -0.16838 0.08148 0.19510 -0.10779 50 1PX -0.03342 -0.01386 0.07147 -0.07222 -0.01471 51 1PY 0.08686 -0.03298 -0.10618 -0.00609 0.09840 52 1PZ 0.09192 -0.04739 0.08422 0.03067 -0.08650 53 17 H 1S 0.09555 -0.06122 0.15267 0.05331 -0.14796 54 18 H 1S 0.11712 -0.06604 0.12305 -0.05044 -0.06264 55 19 H 1S 0.10468 -0.06373 0.01902 -0.15018 0.11287 56 20 H 1S 0.12043 -0.03656 -0.13427 -0.11448 0.13084 57 21 H 1S 0.11618 -0.06095 -0.09484 -0.10264 0.15566 58 22 H 1S 0.11404 -0.07395 0.03188 -0.13847 0.10877 59 23 H 1S 0.09925 -0.06661 0.14506 -0.05873 -0.06282 60 24 H 1S 0.11003 -0.05489 0.13398 0.07798 -0.14498 61 25 H 1S 0.04022 0.12321 0.13306 0.05760 0.16785 62 26 H 1S 0.05077 0.14994 0.10642 -0.07390 0.04176 63 27 H 1S 0.05599 0.14709 0.01170 -0.12895 -0.09654 64 28 H 1S 0.08742 0.09998 -0.14686 -0.09172 -0.13177 65 29 H 1S 0.11641 -0.06924 0.03871 0.05259 -0.02803 66 30 H 1S 0.06766 0.07839 0.01147 0.17913 0.08150 6 7 8 9 10 O O O O O Eigenvalues -- -0.90119 -0.80400 -0.78164 -0.75751 -0.73297 1 1 C 1S -0.00438 0.29537 0.02718 -0.20582 0.09214 2 1PX -0.10502 -0.00668 -0.16836 0.07745 0.03815 3 1PY 0.03157 -0.09550 0.03876 0.07183 -0.06540 4 1PZ 0.07000 -0.07348 0.14881 0.02580 -0.13227 5 2 C 1S -0.24530 -0.05931 -0.27531 0.16543 0.07119 6 1PX -0.02938 -0.21873 0.03087 0.13313 -0.07599 7 1PY -0.05524 -0.09084 0.06941 0.05932 -0.10735 8 1PZ -0.01421 0.01593 0.04826 -0.01089 -0.07028 9 3 C 1S -0.21203 -0.15853 0.15843 0.09230 -0.13258 10 1PX 0.12621 -0.07247 0.18098 -0.06643 0.08039 11 1PY 0.02812 0.18018 0.15757 -0.13602 -0.03445 12 1PZ -0.02006 0.11559 0.04322 -0.07200 -0.08651 13 4 C 1S -0.13502 0.28860 0.02371 -0.22346 -0.11989 14 1PX -0.06179 0.08122 0.20577 -0.04887 -0.11659 15 1PY 0.04816 0.08010 -0.07274 -0.05986 0.09668 16 1PZ 0.03625 0.01691 -0.03799 -0.04255 0.00232 17 5 C 1S 0.15242 -0.16533 -0.29035 0.09021 0.23288 18 1PX -0.09487 0.16782 -0.02874 -0.12457 -0.06098 19 1PY -0.03677 0.05900 -0.14335 -0.03980 0.14256 20 1PZ 0.03148 -0.04307 0.03159 0.01937 -0.03721 21 6 C 1S 0.24913 -0.20898 0.29147 0.09725 -0.19315 22 1PX -0.03696 0.04121 -0.08211 -0.01545 0.02051 23 1PY 0.03763 -0.13968 -0.14440 0.10793 0.09726 24 1PZ 0.01923 -0.09170 0.05151 0.06406 -0.08272 25 7 H 1S 0.00362 0.15703 0.00115 -0.12253 0.08747 26 8 H 1S -0.05874 0.15148 0.04157 -0.13283 -0.08016 27 9 H 1S 0.08387 -0.09918 -0.16663 0.05540 0.15608 28 10 H 1S 0.13457 -0.12543 0.18037 0.05864 -0.10360 29 11 C 1S 0.05276 0.25112 0.00218 0.29180 -0.12720 30 1PX -0.04182 0.01951 -0.00186 -0.00582 0.01251 31 1PY -0.00761 -0.08475 0.01803 -0.15901 0.09679 32 1PZ -0.15035 -0.00108 0.14664 0.10167 0.17960 33 12 C 1S -0.34742 -0.11021 0.19095 -0.09181 0.29963 34 1PX -0.04899 -0.04638 -0.04451 -0.05070 -0.04698 35 1PY -0.07800 -0.12959 -0.06461 -0.15251 -0.07767 36 1PZ -0.06465 -0.04062 0.08762 -0.02036 0.15029 37 13 C 1S -0.28932 -0.14853 -0.18791 -0.07700 -0.29045 38 1PX -0.04188 -0.05013 -0.07467 -0.04824 -0.12972 39 1PY 0.04145 0.05837 -0.06836 0.11614 -0.13289 40 1PZ -0.12689 -0.10004 0.05236 -0.11720 0.02361 41 14 C 1S 0.11674 0.21123 0.01507 0.31518 0.12987 42 1PX -0.05669 -0.01927 -0.16340 0.01911 -0.15143 43 1PY -0.07304 0.09668 -0.00974 0.17290 -0.04013 44 1PZ -0.09947 -0.03924 -0.02733 -0.03191 -0.12665 45 15 C 1S 0.25430 -0.15952 0.17111 -0.14103 0.17847 46 1PX 0.17496 0.09461 -0.15007 -0.09741 0.06325 47 1PY -0.06918 0.13996 0.12872 0.17301 0.09815 48 1PZ -0.05086 0.00939 0.07283 0.02719 -0.03639 49 16 C 1S 0.36066 -0.02294 -0.21213 -0.26697 -0.13300 50 1PX -0.02098 0.10309 -0.07315 0.01959 -0.08017 51 1PY 0.07996 -0.11001 0.04251 -0.14688 0.15245 52 1PZ -0.01564 0.05656 0.04060 0.09785 -0.03564 53 17 H 1S 0.01433 0.15648 -0.01011 0.19569 -0.09892 54 18 H 1S -0.17108 -0.05576 0.13539 -0.04355 0.20456 55 19 H 1S -0.16542 -0.08271 -0.09341 -0.03360 -0.18259 56 20 H 1S 0.01740 0.15646 0.04991 0.20744 0.06208 57 21 H 1S 0.06901 0.11872 -0.03668 0.18728 0.06137 58 22 H 1S -0.13002 -0.07548 -0.13508 -0.04137 -0.20545 59 23 H 1S -0.18741 -0.06209 0.10538 -0.04491 0.17732 60 24 H 1S 0.00942 0.12102 0.02790 0.19839 -0.04763 61 25 H 1S 0.00379 0.17234 0.03388 -0.13684 0.05322 62 26 H 1S 0.10661 -0.10304 0.16877 0.05083 -0.14616 63 27 H 1S 0.06696 -0.07668 -0.16802 0.04937 0.16906 64 28 H 1S -0.05398 0.18856 0.02453 -0.11697 -0.02084 65 29 H 1S 0.16234 0.01594 -0.14840 -0.14765 -0.09230 66 30 H 1S -0.08803 -0.03549 -0.16730 0.07967 0.08362 11 12 13 14 15 O O O O O Eigenvalues -- -0.66631 -0.63169 -0.59430 -0.57719 -0.55325 1 1 C 1S 0.15922 0.07757 -0.02508 -0.01344 0.05038 2 1PX -0.18309 -0.09833 -0.15182 -0.06838 -0.12188 3 1PY -0.07740 0.19375 -0.10111 0.07511 -0.00464 4 1PZ -0.09767 -0.03520 -0.06544 -0.03571 0.09969 5 2 C 1S -0.18438 -0.16469 0.02550 -0.00157 -0.10829 6 1PX -0.01392 -0.06649 0.13393 0.04267 0.08742 7 1PY -0.03299 0.33899 -0.09728 0.04368 0.11592 8 1PZ -0.04682 0.12050 -0.17890 -0.01260 0.07059 9 3 C 1S 0.07201 0.21273 0.04846 0.00486 0.00255 10 1PX 0.28270 -0.16005 0.13045 -0.05163 -0.01471 11 1PY 0.07687 0.11011 0.03345 -0.02428 -0.11642 12 1PZ -0.07009 0.01003 -0.16037 0.00038 -0.04438 13 4 C 1S -0.10157 -0.09975 0.01633 -0.02523 0.03099 14 1PX 0.00691 -0.06024 0.12982 0.06015 -0.12696 15 1PY 0.05460 -0.21371 0.20863 0.04815 0.02065 16 1PZ -0.07934 -0.26825 -0.08573 -0.07726 0.07814 17 5 C 1S 0.13837 0.05201 -0.03169 -0.01795 0.00901 18 1PX -0.11948 -0.05238 -0.11676 -0.08297 0.14057 19 1PY 0.14335 -0.07513 0.14868 0.00713 0.01929 20 1PZ -0.08497 -0.25200 -0.00955 -0.10818 -0.00200 21 6 C 1S -0.12363 -0.07502 0.03355 0.01486 -0.02640 22 1PX -0.07731 0.04101 -0.25615 -0.10773 0.08230 23 1PY 0.02873 0.03961 -0.02085 0.01841 -0.10684 24 1PZ -0.14522 -0.27231 0.05365 -0.09036 -0.05429 25 7 H 1S 0.18178 0.11080 0.07176 0.04886 0.01517 26 8 H 1S -0.09310 -0.21978 -0.01925 -0.03584 0.03036 27 9 H 1S 0.10654 -0.11484 0.06759 -0.04243 -0.01680 28 10 H 1S -0.01702 -0.07908 0.19223 0.07544 -0.07689 29 11 C 1S 0.14636 -0.01890 -0.03305 -0.05274 -0.01369 30 1PX -0.11459 0.14959 0.22031 -0.19077 -0.24881 31 1PY -0.11576 0.01020 -0.13218 0.10886 -0.16982 32 1PZ 0.01903 -0.03985 -0.08428 -0.15920 0.15301 33 12 C 1S -0.17473 0.04213 0.02972 0.03223 -0.02070 34 1PX -0.03678 0.10567 0.26707 -0.28322 -0.02676 35 1PY 0.04695 -0.04219 -0.05174 0.15460 -0.08402 36 1PZ -0.09240 -0.00804 0.11434 0.14424 0.30439 37 13 C 1S 0.17973 -0.03372 -0.03432 -0.03710 -0.03269 38 1PX 0.04533 0.05710 0.18727 -0.28250 0.21305 39 1PY 0.10548 -0.06320 0.01158 0.18789 0.21813 40 1PZ 0.04822 -0.04098 0.08744 0.22426 0.04577 41 14 C 1S -0.12699 0.02756 -0.01752 0.03376 -0.00392 42 1PX -0.05988 0.03131 -0.05908 -0.08414 0.21211 43 1PY -0.05318 -0.00630 0.18311 0.29350 0.18701 44 1PZ 0.15734 -0.08882 -0.12244 0.18988 -0.24425 45 15 C 1S 0.18651 -0.04894 -0.01180 -0.16810 0.04016 46 1PX -0.23006 -0.00883 -0.20123 -0.04592 -0.02680 47 1PY -0.00204 0.07323 0.03961 -0.10566 -0.26961 48 1PZ 0.11135 -0.03393 -0.11466 0.04029 -0.19198 49 16 C 1S -0.16218 0.06174 0.09474 0.20019 0.05549 50 1PX -0.17881 0.16286 0.15058 0.04161 -0.24670 51 1PY -0.02747 -0.03226 -0.12950 -0.16163 0.09217 52 1PZ 0.15475 -0.07846 -0.20485 -0.00140 -0.15799 53 17 H 1S 0.07029 0.05553 0.15577 -0.16586 -0.04403 54 18 H 1S -0.09499 -0.04489 -0.07624 0.24187 0.13300 55 19 H 1S 0.15337 -0.06549 0.03261 0.18604 0.11952 56 20 H 1S -0.04645 -0.02435 0.11317 0.25009 -0.01052 57 21 H 1S -0.16906 0.07221 0.06790 -0.07417 0.24690 58 22 H 1S 0.09077 0.03440 0.08497 -0.26296 0.10241 59 23 H 1S -0.13985 0.08125 0.21227 -0.12110 0.10723 60 24 H 1S 0.15852 -0.10627 -0.11806 0.01352 0.22449 61 25 H 1S 0.12611 -0.07786 0.06139 -0.05284 0.06328 62 26 H 1S -0.15983 -0.19099 -0.00930 -0.07669 0.00024 63 27 H 1S 0.17163 0.15983 0.05689 0.07807 -0.02744 64 28 H 1S 0.00076 -0.11356 0.18852 0.06882 -0.02597 65 29 H 1S -0.22366 0.14451 0.21832 0.12356 -0.02516 66 30 H 1S -0.06020 -0.30167 0.15593 -0.00382 -0.11151 16 17 18 19 20 O O O O O Eigenvalues -- -0.54853 -0.53788 -0.52763 -0.50788 -0.49686 1 1 C 1S 0.07670 0.06262 -0.00587 0.02421 -0.03461 2 1PX 0.14383 -0.18749 0.10507 0.06419 0.22260 3 1PY -0.16611 -0.26595 -0.16674 0.21174 -0.19819 4 1PZ 0.10313 0.04891 0.39103 -0.02864 -0.04531 5 2 C 1S -0.07186 -0.09840 -0.00069 -0.01854 -0.01074 6 1PX -0.11293 0.16865 0.04265 -0.08654 -0.19372 7 1PY -0.00207 0.10766 -0.00389 -0.06789 -0.28298 8 1PZ 0.13893 0.11645 0.08666 -0.03359 -0.03912 9 3 C 1S 0.06412 0.17294 -0.01767 -0.09846 0.05300 10 1PX 0.11690 0.02856 -0.02882 0.15605 0.09889 11 1PY 0.03756 -0.11871 -0.02004 -0.02713 0.34440 12 1PZ 0.05464 0.07555 -0.08733 -0.04438 0.17157 13 4 C 1S -0.11522 -0.05416 -0.01779 -0.01163 0.00086 14 1PX -0.06396 0.02994 -0.17082 -0.04313 0.17372 15 1PY -0.20005 -0.11823 0.23135 0.07759 -0.22938 16 1PZ 0.11053 0.13483 -0.33979 0.08796 -0.23673 17 5 C 1S 0.10065 0.04754 0.01376 0.01361 0.03247 18 1PX 0.01755 -0.05705 0.13612 0.05724 -0.19523 19 1PY -0.01006 0.21594 0.18562 -0.21049 -0.13539 20 1PZ 0.22740 0.20401 -0.25570 -0.00360 -0.10069 21 6 C 1S -0.07324 -0.10215 0.01440 0.04925 0.00661 22 1PX 0.31769 -0.07313 0.12798 0.22457 0.03775 23 1PY 0.01209 -0.06686 -0.31612 0.07963 0.19760 24 1PZ 0.12494 0.08758 0.10698 -0.12119 0.12741 25 7 H 1S -0.09858 0.04603 -0.28777 0.02778 -0.10695 26 8 H 1S 0.00575 0.07214 -0.28473 0.03185 -0.09966 27 9 H 1S 0.15761 0.23985 -0.06961 -0.10729 -0.05990 28 10 H 1S -0.25275 0.00564 -0.08479 -0.14824 -0.01173 29 11 C 1S -0.00622 -0.03268 0.00743 0.00505 -0.01218 30 1PX 0.12732 0.01930 0.00233 0.02664 -0.23997 31 1PY -0.18988 0.29908 0.08230 0.23390 0.08292 32 1PZ -0.09452 -0.10511 -0.03149 -0.19748 -0.03462 33 12 C 1S -0.02980 0.07010 0.01844 0.03014 0.00499 34 1PX 0.09129 -0.05020 0.02150 0.25550 -0.09218 35 1PY 0.06443 -0.05157 0.00715 -0.07927 0.01494 36 1PZ 0.14238 -0.13429 -0.08078 -0.09556 0.07837 37 13 C 1S -0.00769 -0.03841 0.00608 -0.05284 -0.01952 38 1PX -0.05656 -0.00367 -0.01667 0.16353 0.21040 39 1PY 0.12352 -0.10967 -0.05074 -0.04863 -0.02492 40 1PZ 0.22234 -0.18155 0.00691 0.07348 -0.03311 41 14 C 1S 0.00247 0.05592 -0.00319 0.00322 -0.03534 42 1PX -0.22378 0.20779 -0.04602 -0.10898 0.08922 43 1PY 0.06484 0.15989 0.03049 0.33687 0.05735 44 1PZ 0.06732 -0.02206 0.03655 -0.03050 -0.19171 45 15 C 1S 0.09009 -0.16147 -0.00417 0.02620 -0.03529 46 1PX -0.11763 -0.13750 -0.00339 -0.13608 -0.09605 47 1PY 0.12073 -0.10250 -0.00951 -0.16223 0.02187 48 1PZ 0.01019 0.12645 0.00468 0.05411 0.02473 49 16 C 1S 0.05601 0.02988 -0.00215 0.05351 0.06229 50 1PX 0.11439 0.06396 -0.02899 -0.19314 0.02148 51 1PY -0.09466 -0.10977 -0.01177 -0.08424 -0.10099 52 1PZ -0.12971 0.15690 0.07303 0.27145 0.01004 53 17 H 1S 0.16067 -0.15926 -0.03762 -0.10238 -0.17460 54 18 H 1S 0.01314 -0.00513 -0.04726 -0.18023 0.09453 55 19 H 1S 0.17071 -0.16718 -0.02116 -0.01425 -0.04088 56 20 H 1S 0.11191 0.03217 0.05060 0.24471 -0.04965 57 21 H 1S -0.11079 0.14965 -0.03817 0.02628 0.14497 58 22 H 1S -0.10138 0.03171 -0.00872 0.06636 0.14881 59 23 H 1S 0.07831 -0.03478 -0.01151 0.14681 -0.02522 60 24 H 1S -0.04432 -0.13911 -0.03084 -0.14159 0.10855 61 25 H 1S 0.14829 0.24443 0.17412 -0.14985 0.08171 62 26 H 1S 0.11683 0.00370 0.17630 -0.01348 0.04608 63 27 H 1S -0.09616 -0.03270 0.16561 -0.05822 0.09862 64 28 H 1S -0.21112 -0.13131 0.19648 0.02763 -0.04128 65 29 H 1S 0.14716 -0.01300 -0.05157 -0.20181 0.05250 66 30 H 1S -0.11715 -0.11334 -0.02092 0.01793 0.12275 21 22 23 24 25 O O O O O Eigenvalues -- -0.47775 -0.47709 -0.46854 -0.46270 -0.44511 1 1 C 1S -0.00834 0.04723 0.01396 -0.06662 0.01502 2 1PX 0.07362 0.32031 -0.00196 -0.05972 0.12112 3 1PY -0.05342 0.10612 0.07500 -0.26258 0.05710 4 1PZ 0.33874 -0.04979 0.16098 -0.14131 -0.01941 5 2 C 1S 0.03194 0.07150 0.03014 -0.00017 0.00351 6 1PX 0.08937 -0.30640 0.05756 0.03742 -0.12696 7 1PY -0.18007 0.22987 0.02586 0.01121 -0.01862 8 1PZ 0.16853 0.23908 0.07825 0.01484 -0.00534 9 3 C 1S -0.03462 0.00327 -0.02934 0.00909 0.01364 10 1PX 0.06951 -0.12718 -0.01181 -0.26059 0.09964 11 1PY -0.10085 -0.02536 -0.10441 0.06175 0.05347 12 1PZ 0.23434 0.04207 0.01058 0.15505 -0.02992 13 4 C 1S 0.00634 -0.06181 -0.01322 0.06797 0.00952 14 1PX 0.20105 0.30417 0.04933 -0.13065 0.08673 15 1PY -0.11284 0.15284 0.02895 -0.25002 0.06326 16 1PZ 0.23719 -0.05149 0.16729 -0.10987 -0.02012 17 5 C 1S 0.01320 -0.07739 -0.01005 0.00065 -0.01958 18 1PX -0.21022 -0.30019 -0.04665 0.11040 -0.06905 19 1PY -0.01162 0.26562 0.07800 -0.00276 0.04115 20 1PZ -0.27130 0.16946 -0.02808 -0.05407 -0.03554 21 6 C 1S 0.00218 -0.02827 -0.00146 -0.04847 0.01146 22 1PX -0.09203 -0.12798 -0.04720 -0.27443 0.02660 23 1PY -0.00935 -0.03718 -0.08801 0.08463 -0.02386 24 1PZ -0.30483 0.08275 -0.16623 0.17672 0.03631 25 7 H 1S -0.24695 -0.06854 -0.08138 0.04382 -0.02477 26 8 H 1S 0.22926 0.01542 0.12237 -0.07442 0.01757 27 9 H 1S -0.10116 0.25244 0.02889 -0.05789 0.00664 28 10 H 1S 0.04914 0.08884 0.02157 0.20581 -0.01290 29 11 C 1S -0.03176 0.01124 0.01625 0.01633 0.02293 30 1PX 0.11283 -0.07768 -0.20193 -0.00733 0.37848 31 1PY -0.04586 0.02752 -0.17090 -0.05138 -0.00668 32 1PZ 0.04599 0.05562 -0.23980 -0.12188 -0.17725 33 12 C 1S -0.01988 -0.02245 0.00191 -0.02264 0.00203 34 1PX 0.10826 0.07829 0.05511 0.28296 -0.16590 35 1PY -0.13641 -0.08376 0.45602 0.04400 0.05012 36 1PZ 0.08045 0.01194 -0.04248 0.01959 0.03454 37 13 C 1S -0.02143 -0.01571 0.01015 -0.02961 -0.00992 38 1PX -0.03391 0.11718 0.05622 -0.08899 -0.16758 39 1PY 0.11996 0.04675 -0.37551 0.03722 0.16390 40 1PZ -0.08148 0.03630 0.24692 0.22826 0.14662 41 14 C 1S 0.01224 -0.03420 0.02330 0.03603 -0.02303 42 1PX 0.03343 -0.09472 -0.13563 -0.09141 0.33912 43 1PY 0.00974 0.04464 -0.06858 0.01970 -0.06988 44 1PZ 0.13988 0.00193 -0.35066 -0.05371 -0.25060 45 15 C 1S -0.00487 0.01775 -0.00139 -0.00029 0.04822 46 1PX 0.06482 0.11991 0.01897 0.26627 -0.07609 47 1PY -0.09370 -0.06073 0.19406 -0.08734 -0.11307 48 1PZ 0.08387 -0.01851 -0.03375 -0.02267 -0.00320 49 16 C 1S 0.00157 0.02881 -0.02888 0.02243 -0.04206 50 1PX -0.02589 -0.08573 0.01382 -0.21914 -0.09876 51 1PY 0.08721 0.09865 -0.17925 0.09034 0.00354 52 1PZ -0.02671 0.03273 0.09151 0.18772 0.16904 53 17 H 1S 0.06828 -0.05193 0.00207 0.03794 0.23350 54 18 H 1S -0.04248 -0.06026 0.01512 -0.16330 0.12013 55 19 H 1S 0.01271 0.03877 -0.07347 0.12819 0.17133 56 20 H 1S 0.02263 0.06975 -0.04410 0.04556 -0.23701 57 21 H 1S -0.06229 -0.05379 0.15842 0.00875 0.28212 58 22 H 1S -0.02053 0.06096 0.00091 -0.15087 -0.18080 59 23 H 1S 0.12174 0.06036 -0.08861 0.16314 -0.10211 60 24 H 1S -0.05298 0.05484 0.12428 -0.01102 -0.28902 61 25 H 1S 0.09376 -0.11223 -0.01335 0.13589 -0.05819 62 26 H 1S -0.21586 0.01316 -0.09958 -0.00484 0.04468 63 27 H 1S 0.23355 0.00552 0.04519 0.00188 0.04630 64 28 H 1S -0.09024 0.16386 -0.02694 -0.12566 0.05088 65 29 H 1S -0.00428 -0.05412 -0.04575 -0.21791 -0.16837 66 30 H 1S 0.07624 -0.27292 -0.01177 0.00453 -0.02599 26 27 28 29 30 O O O O O Eigenvalues -- -0.43571 -0.42647 -0.41597 -0.40999 -0.40594 1 1 C 1S -0.01207 -0.00623 0.02626 0.01015 -0.02743 2 1PX -0.01274 0.01276 0.04644 -0.20525 -0.15313 3 1PY -0.05712 0.18240 -0.11810 0.11264 -0.22728 4 1PZ 0.07663 0.00272 0.22552 0.09456 -0.10560 5 2 C 1S 0.02142 0.04447 0.01350 -0.01053 -0.00137 6 1PX 0.03876 -0.03623 0.02468 0.18538 0.19083 7 1PY 0.00652 -0.03930 0.00204 -0.05487 0.18922 8 1PZ -0.00885 -0.03593 0.05749 -0.12319 0.04022 9 3 C 1S -0.01434 -0.01206 0.00158 0.02914 -0.03250 10 1PX -0.05427 0.03189 -0.03539 -0.06891 -0.14639 11 1PY -0.01181 0.02544 0.00439 0.07840 -0.21566 12 1PZ -0.02378 0.02231 -0.06289 0.02581 -0.06651 13 4 C 1S 0.00741 -0.00095 0.02705 -0.00929 -0.03062 14 1PX -0.05238 -0.15891 -0.08533 0.22594 0.18549 15 1PY -0.06194 -0.09187 0.15924 0.00520 0.19875 16 1PZ 0.08108 0.08100 -0.20176 -0.10829 0.07043 17 5 C 1S 0.00901 -0.01387 0.02720 -0.00834 0.00222 18 1PX 0.04283 0.17713 0.06336 -0.20135 -0.22146 19 1PY -0.01564 0.23167 -0.23653 0.03605 -0.22188 20 1PZ -0.01006 -0.04256 0.36979 0.11603 -0.14753 21 6 C 1S -0.00686 -0.01091 0.03114 0.02308 0.00023 22 1PX -0.08560 -0.12400 -0.11782 0.25440 0.21019 23 1PY 0.00841 -0.25818 0.26567 -0.07472 0.22795 24 1PZ -0.07101 0.00109 -0.33454 -0.08338 0.16158 25 7 H 1S -0.05950 0.01542 -0.18352 0.05546 0.09920 26 8 H 1S 0.04797 0.01454 -0.17959 -0.01936 0.09557 27 9 H 1S -0.01938 0.04780 0.09490 0.13704 -0.15734 28 10 H 1S 0.06086 0.09216 0.09520 -0.21339 -0.16290 29 11 C 1S 0.08017 0.00251 0.00066 0.02497 0.00654 30 1PX 0.13330 -0.08428 -0.00372 -0.19042 0.03301 31 1PY 0.30322 0.14675 0.02389 0.13436 0.02329 32 1PZ 0.25740 -0.23725 -0.10827 0.07589 -0.15166 33 12 C 1S 0.00436 -0.05574 -0.01357 -0.00248 -0.04239 34 1PX -0.23662 -0.01816 -0.02181 0.25941 -0.09374 35 1PY -0.19380 -0.19915 -0.04024 -0.13008 -0.04376 36 1PZ -0.32353 0.30529 0.12273 -0.09668 0.17618 37 13 C 1S -0.00963 -0.05940 -0.01079 0.00178 -0.03529 38 1PX 0.23036 0.18743 0.01561 -0.20647 0.17679 39 1PY 0.12491 0.28272 0.09192 0.14242 0.09540 40 1PZ 0.33535 -0.07832 -0.04880 0.16553 -0.03097 41 14 C 1S -0.07804 0.03016 0.00644 0.01373 0.00635 42 1PX -0.25363 -0.09965 0.02202 0.12021 -0.14953 43 1PY 0.07616 -0.22235 -0.11298 -0.17176 -0.15018 44 1PZ -0.27723 -0.02148 0.00004 -0.08978 -0.03996 45 15 C 1S 0.04443 0.04504 0.00841 -0.07348 -0.00767 46 1PX 0.04483 0.01672 0.02090 0.08683 0.17582 47 1PY 0.12536 0.26780 0.06839 0.09470 0.13496 48 1PZ -0.10747 0.12550 0.01044 -0.00089 0.01100 49 16 C 1S -0.04742 0.02200 0.00549 -0.00446 -0.00905 50 1PX 0.11413 0.11761 0.00524 0.07851 0.02669 51 1PY 0.11911 -0.19825 -0.06745 -0.01988 -0.03968 52 1PZ -0.04909 0.22347 0.08974 0.01766 0.16010 53 17 H 1S -0.06677 -0.12603 -0.01274 -0.18369 0.01408 54 18 H 1S -0.05094 0.11196 0.05798 -0.23558 0.12504 55 19 H 1S 0.26337 0.09143 0.02033 0.18395 0.02274 56 20 H 1S 0.05271 -0.11597 -0.07078 -0.16797 -0.02465 57 21 H 1S 0.03523 -0.05466 -0.00833 0.09163 -0.07013 58 22 H 1S 0.06476 0.11560 0.01413 -0.22158 0.12193 59 23 H 1S -0.24825 0.14056 0.04268 0.16022 0.00339 60 24 H 1S -0.06540 -0.06106 -0.03936 0.12433 -0.07422 61 25 H 1S 0.05603 -0.14751 0.15153 -0.02723 0.16929 62 26 H 1S -0.07969 0.02941 -0.34082 0.04993 0.12196 63 27 H 1S -0.00755 0.03219 -0.34256 -0.01181 0.11895 64 28 H 1S -0.06905 -0.14236 0.16511 0.07910 0.15829 65 29 H 1S 0.05951 -0.02569 -0.04004 0.03759 -0.07875 66 30 H 1S 0.01726 0.05226 -0.01166 0.14390 -0.08675 31 32 33 34 35 O O O V V Eigenvalues -- -0.39582 -0.35408 -0.28295 0.00771 0.07609 1 1 C 1S -0.00418 0.00045 0.00000 -0.00529 -0.00636 2 1PX -0.21489 -0.04763 0.02946 0.00296 0.01222 3 1PY 0.15853 0.08691 -0.04297 -0.01696 -0.01362 4 1PZ 0.11087 -0.15823 0.06921 0.01539 -0.01333 5 2 C 1S -0.00156 0.00999 0.01263 0.00567 -0.01037 6 1PX 0.17220 0.14352 -0.10549 -0.11112 -0.15097 7 1PY -0.12966 -0.22838 0.18101 0.22055 0.23670 8 1PZ -0.12553 0.41054 -0.34618 -0.34465 -0.45778 9 3 C 1S -0.00144 0.02499 0.03727 -0.00979 0.00123 10 1PX -0.18468 0.21466 0.01589 0.03723 0.18198 11 1PY 0.15302 -0.27626 0.08994 -0.10201 -0.31471 12 1PZ 0.16735 0.44656 -0.21995 0.20776 0.54374 13 4 C 1S 0.00473 -0.01340 -0.01732 -0.01747 0.00541 14 1PX 0.13435 -0.08853 -0.01404 -0.00810 0.02491 15 1PY -0.18231 0.13909 0.01328 0.03584 -0.02787 16 1PZ -0.20099 -0.15212 0.06064 0.00197 -0.01973 17 5 C 1S -0.00942 0.00916 0.00763 0.00721 0.01702 18 1PX -0.10810 0.08945 0.00815 0.01146 0.03002 19 1PY 0.13409 -0.01611 -0.01209 -0.00327 -0.00226 20 1PZ 0.17100 0.02010 -0.00374 0.00035 -0.00191 21 6 C 1S 0.00781 0.00211 0.01060 0.01030 0.01795 22 1PX 0.14016 0.00146 0.00328 0.00496 0.00932 23 1PY -0.16587 0.04024 -0.01248 -0.00870 -0.02553 24 1PZ -0.10936 0.05115 -0.02700 -0.01211 -0.02778 25 7 H 1S 0.04728 0.16035 -0.08922 -0.06609 -0.09223 26 8 H 1S -0.09605 -0.17789 0.04528 -0.03840 -0.10257 27 9 H 1S 0.20555 -0.01753 -0.00737 -0.00162 0.00685 28 10 H 1S -0.13150 0.00769 -0.00073 -0.00182 0.00329 29 11 C 1S -0.01550 -0.03822 -0.03398 -0.06680 0.05104 30 1PX 0.17694 0.01798 -0.04974 0.03892 -0.01886 31 1PY -0.10576 -0.06031 -0.10207 -0.04977 0.04083 32 1PZ -0.05576 0.07815 0.04824 0.12427 -0.09996 33 12 C 1S -0.01670 -0.03016 -0.06952 0.03350 -0.00343 34 1PX -0.17973 0.01120 0.04837 -0.03323 0.01539 35 1PY 0.08069 0.03062 0.09601 -0.09626 0.04143 36 1PZ 0.08986 0.01841 0.10739 -0.06981 0.00796 37 13 C 1S -0.02240 -0.03717 -0.06259 -0.01708 0.02815 38 1PX 0.19471 0.06455 0.06806 0.04929 -0.04796 39 1PY -0.06661 -0.00471 -0.01475 -0.03692 0.03970 40 1PZ -0.04391 0.10406 0.08133 0.07256 -0.07354 41 14 C 1S -0.02253 -0.02050 -0.05074 0.07549 -0.03457 42 1PX -0.14900 -0.00163 0.05870 -0.08856 0.00447 43 1PY 0.10865 0.01813 0.12182 -0.12293 0.03304 44 1PZ 0.02589 -0.10424 -0.02519 -0.05188 -0.02388 45 15 C 1S -0.03207 -0.01793 -0.03697 -0.07517 0.05799 46 1PX 0.22967 0.04395 0.09358 0.10013 -0.06653 47 1PY -0.11162 -0.02934 -0.12644 -0.05514 0.02035 48 1PZ -0.02112 0.34882 0.48591 0.51797 -0.38724 49 16 C 1S 0.01964 -0.04439 -0.04620 0.09256 -0.09124 50 1PX -0.14136 0.19453 0.36908 -0.35972 0.16570 51 1PY 0.14324 0.14456 0.42142 -0.37508 0.11219 52 1PZ 0.06253 0.02532 0.26408 -0.30425 0.07660 53 17 H 1S 0.16663 0.02848 0.02159 0.02483 -0.01825 54 18 H 1S 0.16470 -0.00759 0.00789 -0.02210 0.01318 55 19 H 1S -0.07957 0.04148 0.00896 0.02105 -0.00627 56 20 H 1S 0.13935 -0.00875 0.03775 -0.03736 0.02324 57 21 H 1S -0.08579 0.07489 0.06109 0.07125 -0.05605 58 22 H 1S 0.16003 0.00175 -0.00020 0.02314 -0.01053 59 23 H 1S -0.11139 -0.00814 0.02550 -0.02354 0.01776 60 24 H 1S -0.11327 0.03273 0.08230 -0.06602 0.03076 61 25 H 1S -0.07015 -0.11106 0.06202 0.05207 0.06360 62 26 H 1S 0.01262 0.03138 -0.01499 -0.00362 -0.00263 63 27 H 1S -0.05672 -0.04764 0.00209 -0.00416 -0.00256 64 28 H 1S -0.01244 0.13323 -0.03343 0.02689 0.08498 65 29 H 1S -0.12250 0.09658 0.08552 0.02009 -0.01742 66 30 H 1S 0.20243 -0.00133 -0.00219 0.00137 -0.00594 36 37 38 39 40 V V V V V Eigenvalues -- 0.14191 0.14541 0.14952 0.15415 0.15570 1 1 C 1S 0.00448 0.00239 0.04455 0.09748 -0.05136 2 1PX 0.00176 0.10572 0.27544 -0.02671 0.15244 3 1PY 0.01610 -0.06226 -0.04131 0.20944 -0.15774 4 1PZ 0.00848 -0.08931 -0.14345 0.18186 -0.19552 5 2 C 1S 0.02252 -0.06719 -0.08617 -0.00168 -0.03678 6 1PX 0.01856 0.04546 0.24223 0.03768 0.10922 7 1PY 0.04968 -0.06661 0.00329 0.06836 -0.03138 8 1PZ -0.01290 -0.03901 -0.04955 0.01216 -0.01957 9 3 C 1S 0.02042 -0.03792 0.04333 0.05572 -0.03996 10 1PX 0.04337 0.06465 0.25981 0.02596 0.05051 11 1PY 0.02773 -0.14496 -0.05940 0.13224 -0.07834 12 1PZ 0.05769 -0.10867 -0.14892 0.05798 -0.10477 13 4 C 1S -0.02286 0.04889 -0.07735 -0.10631 0.00962 14 1PX 0.02460 0.08810 0.37474 0.18258 0.10522 15 1PY 0.04382 -0.15419 -0.08337 0.13603 -0.08790 16 1PZ 0.02438 -0.09611 -0.09534 0.04854 -0.07196 17 5 C 1S 0.00351 0.03232 0.07976 -0.06101 0.07229 18 1PX 0.04411 0.03244 0.39696 0.31045 0.04421 19 1PY 0.03058 -0.06645 0.09111 0.36069 -0.14744 20 1PZ -0.00442 -0.00611 -0.05719 -0.05782 -0.00403 21 6 C 1S 0.00751 0.01241 0.09240 0.04438 0.03796 22 1PX 0.01084 0.01559 0.13151 0.08602 0.03615 23 1PY 0.04064 -0.11795 0.04149 0.49964 -0.26204 24 1PZ 0.00425 -0.06408 -0.12907 0.11310 -0.15581 25 7 H 1S -0.00166 -0.00191 0.02123 0.02285 -0.00249 26 8 H 1S -0.02030 0.01761 -0.00692 -0.03367 0.01892 27 9 H 1S -0.01245 0.06064 0.06586 -0.09081 0.09224 28 10 H 1S 0.00754 0.02951 0.13368 0.05007 0.04824 29 11 C 1S 0.13414 0.06462 -0.06022 0.04660 0.03947 30 1PX 0.09817 0.14960 -0.07710 0.07159 0.05555 31 1PY 0.23028 0.15909 -0.15825 0.13347 0.14163 32 1PZ 0.17745 0.40936 -0.20303 0.17768 0.09782 33 12 C 1S -0.05590 -0.25642 0.06176 -0.04319 0.12612 34 1PX 0.11278 0.03560 -0.07117 0.06442 0.13616 35 1PY 0.24458 0.03160 -0.24603 0.23859 0.49138 36 1PZ 0.15915 0.41202 -0.11234 0.07594 -0.17441 37 13 C 1S -0.20851 0.14402 -0.02909 0.04656 -0.13061 38 1PX 0.35609 -0.13794 0.06697 -0.10314 0.07619 39 1PY -0.02548 -0.21640 -0.11902 0.14710 0.44949 40 1PZ 0.35489 0.07132 0.11276 -0.17840 -0.26895 41 14 C 1S 0.14383 0.08535 0.04497 -0.05103 -0.02476 42 1PX 0.40464 -0.16890 0.08413 -0.13923 -0.08515 43 1PY 0.00438 -0.21477 -0.05889 0.05357 0.04631 44 1PZ 0.42042 -0.07452 0.06457 -0.15982 -0.12971 45 15 C 1S 0.09435 -0.11789 -0.14736 -0.07794 -0.03643 46 1PX 0.10327 -0.06272 0.24692 0.02902 0.06851 47 1PY 0.20673 -0.26790 -0.02457 -0.00238 0.01792 48 1PZ -0.06177 -0.09319 -0.07135 -0.00602 0.06701 49 16 C 1S 0.03562 0.06987 -0.04196 0.06699 0.00060 50 1PX -0.04807 0.07969 0.04056 -0.03954 -0.04858 51 1PY -0.05462 -0.18737 0.02180 -0.02087 -0.02888 52 1PZ -0.02691 0.20693 -0.06951 0.03582 -0.05524 53 17 H 1S 0.00703 -0.04094 -0.03042 0.02618 0.05440 54 18 H 1S -0.01970 -0.08235 0.02885 -0.02089 0.03844 55 19 H 1S -0.12407 -0.01790 0.05508 -0.03322 -0.05735 56 20 H 1S -0.00898 0.06753 0.05999 -0.03976 -0.05428 57 21 H 1S -0.00334 0.02939 -0.03247 -0.03103 -0.07072 58 22 H 1S -0.06950 0.05353 -0.01655 0.01783 -0.04332 59 23 H 1S -0.11811 -0.06338 -0.00891 0.02458 0.04840 60 24 H 1S 0.01648 -0.02741 -0.01140 0.01720 0.06235 61 25 H 1S 0.02026 -0.02778 0.03531 0.11575 -0.04439 62 26 H 1S 0.00009 -0.00161 0.00015 0.00201 0.00434 63 27 H 1S 0.00210 0.00208 0.01134 -0.00318 0.00424 64 28 H 1S -0.01643 0.03552 -0.06052 -0.12533 0.02011 65 29 H 1S -0.01610 0.01287 -0.07331 -0.00315 0.00568 66 30 H 1S 0.01446 -0.07143 -0.08418 0.08263 -0.08512 41 42 43 44 45 V V V V V Eigenvalues -- 0.16828 0.17257 0.17835 0.18261 0.18844 1 1 C 1S -0.12371 -0.13833 0.19146 0.06403 0.03937 2 1PX 0.14322 -0.33952 0.17764 0.17009 0.04670 3 1PY -0.21897 -0.08266 0.17337 0.08191 0.02668 4 1PZ -0.29302 0.05719 0.21710 0.00459 0.03351 5 2 C 1S -0.03335 0.21783 -0.04980 -0.00607 -0.05140 6 1PX 0.10916 -0.26998 0.18511 0.22232 0.02496 7 1PY 0.05059 0.01607 0.10529 0.06743 -0.04121 8 1PZ 0.01038 0.10700 -0.02973 -0.05578 -0.02758 9 3 C 1S 0.23046 -0.11637 0.15252 -0.30068 -0.02087 10 1PX -0.07054 -0.09065 0.26890 0.03730 -0.02387 11 1PY 0.29959 -0.01927 0.15192 -0.17972 -0.05870 12 1PZ 0.19241 -0.00191 0.00667 -0.07381 -0.04390 13 4 C 1S -0.14399 -0.16888 -0.03912 0.17668 0.01589 14 1PX -0.10351 0.44438 -0.04095 -0.03841 0.01532 15 1PY 0.33751 -0.00344 0.06208 -0.22265 -0.03727 16 1PZ 0.23796 0.01293 0.11476 -0.21233 -0.03511 17 5 C 1S -0.00653 0.24242 0.16037 -0.09082 0.00157 18 1PX -0.01636 0.38276 -0.07984 -0.09789 0.00268 19 1PY 0.02861 -0.24236 -0.31888 0.05290 -0.01317 20 1PZ -0.01051 0.04470 0.16651 -0.06574 0.00253 21 6 C 1S 0.16142 -0.07340 -0.24480 -0.01439 -0.02254 22 1PX 0.12040 -0.04683 -0.17272 0.01619 -0.00377 23 1PY -0.17084 -0.17259 -0.18776 0.06991 0.00772 24 1PZ -0.30660 0.07255 0.35324 0.01470 0.04367 25 7 H 1S -0.03366 -0.03417 0.13250 0.04297 0.02394 26 8 H 1S -0.06905 -0.07726 -0.07744 0.08792 0.01661 27 9 H 1S -0.01268 0.05735 -0.09623 0.07586 0.00673 28 10 H 1S 0.03953 0.01643 0.00043 0.02657 0.01347 29 11 C 1S 0.04834 0.01933 0.02306 0.02167 0.23602 30 1PX 0.00169 -0.01365 0.01883 -0.02364 -0.09359 31 1PY 0.08030 0.03028 0.03796 0.03936 0.41469 32 1PZ 0.03604 0.02067 0.02931 0.04365 -0.34271 33 12 C 1S -0.10768 -0.05204 -0.03165 -0.07374 -0.12242 34 1PX -0.03770 -0.03167 -0.00410 -0.06731 -0.05749 35 1PY -0.06494 -0.03964 0.00984 -0.05715 0.05795 36 1PZ 0.16742 0.07825 0.06004 0.11250 0.15572 37 13 C 1S 0.13330 0.07366 0.05485 0.13455 0.00654 38 1PX -0.16011 -0.09853 -0.05713 -0.19239 -0.06586 39 1PY -0.11507 -0.05410 -0.02112 -0.05660 -0.02456 40 1PZ -0.01388 -0.00476 -0.05148 -0.00301 0.09795 41 14 C 1S -0.10297 -0.11510 -0.05070 -0.20679 0.06743 42 1PX -0.00181 0.03266 0.03646 0.07706 -0.15688 43 1PY 0.17622 0.14948 0.06455 0.41827 -0.13572 44 1PZ -0.06330 -0.00382 -0.10965 -0.00538 0.06232 45 15 C 1S -0.04636 0.11735 -0.15538 0.24221 -0.20312 46 1PX 0.06259 -0.06380 0.26732 0.07995 -0.16892 47 1PY 0.19912 0.15870 0.08083 0.35419 -0.04778 48 1PZ -0.00514 0.06450 -0.05570 0.11594 0.08639 49 16 C 1S 0.09995 0.03253 0.06165 0.02914 -0.20141 50 1PX -0.09979 -0.06105 -0.01870 -0.07992 -0.13467 51 1PY 0.09280 0.03060 -0.00169 -0.01995 0.35697 52 1PZ -0.01886 0.00340 -0.04320 -0.00310 -0.39176 53 17 H 1S 0.03187 0.02311 0.00043 0.03585 0.19352 54 18 H 1S -0.05607 -0.03775 -0.02051 -0.07805 -0.07773 55 19 H 1S -0.01826 -0.02371 0.00979 -0.08019 -0.06843 56 20 H 1S -0.05419 -0.04998 0.03794 -0.17343 -0.04763 57 21 H 1S -0.00645 0.04769 -0.10393 0.03721 0.13019 58 22 H 1S 0.04814 0.03692 -0.00626 0.08770 0.10687 59 23 H 1S 0.01434 0.01932 0.00349 0.04764 0.09286 60 24 H 1S -0.02703 -0.02814 0.00216 -0.05310 0.03238 61 25 H 1S -0.00298 -0.07507 -0.02671 0.07642 -0.00816 62 26 H 1S 0.06382 -0.06897 -0.16364 0.01474 -0.02230 63 27 H 1S -0.02655 0.11534 0.14209 -0.06512 0.00711 64 28 H 1S -0.06820 0.00933 0.04836 0.00287 0.00480 65 29 H 1S -0.02297 0.03459 -0.08905 0.04878 0.03142 66 30 H 1S 0.04510 -0.00458 0.05884 -0.07031 -0.01994 46 47 48 49 50 V V V V V Eigenvalues -- 0.19753 0.20434 0.20690 0.21184 0.21444 1 1 C 1S -0.04977 0.01345 0.00213 0.01408 -0.00954 2 1PX -0.28859 -0.10664 0.02930 0.03402 -0.03006 3 1PY -0.04192 -0.00060 0.04565 0.27313 0.30082 4 1PZ -0.03677 -0.01160 -0.00296 -0.14053 -0.27117 5 2 C 1S 0.16276 0.07239 0.00592 -0.00993 -0.00827 6 1PX -0.25218 -0.08623 0.04478 0.11205 0.07745 7 1PY -0.08923 -0.01927 0.06931 0.12127 0.04128 8 1PZ 0.04684 0.01023 0.01113 0.05815 0.09603 9 3 C 1S 0.17203 0.13844 -0.05537 -0.10282 -0.06939 10 1PX 0.30789 0.19927 -0.00681 0.00060 -0.00542 11 1PY -0.09378 0.00236 0.04230 0.09496 0.08538 12 1PZ -0.15282 -0.02053 0.05267 0.08528 -0.05616 13 4 C 1S 0.03893 0.06340 0.00477 -0.03848 -0.01992 14 1PX -0.10712 -0.00566 0.03158 0.05282 0.02461 15 1PY -0.05617 0.15285 0.16457 0.17336 -0.20490 16 1PZ -0.12952 -0.11470 -0.15706 -0.14158 0.24916 17 5 C 1S -0.02225 0.04928 0.04427 0.07447 -0.00962 18 1PX -0.07006 -0.03961 0.00372 0.03198 0.03852 19 1PY 0.07203 -0.04110 -0.09909 -0.20932 -0.01555 20 1PZ -0.08747 -0.03776 -0.08113 -0.23270 0.08836 21 6 C 1S 0.05928 0.00497 -0.04187 -0.11780 -0.05083 22 1PX -0.12504 -0.13407 -0.05151 -0.23026 -0.17373 23 1PY 0.08433 -0.00850 -0.04571 -0.04332 0.01369 24 1PZ -0.10147 -0.01244 0.03050 -0.00028 -0.10997 25 7 H 1S -0.16107 -0.08192 0.00324 -0.16671 -0.29737 26 8 H 1S 0.14234 0.08965 0.14160 0.15581 -0.24807 27 9 H 1S 0.02410 0.00850 0.09222 0.25283 -0.03955 28 10 H 1S -0.19039 -0.14440 -0.02018 -0.14121 -0.13056 29 11 C 1S 0.08792 -0.05029 0.04434 -0.04493 0.02975 30 1PX 0.04901 -0.05907 0.33675 -0.19129 0.16176 31 1PY 0.12950 -0.11686 -0.00513 0.02703 -0.00858 32 1PZ -0.06025 0.05771 -0.13465 0.08212 -0.08222 33 12 C 1S -0.07263 0.06999 -0.04013 -0.01624 0.01742 34 1PX 0.04531 -0.17709 0.35673 -0.04930 -0.02136 35 1PY -0.00003 0.03734 -0.11881 0.02338 0.01119 36 1PZ 0.09840 -0.07845 0.01822 -0.01990 0.01139 37 13 C 1S 0.07012 -0.04608 0.03954 -0.03288 0.00339 38 1PX -0.01184 -0.15173 -0.02690 0.12772 -0.10474 39 1PY -0.09774 0.22147 -0.03493 -0.10078 0.09651 40 1PZ -0.10398 0.25630 -0.03799 -0.09785 0.08378 41 14 C 1S -0.03848 0.09339 0.02534 0.06133 -0.11074 42 1PX 0.14626 -0.21389 -0.18347 0.02185 0.02351 43 1PY 0.06242 0.08548 0.10164 -0.07918 -0.05724 44 1PZ -0.21299 0.19446 0.09925 -0.01723 0.00038 45 15 C 1S -0.12532 -0.12346 0.01443 -0.05735 0.08606 46 1PX 0.32085 0.17367 -0.03460 -0.14395 0.04336 47 1PY 0.08717 -0.08407 -0.04835 0.00528 -0.06388 48 1PZ 0.00657 -0.13580 0.02210 -0.02604 0.04186 49 16 C 1S 0.00263 0.04834 0.00683 0.01467 -0.05703 50 1PX 0.00121 0.07758 0.03276 -0.07022 0.06866 51 1PY 0.00228 -0.05286 0.03670 0.05429 -0.05367 52 1PZ -0.19045 0.07404 -0.09849 0.10633 -0.08317 53 17 H 1S -0.01209 0.00226 -0.29851 0.19647 -0.15016 54 18 H 1S 0.02533 -0.15987 0.32474 -0.02432 -0.03162 55 19 H 1S 0.09290 -0.31061 0.02005 0.16533 -0.13043 56 20 H 1S 0.13107 -0.28181 -0.20726 0.05030 0.10525 57 21 H 1S -0.25506 0.19512 0.15616 -0.05731 0.07535 58 22 H 1S -0.09208 0.31308 -0.02427 -0.14369 0.13223 59 23 H 1S -0.02965 0.14548 -0.30918 0.06468 0.00475 60 24 H 1S 0.05672 -0.07872 0.32060 -0.16320 0.14761 61 25 H 1S -0.04152 -0.02542 0.04655 0.29278 0.36095 62 26 H 1S 0.15085 0.07205 0.00956 0.17239 0.21072 63 27 H 1S -0.12568 -0.07411 -0.07906 -0.19596 0.10471 64 28 H 1S -0.02444 -0.19748 -0.20148 -0.19986 0.26971 65 29 H 1S -0.14649 -0.06124 -0.10246 0.11935 -0.06671 66 30 H 1S -0.09676 -0.03813 0.03610 0.09736 0.06109 51 52 53 54 55 V V V V V Eigenvalues -- 0.21828 0.22395 0.22548 0.22754 0.23047 1 1 C 1S -0.07200 -0.03476 -0.05528 -0.04469 -0.21767 2 1PX 0.03138 0.00310 -0.17338 -0.06623 -0.07476 3 1PY -0.04350 -0.00127 0.23109 0.00700 -0.03848 4 1PZ 0.09597 -0.10204 -0.24406 0.00719 0.04648 5 2 C 1S -0.01486 0.12341 -0.03738 0.04755 0.32246 6 1PX -0.01431 0.09573 -0.12130 -0.05573 0.02453 7 1PY 0.11868 0.08222 -0.04359 0.03375 0.23863 8 1PZ 0.05542 0.02406 0.06277 0.04059 0.13580 9 3 C 1S -0.04445 -0.17083 0.08047 0.03560 -0.21340 10 1PX -0.06575 0.00013 0.04423 0.12016 0.28911 11 1PY 0.10785 0.06957 -0.05991 0.02798 0.22483 12 1PZ 0.07359 0.04443 -0.03770 -0.03396 -0.00657 13 4 C 1S -0.09827 0.18273 -0.05460 -0.01170 0.21795 14 1PX -0.03800 0.07526 -0.11819 -0.06154 -0.01009 15 1PY 0.10477 0.18076 0.02201 -0.09701 -0.05570 16 1PZ -0.06101 -0.19289 -0.15427 0.10280 0.14359 17 5 C 1S -0.02378 0.06452 -0.08921 -0.06012 -0.07298 18 1PX 0.00376 -0.03869 -0.05417 -0.03152 -0.10001 19 1PY -0.09730 0.09329 -0.01994 -0.01726 0.01180 20 1PZ -0.26427 0.37223 0.11337 -0.12239 -0.09210 21 6 C 1S -0.05445 0.09088 -0.05927 -0.03443 0.01141 22 1PX 0.13892 -0.02923 0.41726 0.12564 0.14653 23 1PY -0.02628 -0.07836 -0.11405 0.00645 -0.02813 24 1PZ 0.06254 -0.04015 0.15787 0.02633 -0.02801 25 7 H 1S 0.15335 -0.05184 -0.28592 -0.00073 0.14725 26 8 H 1S 0.15057 0.03820 0.21359 -0.06993 -0.26146 27 9 H 1S 0.25962 -0.35579 -0.02546 0.12301 0.08553 28 10 H 1S 0.16713 -0.08223 0.41778 0.13132 0.11449 29 11 C 1S 0.06460 0.05354 -0.01853 -0.05066 0.07638 30 1PX 0.15707 0.05602 -0.05291 0.10684 -0.21663 31 1PY 0.01820 0.05634 -0.00037 0.03594 0.03906 32 1PZ -0.09274 -0.05089 0.02136 0.03746 -0.01066 33 12 C 1S -0.02798 -0.05252 -0.00171 -0.11648 0.12247 34 1PX -0.19399 -0.17146 0.04736 -0.21579 0.16879 35 1PY 0.07306 0.07890 -0.02962 0.12864 -0.05470 36 1PZ 0.00945 0.02434 -0.01317 -0.04967 0.09018 37 13 C 1S -0.02073 -0.04461 0.01683 -0.13043 0.08586 38 1PX -0.11343 0.07247 -0.02362 0.13147 0.03252 39 1PY 0.07466 -0.11939 0.02879 -0.21022 0.05827 40 1PZ 0.10710 -0.09725 0.04988 -0.23581 -0.02011 41 14 C 1S -0.09501 0.03499 0.06591 -0.12390 0.00184 42 1PX 0.18273 0.01881 0.00531 -0.18822 -0.09765 43 1PY -0.10417 0.03736 0.02720 0.05078 -0.01047 44 1PZ -0.12687 -0.00692 -0.03593 0.28031 0.00660 45 15 C 1S 0.22998 0.19433 -0.07410 -0.04237 0.01289 46 1PX 0.07224 0.02712 0.02645 0.10266 0.09812 47 1PY -0.16784 -0.17768 0.03085 0.01977 -0.17824 48 1PZ 0.04241 0.02007 -0.01624 -0.05878 -0.03214 49 16 C 1S -0.16857 -0.17159 0.04277 0.09937 -0.14777 50 1PX 0.15872 0.12486 -0.01798 0.08289 0.07797 51 1PY -0.16005 -0.13143 0.02923 -0.04190 -0.05685 52 1PZ -0.13039 -0.08735 0.01676 -0.04917 -0.04465 53 17 H 1S -0.15661 -0.04797 0.05034 -0.01515 0.11744 54 18 H 1S -0.15470 -0.11835 0.04168 -0.07313 0.01169 55 19 H 1S -0.11644 0.17006 -0.06087 0.36278 -0.07198 56 20 H 1S 0.27651 -0.00028 -0.04977 -0.13214 -0.02725 57 21 H 1S -0.11439 -0.04378 -0.07706 0.37189 0.05452 58 22 H 1S 0.16086 -0.07680 0.03113 -0.13229 -0.07932 59 23 H 1S 0.18810 0.17459 -0.03694 0.28694 -0.24862 60 24 H 1S 0.13010 0.04923 -0.04077 0.12180 -0.20039 61 25 H 1S -0.01630 0.05703 0.27866 0.02273 0.08908 62 26 H 1S -0.08313 -0.04164 -0.28805 -0.04343 -0.04579 63 27 H 1S -0.19030 0.23558 0.14389 -0.06728 -0.06147 64 28 H 1S -0.06204 -0.35922 -0.00681 0.14611 -0.04170 65 29 H 1S -0.07451 -0.01165 -0.00855 -0.18284 0.03348 66 30 H 1S 0.13986 -0.06070 0.07109 0.02623 -0.01880 56 57 58 59 60 V V V V V Eigenvalues -- 0.23203 0.23445 0.23703 0.23981 0.24057 1 1 C 1S 0.00285 -0.18912 0.04764 -0.06834 -0.11611 2 1PX -0.01341 -0.00699 -0.00818 0.04139 0.02806 3 1PY 0.04610 -0.01992 -0.00631 -0.03515 0.06244 4 1PZ -0.00406 0.05345 -0.01273 0.04837 0.01339 5 2 C 1S -0.01841 0.27279 -0.06275 -0.10189 0.07102 6 1PX -0.01763 0.05593 -0.02075 -0.07670 0.00047 7 1PY -0.07434 0.15453 -0.01932 0.10091 -0.11617 8 1PZ -0.02479 0.03677 0.00346 0.07580 -0.04993 9 3 C 1S -0.00143 -0.22970 0.04405 -0.00545 0.06217 10 1PX -0.05475 0.20450 -0.03742 -0.01196 0.00098 11 1PY -0.06574 0.11000 -0.02514 -0.00756 0.01692 12 1PZ -0.04153 0.03912 -0.01953 -0.02298 -0.00483 13 4 C 1S 0.22838 0.05550 0.05322 0.00212 0.02672 14 1PX 0.08908 -0.03313 0.02610 -0.00177 -0.02677 15 1PY 0.02893 -0.07020 0.01834 -0.02929 0.01643 16 1PZ 0.16901 -0.06776 0.06523 0.02948 0.07400 17 5 C 1S -0.09626 0.01859 -0.03635 -0.10568 -0.16466 18 1PX -0.01939 -0.05526 0.00628 0.05057 0.05483 19 1PY -0.07313 0.06371 -0.02773 -0.04886 -0.06080 20 1PZ -0.11860 0.05345 -0.03113 0.05681 -0.03031 21 6 C 1S -0.00620 0.03253 -0.00330 -0.03773 0.14566 22 1PX 0.04332 0.03750 0.00080 -0.03426 -0.03103 23 1PY 0.00845 -0.02986 0.01241 0.03550 0.00032 24 1PZ 0.05164 -0.05091 0.01480 -0.09825 0.06499 25 7 H 1S -0.02019 0.15939 -0.04202 0.09520 0.08346 26 8 H 1S -0.29989 0.01798 -0.09512 -0.04077 -0.07819 27 9 H 1S 0.17805 -0.08736 0.05838 0.06467 0.16455 28 10 H 1S 0.03633 0.00956 0.00189 -0.00636 -0.12279 29 11 C 1S -0.00684 -0.18196 -0.07642 -0.28539 0.34816 30 1PX 0.17477 0.16965 -0.07407 -0.07849 -0.01080 31 1PY -0.08123 -0.02471 0.09640 0.24017 -0.13380 32 1PZ -0.06826 0.02907 -0.00270 0.02327 0.06578 33 12 C 1S 0.12249 -0.08651 0.11707 -0.30038 -0.32818 34 1PX -0.20420 -0.04524 0.14600 0.03998 0.05510 35 1PY 0.00946 0.00957 0.03098 -0.08978 0.07141 36 1PZ 0.10334 -0.12441 0.04520 -0.19713 -0.19518 37 13 C 1S 0.05952 -0.15814 -0.47919 0.11358 -0.07509 38 1PX 0.12542 -0.11888 -0.29157 0.01758 -0.05821 39 1PY -0.03513 0.00406 -0.14245 -0.02784 -0.06102 40 1PZ 0.02020 0.10001 -0.06323 0.12400 0.03566 41 14 C 1S 0.38560 0.04816 0.10387 0.18424 0.07184 42 1PX 0.00369 0.09857 0.08146 0.00313 0.02189 43 1PY 0.15654 -0.18210 0.08438 0.13146 0.04230 44 1PZ -0.14006 -0.05394 0.00782 -0.05672 -0.00919 45 15 C 1S -0.07619 -0.26604 0.08026 0.08908 -0.00525 46 1PX -0.13572 -0.24525 0.06740 0.04652 0.04925 47 1PY -0.01010 0.18665 -0.05425 -0.11931 -0.02985 48 1PZ 0.04323 -0.01535 -0.01408 -0.01091 -0.00685 49 16 C 1S 0.09570 0.28467 -0.09848 -0.01270 -0.13537 50 1PX -0.01865 -0.16241 0.02442 0.15038 -0.09507 51 1PY 0.09287 0.18824 -0.08445 -0.14042 0.02202 52 1PZ -0.01193 0.11369 0.01081 -0.01732 -0.00110 53 17 H 1S -0.15663 -0.00179 0.15166 0.35631 -0.29315 54 18 H 1S -0.26257 0.08015 -0.01984 0.32602 0.34167 55 19 H 1S -0.00680 0.03057 0.40827 -0.12227 0.05133 56 20 H 1S -0.30395 0.14409 -0.09477 -0.18494 -0.05962 57 21 H 1S -0.36239 -0.09098 -0.12731 -0.16339 -0.07176 58 22 H 1S -0.11804 0.22390 0.49753 -0.04901 0.08877 59 23 H 1S 0.02656 0.13160 -0.19783 0.20531 0.26376 60 24 H 1S 0.14271 0.23005 0.02976 0.18135 -0.30192 61 25 H 1S 0.03508 0.09255 -0.03360 0.00339 0.12446 62 26 H 1S -0.04448 -0.00783 -0.00364 0.11330 -0.13401 63 27 H 1S -0.01005 -0.00951 0.01182 0.13530 0.11722 64 28 H 1S -0.08540 -0.02108 -0.01498 0.05393 0.00953 65 29 H 1S -0.04994 -0.03567 0.05169 -0.10956 0.17254 66 30 H 1S -0.04921 -0.10884 0.04101 0.19829 -0.15153 61 62 63 64 65 V V V V V Eigenvalues -- 0.24097 0.24169 0.24452 0.24578 0.25032 1 1 C 1S -0.24685 -0.25567 -0.28489 -0.07659 -0.07329 2 1PX 0.10826 0.09735 0.09574 0.05000 -0.01200 3 1PY 0.09283 -0.00580 0.21199 -0.03632 0.03302 4 1PZ 0.02805 0.13831 0.10261 -0.11243 0.03549 5 2 C 1S 0.02095 -0.09152 0.07044 -0.13659 0.03927 6 1PX -0.04285 -0.14379 -0.04038 -0.07058 -0.05135 7 1PY -0.15312 0.15322 -0.29464 0.20741 -0.06812 8 1PZ -0.07541 0.10525 -0.14586 0.15833 -0.02681 9 3 C 1S 0.08686 0.00231 0.12664 -0.04791 0.11795 10 1PX -0.06257 0.07312 -0.14571 0.05027 0.08349 11 1PY -0.03912 -0.01280 -0.03722 -0.00524 0.01450 12 1PZ 0.01796 -0.00406 0.00608 -0.04227 -0.02597 13 4 C 1S -0.03987 -0.20338 -0.09431 -0.10505 -0.01171 14 1PX -0.06585 -0.09527 0.06430 0.03076 -0.03062 15 1PY 0.05411 -0.09475 0.01538 -0.15341 0.02144 16 1PZ -0.04022 -0.14156 0.04891 0.00306 0.01941 17 5 C 1S -0.28214 -0.08526 0.35072 0.23459 -0.02371 18 1PX 0.13490 0.08101 -0.10060 -0.03598 -0.00401 19 1PY -0.08768 -0.04061 0.10388 0.20140 -0.02138 20 1PZ 0.03232 0.17956 -0.05246 -0.09781 -0.00166 21 6 C 1S 0.32205 -0.14338 -0.13246 0.38346 -0.03255 22 1PX -0.10802 -0.04576 0.02182 -0.07153 0.01927 23 1PY -0.01584 0.04125 -0.09486 -0.13425 0.00257 24 1PZ 0.10104 -0.24101 -0.03736 0.18667 -0.01923 25 7 H 1S 0.20483 0.28456 0.25250 0.01473 0.05340 26 8 H 1S 0.08412 0.25680 0.00741 0.05818 0.00285 27 9 H 1S 0.22952 -0.02653 -0.25251 -0.17914 0.02269 28 10 H 1S -0.29809 0.05096 0.10266 -0.28275 0.03242 29 11 C 1S -0.15184 0.16831 -0.02098 0.00628 -0.18660 30 1PX -0.03085 0.01168 -0.05031 0.02289 0.18393 31 1PY 0.06444 -0.11729 0.04074 -0.00232 0.09521 32 1PZ -0.01291 -0.01106 0.00888 -0.01787 -0.11499 33 12 C 1S 0.15986 0.12889 -0.01869 0.00162 0.01848 34 1PX -0.00246 -0.04622 0.01664 -0.02209 -0.06755 35 1PY -0.02966 0.04346 -0.00971 -0.00061 -0.03173 36 1PZ 0.09236 0.09987 -0.00772 0.00954 0.02154 37 13 C 1S 0.02691 -0.05487 -0.00484 0.00184 0.05544 38 1PX 0.01127 0.02710 -0.00481 0.02120 0.03861 39 1PY 0.03609 -0.02618 -0.01807 -0.01901 -0.00643 40 1PZ -0.03094 -0.04739 0.00421 0.00324 -0.00870 41 14 C 1S -0.11026 0.13298 0.05652 0.10442 -0.04963 42 1PX -0.00695 -0.04783 0.00009 -0.02518 -0.02725 43 1PY -0.03927 0.07317 0.07286 0.06511 0.02647 44 1PZ 0.02830 0.00012 -0.00804 -0.01008 0.03604 45 15 C 1S 0.02505 -0.06410 0.08585 -0.01845 -0.02123 46 1PX 0.01124 -0.00048 0.02679 0.01051 0.20057 47 1PY 0.03021 -0.01835 -0.05420 -0.03233 -0.02559 48 1PZ 0.00055 -0.00985 0.01055 -0.00476 -0.07762 49 16 C 1S 0.09383 -0.01938 -0.00162 -0.05536 -0.34990 50 1PX 0.08749 -0.03201 0.09718 -0.03446 -0.32999 51 1PY -0.03132 0.06287 -0.06500 0.00670 -0.07066 52 1PZ -0.03569 -0.00973 -0.05730 0.03133 0.28380 53 17 H 1S 0.15482 -0.17484 0.06533 -0.02068 0.04354 54 18 H 1S -0.15033 -0.17317 0.02567 -0.02130 -0.06263 55 19 H 1S -0.01829 0.07987 0.01143 0.01124 -0.02006 56 20 H 1S 0.08788 -0.17189 -0.08706 -0.13202 -0.00122 57 21 H 1S 0.09731 -0.07057 -0.04734 -0.06644 0.04943 58 22 H 1S -0.02923 0.00339 0.00858 -0.01521 -0.07025 59 23 H 1S -0.14185 -0.07254 -0.00064 0.00953 0.01512 60 24 H 1S 0.10641 -0.13181 -0.00909 0.01274 0.30118 61 25 H 1S 0.23643 0.12153 0.31318 0.05608 0.05478 62 26 H 1S -0.25906 0.27931 0.07481 -0.38216 0.02570 63 27 H 1S 0.26891 0.20629 -0.32451 -0.27645 0.01549 64 28 H 1S -0.03067 0.17956 0.06730 0.17883 0.00543 65 29 H 1S -0.15523 0.03856 -0.09538 0.08222 0.60444 66 30 H 1S -0.14732 0.26249 -0.30296 0.32249 -0.08010 66 V Eigenvalues -- 0.25248 1 1 C 1S -0.17879 2 1PX 0.07518 3 1PY 0.05264 4 1PZ 0.03687 5 2 C 1S -0.30363 6 1PX -0.25909 7 1PY 0.01988 8 1PZ 0.08886 9 3 C 1S 0.12180 10 1PX -0.01496 11 1PY -0.30225 12 1PZ -0.14841 13 4 C 1S 0.36307 14 1PX 0.13959 15 1PY 0.10827 16 1PZ 0.02810 17 5 C 1S 0.03212 18 1PX -0.09678 19 1PY 0.00497 20 1PZ 0.01935 21 6 C 1S -0.03306 22 1PX 0.01900 23 1PY -0.04935 24 1PZ -0.05456 25 7 H 1S 0.14754 26 8 H 1S -0.26696 27 9 H 1S -0.04411 28 10 H 1S 0.03369 29 11 C 1S 0.02805 30 1PX 0.00921 31 1PY -0.02856 32 1PZ 0.02365 33 12 C 1S -0.02748 34 1PX 0.02557 35 1PY 0.01021 36 1PZ -0.02553 37 13 C 1S -0.00073 38 1PX -0.03185 39 1PY 0.02251 40 1PZ -0.01452 41 14 C 1S -0.18898 42 1PX 0.03647 43 1PY -0.08532 44 1PZ 0.02738 45 15 C 1S -0.06181 46 1PX 0.04824 47 1PY 0.15198 48 1PZ 0.01052 49 16 C 1S 0.05811 50 1PX -0.06308 51 1PY 0.04669 52 1PZ 0.01129 53 17 H 1S -0.03498 54 18 H 1S 0.05310 55 19 H 1S -0.00896 56 20 H 1S 0.20525 57 21 H 1S 0.11823 58 22 H 1S 0.01519 59 23 H 1S 0.01292 60 24 H 1S -0.03177 61 25 H 1S 0.13335 62 26 H 1S 0.04164 63 27 H 1S -0.03292 64 28 H 1S -0.32004 65 29 H 1S 0.00105 66 30 H 1S 0.33123 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08079 2 1PX -0.03546 1.02066 3 1PY -0.02856 -0.00202 1.08089 4 1PZ -0.01401 0.04557 -0.05361 1.06963 5 2 C 1S 0.23323 0.47269 0.05962 -0.10951 1.11406 6 1PX -0.41377 -0.64730 -0.09122 0.18937 0.01493 7 1PY -0.01548 -0.05783 0.09586 -0.01284 -0.05223 8 1PZ 0.12567 0.22179 -0.00533 0.08432 -0.03344 9 3 C 1S -0.00389 -0.01604 -0.01023 0.00223 0.32823 10 1PX 0.00570 0.00403 0.00518 -0.01948 -0.29364 11 1PY 0.00204 0.03163 -0.00802 0.02016 -0.39060 12 1PZ 0.00255 -0.00960 0.03881 -0.04414 -0.11510 13 4 C 1S -0.01787 -0.01511 -0.01107 -0.00393 -0.00390 14 1PX 0.00684 -0.00648 0.00958 0.01273 0.00131 15 1PY 0.01719 0.02121 0.00695 -0.00341 0.01290 16 1PZ 0.00956 0.01523 0.00141 -0.00038 0.00542 17 5 C 1S -0.00484 0.00117 -0.01000 0.00659 -0.02145 18 1PX 0.00101 -0.00037 0.01409 -0.00616 -0.01045 19 1PY 0.00193 -0.00665 0.01680 0.01143 0.01573 20 1PZ 0.01460 -0.01272 -0.00285 0.00974 -0.00110 21 6 C 1S 0.19999 -0.09865 0.28732 0.31733 0.00046 22 1PX 0.12644 0.02879 0.14451 0.15425 -0.01001 23 1PY -0.26535 0.12721 -0.24144 -0.37524 -0.00050 24 1PZ -0.32896 0.14889 -0.38789 -0.37357 -0.00444 25 7 H 1S 0.50187 -0.46987 0.16876 -0.67749 0.00005 26 8 H 1S 0.00083 0.00535 -0.00419 0.00532 0.01609 27 9 H 1S 0.03592 -0.01613 0.04189 0.04271 0.00881 28 10 H 1S -0.00986 -0.00346 -0.00871 -0.00476 0.03655 29 11 C 1S 0.00046 0.00138 -0.00042 0.00075 -0.00527 30 1PX -0.00073 -0.00240 0.00010 -0.00044 0.00588 31 1PY -0.00021 -0.00076 -0.00080 0.00102 0.00346 32 1PZ 0.00010 -0.00007 0.00224 -0.00289 -0.00175 33 12 C 1S 0.00044 0.00022 0.00119 -0.00136 -0.00208 34 1PX 0.00027 0.00088 -0.00061 0.00072 -0.00048 35 1PY 0.00035 0.00210 -0.00207 0.00247 -0.00124 36 1PZ -0.00078 -0.00021 -0.00243 0.00286 0.00222 37 13 C 1S 0.00081 0.00114 0.00024 -0.00032 -0.00155 38 1PX -0.00122 -0.00228 0.00049 -0.00048 0.00188 39 1PY 0.00033 0.00081 -0.00022 0.00033 -0.00022 40 1PZ -0.00145 -0.00279 0.00058 -0.00065 0.00254 41 14 C 1S -0.00429 -0.00947 0.00002 -0.00100 0.02094 42 1PX 0.00649 0.01377 -0.00060 0.00108 -0.02651 43 1PY 0.00510 0.01317 -0.00139 0.00147 -0.02898 44 1PZ 0.00046 0.00267 -0.00183 0.00258 -0.00493 45 15 C 1S 0.02760 0.05076 0.00748 -0.00938 -0.02064 46 1PX -0.03490 -0.06322 -0.00685 0.01180 0.01920 47 1PY -0.00207 -0.00082 0.00061 0.00217 0.00144 48 1PZ 0.00953 0.01805 0.01061 -0.01522 -0.00106 49 16 C 1S 0.00250 0.00404 0.00222 -0.00197 -0.01315 50 1PX -0.00323 -0.00060 -0.01102 0.01148 0.01917 51 1PY -0.00233 0.00286 -0.01186 0.01404 0.00784 52 1PZ -0.00273 0.00029 -0.01023 0.01225 0.01280 53 17 H 1S 0.00005 -0.00003 0.00042 -0.00051 0.00050 54 18 H 1S -0.00021 -0.00011 -0.00059 0.00071 0.00135 55 19 H 1S -0.00055 -0.00139 0.00027 -0.00034 0.00269 56 20 H 1S -0.00157 -0.00287 -0.00156 0.00175 0.00444 57 21 H 1S 0.00379 0.00695 0.00212 -0.00291 -0.00569 58 22 H 1S -0.00024 -0.00066 0.00046 -0.00056 0.00106 59 23 H 1S 0.00032 0.00088 -0.00032 0.00038 -0.00031 60 24 H 1S 0.00054 0.00174 -0.00141 0.00182 0.00421 61 25 H 1S 0.50784 -0.14310 -0.78924 0.25421 -0.00588 62 26 H 1S 0.00056 0.00177 0.00021 -0.01013 -0.00219 63 27 H 1S -0.00936 0.00578 -0.00558 -0.01344 0.00063 64 28 H 1S 0.00673 0.00168 0.00581 -0.00128 0.02793 65 29 H 1S 0.00295 0.00603 0.00101 -0.00183 0.00274 66 30 H 1S -0.01958 -0.02661 -0.00450 0.00099 0.56777 6 7 8 9 10 6 1PX 0.98657 7 1PY -0.02884 1.03397 8 1PZ 0.00032 0.01929 1.05205 9 3 C 1S 0.27771 0.41251 0.12646 1.09166 10 1PX -0.04900 -0.42317 0.05518 0.00534 0.95158 11 1PY -0.41946 -0.15013 -0.45457 0.01237 -0.00010 12 1PZ 0.08864 -0.45657 0.65526 0.00757 0.02073 13 4 C 1S -0.00133 -0.01299 -0.01059 0.23893 -0.15633 14 1PX 0.00188 -0.00869 -0.01858 0.15764 0.00557 15 1PY 0.02585 0.01051 0.03702 -0.38045 0.21069 16 1PZ -0.00899 0.04507 -0.03996 -0.27121 0.16302 17 5 C 1S 0.01132 -0.01660 0.00197 -0.00404 0.00034 18 1PX -0.01046 -0.02449 0.01281 -0.00915 0.00003 19 1PY -0.01837 -0.00185 0.00691 0.00660 0.01139 20 1PZ 0.00522 -0.00134 -0.00221 0.01116 0.00134 21 6 C 1S 0.00364 -0.00706 -0.00285 -0.02272 0.01083 22 1PX 0.01714 0.00682 0.00552 -0.01144 0.00418 23 1PY -0.00918 0.00582 0.01540 -0.00397 0.00464 24 1PZ -0.01218 0.00832 -0.00132 0.01609 -0.00750 25 7 H 1S -0.01078 0.01759 -0.03399 0.01555 0.01520 26 8 H 1S -0.01545 0.06355 -0.07922 0.00083 0.01248 27 9 H 1S -0.00548 0.00360 -0.00116 0.03863 -0.02044 28 10 H 1S -0.05250 -0.00508 0.02088 0.00786 -0.00545 29 11 C 1S -0.00567 0.01167 -0.00726 -0.00864 -0.01404 30 1PX 0.00729 -0.01763 0.01648 0.00498 0.00600 31 1PY 0.00371 -0.00233 0.00465 0.00030 -0.00461 32 1PZ 0.00238 -0.01339 0.01198 0.00749 0.01818 33 12 C 1S 0.00366 -0.01168 0.01524 -0.00191 -0.00096 34 1PX -0.00264 0.00521 -0.00835 0.00282 0.00124 35 1PY -0.01058 0.01844 -0.02959 0.00296 0.00445 36 1PZ -0.00867 0.02302 -0.03113 -0.00297 -0.00427 37 13 C 1S 0.00178 -0.00290 0.00699 0.00334 0.00133 38 1PX 0.00149 -0.00336 0.00326 -0.00579 -0.00448 39 1PY -0.00112 0.00072 -0.00128 0.00188 0.00242 40 1PZ 0.00239 -0.00298 0.00396 -0.00810 -0.00620 41 14 C 1S 0.02470 0.00322 0.02910 -0.01436 -0.01839 42 1PX -0.02891 0.00040 -0.04530 0.02929 0.03535 43 1PY -0.03733 0.00307 -0.05294 0.01089 0.02641 44 1PZ -0.01492 0.01453 -0.03208 -0.00327 -0.00040 45 15 C 1S -0.01562 -0.00450 0.00050 0.28833 0.46313 46 1PX 0.00599 0.00986 0.00532 -0.44151 -0.55452 47 1PY -0.01118 -0.01273 0.01905 -0.00510 -0.02036 48 1PZ -0.00836 -0.03240 0.00160 0.17603 0.30543 49 16 C 1S -0.00383 -0.00680 0.00825 -0.01145 -0.01178 50 1PX -0.02921 0.08248 -0.11594 0.03212 0.02834 51 1PY -0.04930 0.09685 -0.15445 0.00027 -0.01042 52 1PZ -0.03443 0.08456 -0.12739 0.00270 -0.00002 53 17 H 1S 0.00143 -0.00440 0.00370 0.00356 0.00654 54 18 H 1S -0.00128 0.00528 -0.00612 0.00065 0.00114 55 19 H 1S 0.00364 -0.00181 0.00598 -0.00128 -0.00144 56 20 H 1S -0.00043 0.01274 -0.01039 -0.01543 -0.01879 57 21 H 1S -0.00185 -0.01062 0.00354 0.03597 0.05237 58 22 H 1S 0.00220 -0.00292 0.00592 0.00002 0.00140 59 23 H 1S -0.00210 0.00471 -0.00605 0.00292 0.00376 60 24 H 1S 0.00223 0.00802 -0.01172 0.00539 0.00603 61 25 H 1S 0.00925 -0.01903 0.02209 0.03161 -0.03911 62 26 H 1S 0.00193 0.00562 -0.00697 0.00093 0.00017 63 27 H 1S -0.00208 0.00742 -0.00660 -0.00134 0.00153 64 28 H 1S 0.04363 -0.00600 0.07408 -0.00090 0.00209 65 29 H 1S 0.00259 -0.00214 -0.00124 0.04730 0.06694 66 30 H 1S 0.29263 -0.60527 -0.43236 -0.01341 0.02176 11 12 13 14 15 11 1PY 0.96461 12 1PZ -0.01282 0.97809 13 4 C 1S 0.32492 0.21947 1.08479 14 1PX 0.18906 0.13988 0.01993 1.00864 15 1PY -0.37506 -0.34218 0.03485 0.02194 1.06590 16 1PZ -0.35732 -0.09865 0.02083 0.02526 -0.05041 17 5 C 1S 0.00117 -0.00211 0.20185 -0.43815 -0.01922 18 1PX -0.01179 -0.00769 0.44311 -0.74294 -0.00904 19 1PY 0.00479 0.01145 -0.02551 0.02458 0.08781 20 1PZ 0.01302 0.00257 -0.02870 0.04338 0.00647 21 6 C 1S 0.00627 -0.01821 -0.00332 0.00284 0.00728 22 1PX -0.00044 -0.00724 -0.01179 0.01980 -0.01079 23 1PY -0.03268 0.00197 0.00279 0.01330 0.01683 24 1PZ -0.01588 0.01523 -0.00871 -0.00176 0.00264 25 7 H 1S -0.06434 0.08374 0.00011 -0.00056 0.00247 26 8 H 1S -0.01657 0.03358 0.50264 0.31620 -0.06109 27 9 H 1S 0.04643 0.02289 -0.01055 0.00775 0.00720 28 10 H 1S -0.00069 0.00737 0.03579 -0.06196 -0.00232 29 11 C 1S 0.01058 -0.01896 0.00036 -0.00021 -0.00075 30 1PX -0.00330 0.00412 0.00142 0.00102 -0.00243 31 1PY 0.00436 -0.01151 -0.00021 -0.00033 0.00000 32 1PZ -0.00872 0.01770 0.00019 0.00019 -0.00132 33 12 C 1S 0.00221 -0.00461 -0.00305 -0.00241 -0.00285 34 1PX 0.00043 -0.00258 0.00510 0.00285 0.00020 35 1PY 0.00006 -0.00302 -0.00461 -0.00293 0.00245 36 1PZ -0.00174 0.00202 -0.00604 -0.00476 0.00756 37 13 C 1S 0.00493 -0.01442 0.00043 -0.00013 0.00109 38 1PX -0.00483 0.01635 -0.00171 -0.00162 -0.00348 39 1PY 0.00270 -0.00440 -0.00024 -0.00077 0.00113 40 1PZ -0.00609 0.01928 -0.00332 -0.00132 -0.00337 41 14 C 1S -0.00832 0.00750 -0.02367 -0.01167 -0.01642 42 1PX -0.00079 -0.01497 0.02105 0.00488 0.01440 43 1PY 0.00219 -0.00835 -0.01617 -0.00873 -0.03299 44 1PZ 0.00518 -0.00656 -0.00820 -0.00106 -0.00769 45 15 C 1S 0.02882 -0.15921 -0.01900 -0.01584 0.01107 46 1PX -0.04422 0.23233 0.02026 0.01526 -0.02596 47 1PY 0.11551 -0.03442 -0.00310 0.01001 -0.00375 48 1PZ -0.06451 0.20564 -0.01334 0.00072 0.01192 49 16 C 1S 0.00029 0.01123 0.02062 0.01267 -0.02884 50 1PX 0.01249 -0.02119 -0.03370 -0.01835 0.04973 51 1PY -0.00380 0.00496 0.00718 0.00296 -0.00382 52 1PZ -0.00457 -0.00786 -0.01219 -0.01049 0.02387 53 17 H 1S -0.00498 0.00727 0.00212 0.00135 -0.00383 54 18 H 1S -0.00149 0.00466 -0.00085 0.00253 -0.00137 55 19 H 1S -0.00106 0.00379 0.00073 0.00146 0.00163 56 20 H 1S -0.00119 0.00416 0.00071 0.01773 0.00618 57 21 H 1S -0.00303 0.00333 0.00607 0.00304 0.00314 58 22 H 1S -0.00065 0.00281 -0.00113 -0.00016 -0.00236 59 23 H 1S 0.00020 -0.00003 0.00142 0.00094 0.00119 60 24 H 1S -0.00770 0.00581 -0.00131 -0.00082 0.00266 61 25 H 1S 0.00335 -0.07501 0.00587 -0.00295 -0.00455 62 26 H 1S -0.00573 0.00803 -0.00934 0.01482 -0.00457 63 27 H 1S -0.00643 0.00509 0.00032 0.00801 -0.00489 64 28 H 1S 0.01445 -0.02814 0.50528 0.25275 0.71969 65 29 H 1S -0.00171 -0.00687 -0.00838 -0.00455 0.00921 66 30 H 1S 0.00723 -0.00085 0.04434 0.02350 -0.06478 16 17 18 19 20 16 1PZ 1.11050 17 5 C 1S 0.01984 1.08530 18 1PX 0.03638 -0.02891 0.99659 19 1PY -0.00166 0.03723 -0.02364 1.02618 20 1PZ 0.07288 -0.00402 0.01967 0.01248 1.13761 21 6 C 1S -0.00908 0.20051 -0.14392 -0.40941 0.07569 22 1PX -0.00474 0.16867 -0.01647 -0.27370 0.05286 23 1PY -0.00775 0.39761 -0.26169 -0.61399 0.14744 24 1PZ -0.00457 -0.08977 0.05386 0.15182 0.04973 25 7 H 1S -0.00811 -0.00268 0.00681 0.00186 -0.00078 26 8 H 1S 0.77790 0.00174 -0.00858 -0.00238 -0.00796 27 9 H 1S 0.00223 0.51203 -0.22703 0.51796 0.62601 28 10 H 1S 0.00620 -0.00988 -0.00455 0.00960 -0.00129 29 11 C 1S -0.00022 -0.00076 -0.00127 -0.00019 0.00037 30 1PX 0.00063 0.00021 0.00019 0.00014 -0.00022 31 1PY 0.00192 -0.00018 -0.00043 -0.00020 0.00008 32 1PZ -0.00121 0.00071 0.00155 0.00045 -0.00040 33 12 C 1S -0.00697 0.00032 0.00086 0.00030 0.00013 34 1PX 0.00922 -0.00047 -0.00104 -0.00015 -0.00006 35 1PY -0.00165 0.00111 0.00209 -0.00059 0.00008 36 1PZ -0.00611 0.00076 0.00158 -0.00064 0.00034 37 13 C 1S -0.00318 0.00008 0.00041 -0.00003 0.00004 38 1PX 0.00214 -0.00012 -0.00044 0.00016 0.00009 39 1PY -0.00134 0.00019 0.00052 0.00001 -0.00005 40 1PZ 0.00035 0.00021 0.00011 0.00025 -0.00005 41 14 C 1S 0.01369 0.00455 0.00821 -0.00043 -0.00093 42 1PX -0.01431 -0.00372 -0.00618 0.00104 0.00082 43 1PY 0.00373 0.00513 0.00873 -0.00049 0.00009 44 1PZ 0.00180 0.00256 0.00402 -0.00078 -0.00008 45 15 C 1S 0.01726 0.02000 0.03893 -0.00290 -0.00442 46 1PX -0.02411 -0.02382 -0.04715 0.00251 0.00453 47 1PY -0.00132 0.00072 0.00013 0.00103 0.00168 48 1PZ -0.00278 0.01403 0.02556 0.00264 -0.00370 49 16 C 1S -0.02335 -0.00309 -0.00622 0.00146 0.00125 50 1PX 0.02837 0.00654 0.01222 -0.00343 -0.00065 51 1PY -0.01569 0.00004 -0.00134 -0.00209 0.00197 52 1PZ 0.00471 0.00248 0.00428 -0.00310 0.00036 53 17 H 1S -0.00296 0.00002 -0.00007 0.00022 0.00001 54 18 H 1S 0.00169 -0.00004 -0.00040 -0.00009 -0.00054 55 19 H 1S -0.00040 -0.00031 -0.00066 0.00008 -0.00012 56 20 H 1S -0.00678 0.00036 -0.00102 -0.00231 0.00106 57 21 H 1S -0.00082 0.00002 0.00061 0.00064 -0.00048 58 22 H 1S 0.00253 0.00012 0.00015 0.00001 -0.00013 59 23 H 1S 0.00198 -0.00009 -0.00020 -0.00008 -0.00001 60 24 H 1S 0.00090 0.00059 0.00103 -0.00040 -0.00011 61 25 H 1S 0.00253 0.03443 -0.02575 -0.05435 0.00473 62 26 H 1S 0.00066 0.00270 0.00532 0.00585 -0.00893 63 27 H 1S 0.00462 0.50615 -0.31198 0.26970 -0.73944 64 28 H 1S -0.35332 -0.00877 -0.00464 0.00792 0.00048 65 29 H 1S 0.00761 0.00423 0.00859 -0.00028 -0.00101 66 30 H 1S -0.04496 0.00957 0.00458 -0.00506 0.00187 21 22 23 24 25 21 6 C 1S 1.08552 22 1PX -0.02638 1.10049 23 1PY -0.01058 -0.02222 0.99742 24 1PZ 0.03772 0.04456 -0.03360 1.06486 25 7 H 1S 0.00199 0.00585 0.00403 0.00945 0.86042 26 8 H 1S -0.00149 0.00133 -0.00470 -0.00472 -0.01159 27 9 H 1S -0.00916 -0.00547 -0.00471 0.00701 0.00266 28 10 H 1S 0.51251 -0.84134 0.03466 0.04680 -0.01400 29 11 C 1S -0.00051 -0.00038 0.00018 0.00018 -0.00172 30 1PX 0.00022 0.00028 -0.00018 0.00027 0.00310 31 1PY -0.00003 0.00010 0.00001 0.00022 0.00035 32 1PZ -0.00002 -0.00017 0.00011 -0.00019 0.00311 33 12 C 1S -0.00051 -0.00041 0.00025 0.00032 0.00259 34 1PX 0.00036 0.00029 -0.00036 -0.00006 -0.00159 35 1PY 0.00068 0.00023 -0.00073 -0.00096 -0.00542 36 1PZ 0.00073 0.00033 -0.00019 -0.00101 -0.00539 37 13 C 1S -0.00008 -0.00005 0.00051 0.00032 0.00089 38 1PX -0.00034 -0.00018 -0.00050 0.00005 0.00096 39 1PY 0.00014 0.00001 0.00009 -0.00006 -0.00051 40 1PZ -0.00036 -0.00021 -0.00044 0.00012 0.00126 41 14 C 1S -0.00276 -0.00180 -0.00128 0.00174 0.00575 42 1PX 0.00353 0.00196 0.00062 -0.00261 -0.00828 43 1PY 0.00007 -0.00103 -0.00543 -0.00195 -0.01014 44 1PZ 0.00013 -0.00022 -0.00208 -0.00082 -0.00572 45 15 C 1S 0.00413 0.00043 0.00124 -0.00225 -0.00369 46 1PX -0.00655 -0.00115 -0.00228 0.00375 0.00416 47 1PY -0.00056 -0.00036 -0.00020 0.00042 0.00117 48 1PZ 0.00398 0.00032 -0.00033 -0.00315 0.00399 49 16 C 1S -0.00154 -0.00100 -0.00105 0.00109 0.00111 50 1PX 0.00482 0.00271 -0.00060 -0.00450 -0.01967 51 1PY 0.00308 0.00143 -0.00451 -0.00432 -0.02646 52 1PZ 0.00357 0.00189 -0.00229 -0.00388 -0.02171 53 17 H 1S -0.00007 -0.00008 -0.00022 0.00002 0.00072 54 18 H 1S 0.00003 0.00020 -0.00022 -0.00010 -0.00113 55 19 H 1S -0.00006 0.00006 0.00040 0.00019 0.00122 56 20 H 1S 0.00023 0.00094 0.00043 -0.00010 -0.00183 57 21 H 1S 0.00108 0.00039 0.00064 -0.00066 0.00077 58 22 H 1S -0.00036 -0.00023 -0.00011 0.00018 0.00110 59 23 H 1S 0.00021 0.00011 -0.00001 -0.00015 -0.00117 60 24 H 1S 0.00055 0.00058 -0.00037 -0.00062 -0.00300 61 25 H 1S -0.00944 -0.00659 -0.00049 0.00785 0.02228 62 26 H 1S 0.50671 0.32943 -0.28156 0.72711 0.06154 63 27 H 1S 0.00272 0.00421 -0.01032 0.00277 0.01108 64 28 H 1S 0.03358 0.02435 0.05533 -0.00335 0.01083 65 29 H 1S 0.00126 0.00031 0.00034 -0.00100 -0.00009 66 30 H 1S 0.03314 0.01840 -0.03881 -0.04474 0.00952 26 27 28 29 30 26 8 H 1S 0.85804 27 9 H 1S -0.01455 0.87816 28 10 H 1S 0.00215 -0.00402 0.87777 29 11 C 1S 0.00212 0.00034 0.00008 1.08790 30 1PX -0.00071 -0.00008 -0.00019 -0.00181 1.12388 31 1PY 0.00182 -0.00014 -0.00017 -0.05304 -0.01850 32 1PZ -0.00262 -0.00016 0.00030 0.02893 -0.05351 33 12 C 1S 0.00040 0.00047 0.00029 0.18683 0.13165 34 1PX -0.00357 -0.00044 -0.00015 -0.11747 -0.00885 35 1PY 0.00137 -0.00016 0.00006 -0.30591 -0.17137 36 1PZ -0.00132 -0.00008 -0.00021 -0.27579 -0.15139 37 13 C 1S 0.00170 0.00007 0.00012 -0.00014 -0.00353 38 1PX -0.00435 0.00009 -0.00006 0.00257 -0.00417 39 1PY 0.00089 -0.00005 0.00006 0.01372 0.01778 40 1PZ -0.00082 0.00015 -0.00004 0.01047 -0.00804 41 14 C 1S 0.00052 -0.00109 0.00097 0.00285 -0.01733 42 1PX -0.00284 0.00114 -0.00071 -0.02421 0.00749 43 1PY -0.00408 0.00100 0.00180 -0.01200 0.02069 44 1PZ 0.00262 0.00022 0.00041 -0.02885 0.00281 45 15 C 1S 0.00497 -0.00753 0.00592 -0.00514 0.01501 46 1PX -0.00772 0.00995 -0.00707 0.00348 -0.00720 47 1PY 0.00426 0.00090 0.00003 0.00711 -0.00345 48 1PZ -0.01946 -0.00399 0.00334 0.01373 -0.06465 49 16 C 1S -0.00088 0.00442 0.00047 0.23334 -0.08969 50 1PX -0.00193 -0.00621 -0.00106 0.00481 0.12262 51 1PY -0.00408 0.00265 -0.00110 -0.25527 0.12008 52 1PZ -0.00287 -0.00179 -0.00120 0.33490 -0.05577 53 17 H 1S -0.00059 0.00048 0.00009 0.51943 0.60566 54 18 H 1S 0.01620 -0.00009 -0.00013 -0.00436 0.00397 55 19 H 1S 0.00329 -0.00005 -0.00015 0.03573 0.01803 56 20 H 1S 0.00567 0.00056 -0.00059 -0.00423 0.00595 57 21 H 1S 0.00064 -0.00055 0.00042 0.00751 -0.00667 58 22 H 1S 0.00044 -0.00013 0.00011 0.00156 -0.00129 59 23 H 1S -0.00057 -0.00016 -0.00002 -0.00733 -0.00436 60 24 H 1S 0.00033 -0.00034 -0.00008 0.51376 -0.70526 61 25 H 1S 0.01040 -0.01195 0.00438 0.00161 -0.00289 62 26 H 1S 0.01044 -0.00606 0.01554 -0.00020 0.00014 63 27 H 1S 0.06114 0.01573 -0.00621 -0.00017 0.00033 64 28 H 1S 0.02238 0.00480 -0.01109 -0.00132 0.00041 65 29 H 1S -0.00101 -0.00239 0.00097 -0.01159 -0.00354 66 30 H 1S -0.00370 0.00855 -0.01069 -0.00139 -0.00096 31 32 33 34 35 31 1PY 1.02631 32 1PZ -0.01138 0.98920 33 12 C 1S 0.33376 0.24205 1.10093 34 1PX -0.16897 -0.12714 0.00186 1.12188 35 1PY -0.37828 -0.34885 -0.00847 -0.04569 0.98068 36 1PZ -0.39052 -0.22618 0.03430 -0.01748 -0.00035 37 13 C 1S -0.00965 0.00464 0.20762 0.08198 0.35662 38 1PX 0.00714 -0.00547 -0.13949 0.02866 -0.18098 39 1PY 0.03484 0.01878 -0.38736 -0.15016 -0.51308 40 1PZ -0.00544 0.00194 0.15884 0.09000 0.29058 41 14 C 1S -0.00965 -0.03765 -0.00044 0.01262 -0.00550 42 1PX -0.02150 0.02310 0.00153 0.00887 -0.01363 43 1PY 0.00264 0.04764 0.01001 0.00093 0.01055 44 1PZ -0.02900 0.01601 -0.00464 0.00425 -0.03414 45 15 C 1S -0.00213 0.00832 -0.01698 -0.00751 -0.01595 46 1PX -0.00439 -0.00626 -0.03063 0.00538 0.01813 47 1PY 0.00621 -0.01415 -0.00517 -0.00863 -0.03602 48 1PZ 0.01803 -0.06071 -0.05708 0.02269 0.09087 49 16 C 1S 0.19922 -0.44996 -0.00011 0.00311 0.00212 50 1PX 0.03387 0.03928 -0.00836 -0.00160 -0.00923 51 1PY -0.08627 0.49348 -0.01396 -0.00806 -0.00377 52 1PZ 0.26878 -0.42530 0.00105 -0.00159 0.00128 53 17 H 1S -0.57874 -0.04495 -0.00933 -0.00378 0.01395 54 18 H 1S -0.00572 -0.00113 0.50773 -0.64351 0.15684 55 19 H 1S 0.04933 0.02859 -0.01480 0.00495 0.00464 56 20 H 1S -0.00160 0.01280 0.01447 0.00529 0.01980 57 21 H 1S 0.00498 -0.01066 0.01656 0.00893 0.04250 58 22 H 1S 0.00202 -0.00424 -0.00102 -0.00842 -0.00178 59 23 H 1S -0.00933 0.00141 0.51422 0.68580 -0.24859 60 24 H 1S -0.31455 0.32561 -0.00926 0.00544 -0.00424 61 25 H 1S -0.00002 -0.00313 -0.00245 0.00124 0.00405 62 26 H 1S 0.00000 0.00029 0.00003 -0.00006 -0.00049 63 27 H 1S 0.00012 0.00016 -0.00055 0.00091 -0.00066 64 28 H 1S -0.00114 0.00145 -0.00016 -0.00101 0.00051 65 29 H 1S -0.00813 0.02905 0.00260 -0.00354 -0.00715 66 30 H 1S 0.00026 -0.00288 0.00072 -0.00039 -0.00150 36 37 38 39 40 36 1PZ 1.04687 37 13 C 1S -0.24807 1.09989 38 1PX 0.14091 0.02551 1.07592 39 1PY 0.36751 0.01968 -0.01143 1.02904 40 1PZ -0.07554 0.01005 -0.05330 0.06298 1.04083 41 14 C 1S 0.01251 0.19040 -0.27531 0.09936 -0.32137 42 1PX 0.01082 0.24470 -0.23008 0.12392 -0.34721 43 1PY -0.01585 -0.13745 0.15614 0.01126 0.17757 44 1PZ 0.01111 0.33045 -0.37977 0.14620 -0.39295 45 15 C 1S 0.00750 -0.00136 0.00440 0.00092 0.00676 46 1PX 0.04008 -0.00222 -0.00717 -0.00793 -0.00250 47 1PY 0.00330 0.01022 0.00414 0.00457 0.00611 48 1PZ 0.08842 -0.01717 -0.02771 -0.00517 -0.01778 49 16 C 1S 0.00189 -0.01773 -0.00002 0.01477 -0.01176 50 1PX -0.02212 -0.02931 0.04219 -0.01854 0.04262 51 1PY -0.03109 -0.02672 0.05127 -0.03950 0.06072 52 1PZ -0.02524 -0.04192 0.05845 0.00414 0.03541 53 17 H 1S 0.01786 0.01211 -0.00983 -0.02150 0.00825 54 18 H 1S 0.52756 -0.00109 0.00815 0.00241 -0.00580 55 19 H 1S 0.01758 0.51274 -0.02518 0.60322 0.58939 56 20 H 1S -0.01926 -0.00941 0.01974 -0.00426 0.00759 57 21 H 1S -0.00891 -0.00846 0.00129 0.00824 0.00515 58 22 H 1S 0.00720 0.50773 0.78086 -0.08129 -0.31913 59 23 H 1S 0.42180 -0.01584 0.01566 0.00611 0.01185 60 24 H 1S 0.00691 0.01882 -0.00206 -0.03879 0.02304 61 25 H 1S 0.00485 -0.00069 -0.00066 0.00026 -0.00073 62 26 H 1S -0.00047 0.00001 0.00011 -0.00006 0.00007 63 27 H 1S -0.00129 -0.00032 0.00030 -0.00023 0.00012 64 28 H 1S 0.00142 -0.00120 0.00173 -0.00208 0.00097 65 29 H 1S -0.00455 -0.00063 -0.00136 -0.00883 0.00000 66 30 H 1S -0.00090 -0.00029 0.00095 -0.00052 0.00105 41 42 43 44 45 41 14 C 1S 1.09267 42 1PX 0.00740 1.06150 43 1PY 0.05039 -0.03543 1.04639 44 1PZ -0.01428 -0.07596 0.01312 1.05931 45 15 C 1S 0.23610 -0.31087 -0.37701 -0.09613 1.10285 46 1PX 0.20687 -0.14259 -0.28808 -0.04951 -0.02620 47 1PY 0.35827 -0.42371 -0.43702 -0.13506 0.01677 48 1PZ -0.01129 0.04649 0.04093 0.18400 -0.03792 49 16 C 1S -0.01420 0.00305 0.01357 0.02093 0.30999 50 1PX 0.00694 -0.00740 -0.05084 -0.03894 -0.34967 51 1PY -0.00012 0.01376 -0.02107 -0.03006 0.35916 52 1PZ 0.01667 -0.00530 -0.03146 -0.03554 -0.01501 53 17 H 1S -0.00312 0.00636 0.00707 0.00624 0.04086 54 18 H 1S 0.00157 -0.00207 -0.00378 -0.00139 0.00337 55 19 H 1S -0.00820 0.00058 0.00724 -0.00812 0.02605 56 20 H 1S 0.51577 -0.43658 0.67749 0.22438 -0.00120 57 21 H 1S 0.51191 0.49019 0.16078 -0.66000 -0.00186 58 22 H 1S -0.00559 -0.00606 0.00736 -0.00139 0.01667 59 23 H 1S 0.03683 0.03043 -0.02454 0.04509 0.00641 60 24 H 1S 0.00578 -0.00293 -0.00905 -0.00392 -0.01114 61 25 H 1S -0.00089 0.00193 0.00232 0.00326 -0.00478 62 26 H 1S 0.00003 -0.00024 -0.00126 -0.00066 -0.00072 63 27 H 1S 0.00076 -0.00111 0.00009 -0.00021 0.00085 64 28 H 1S -0.00239 -0.01155 0.00023 0.00098 -0.01206 65 29 H 1S -0.01050 0.01313 0.00751 0.00674 -0.01752 66 30 H 1S 0.00493 -0.00602 -0.00679 -0.00130 -0.01528 46 47 48 49 50 46 1PX 0.95028 47 1PY -0.02460 0.97209 48 1PZ 0.00432 -0.04839 0.98849 49 16 C 1S 0.23189 -0.41288 -0.14052 1.12151 50 1PX 0.01154 0.37161 0.52046 0.01509 1.05682 51 1PY 0.44516 -0.38386 0.36619 -0.04910 0.04479 52 1PZ 0.14661 -0.04020 0.56617 -0.06639 -0.03841 53 17 H 1S 0.02005 -0.04527 -0.01910 -0.00854 0.01832 54 18 H 1S 0.00680 -0.00109 0.02377 0.01438 -0.00616 55 19 H 1S 0.01666 0.02691 -0.01405 0.00693 0.01800 56 20 H 1S 0.00276 -0.00686 0.04022 0.04250 -0.03838 57 21 H 1S -0.00285 -0.00524 -0.03580 -0.01383 0.04508 58 22 H 1S 0.00382 0.02117 -0.01250 0.00107 0.01240 59 23 H 1S 0.01190 -0.00265 0.03053 0.02739 -0.01161 60 24 H 1S 0.01336 0.00233 0.06003 0.00683 -0.01103 61 25 H 1S 0.00533 -0.00210 -0.00905 -0.00222 0.01788 62 26 H 1S 0.00081 -0.00004 0.00030 0.00009 -0.00152 63 27 H 1S -0.00119 0.00003 0.00062 -0.00026 -0.00106 64 28 H 1S 0.01435 -0.00190 0.00730 0.00397 -0.00218 65 29 H 1S 0.00259 0.01822 0.01447 0.57092 0.63195 66 30 H 1S 0.01784 -0.00456 -0.00607 0.00844 -0.01920 51 52 53 54 55 51 1PY 1.04608 52 1PZ 0.02039 0.98869 53 17 H 1S 0.01903 0.01325 0.87180 54 18 H 1S -0.02297 0.00344 0.04407 0.86933 55 19 H 1S 0.01714 0.01589 -0.00477 -0.01382 0.87746 56 20 H 1S 0.02696 -0.01764 0.00709 0.00134 -0.01816 57 21 H 1S 0.04053 0.04072 -0.00129 0.00251 0.02911 58 22 H 1S 0.01330 0.01394 0.00227 0.05810 0.01378 59 23 H 1S -0.02747 0.02065 -0.01770 0.01304 0.00762 60 24 H 1S -0.00917 -0.02150 0.01424 -0.02063 -0.00378 61 25 H 1S 0.02102 0.01830 -0.00089 0.00109 -0.00049 62 26 H 1S -0.00194 -0.00165 0.00001 0.00048 0.00012 63 27 H 1S -0.00224 -0.00182 -0.00002 0.00030 0.00005 64 28 H 1S 0.00692 0.00233 0.00086 0.00013 0.00086 65 29 H 1S 0.00077 -0.49120 -0.01672 0.00448 0.00561 66 30 H 1S -0.01140 -0.00756 0.00112 0.00023 0.00050 56 57 58 59 60 56 20 H 1S 0.86296 57 21 H 1S 0.02045 0.85714 58 22 H 1S 0.04224 -0.02188 0.87276 59 23 H 1S -0.00525 -0.00311 -0.01356 0.87736 60 24 H 1S -0.00109 0.00771 0.00186 0.02654 0.85692 61 25 H 1S 0.00253 -0.00239 -0.00076 0.00093 0.00366 62 26 H 1S -0.00016 0.00021 0.00008 -0.00008 0.00043 63 27 H 1S -0.00040 0.00039 0.00033 0.00016 -0.00010 64 28 H 1S 0.05831 0.00064 0.00101 -0.00039 0.00061 65 29 H 1S 0.01085 0.01109 0.00559 -0.00081 0.06290 66 30 H 1S 0.00004 -0.00139 0.00048 -0.00025 0.00917 61 62 63 64 65 61 25 H 1S 0.86782 62 26 H 1S -0.01226 0.86772 63 27 H 1S 0.00620 0.06402 0.86679 64 28 H 1S -0.00058 0.00579 -0.01305 0.86327 65 29 H 1S -0.00077 -0.00011 0.00023 -0.00145 0.86144 66 30 H 1S -0.00934 0.00268 -0.00035 -0.00747 0.00111 66 66 30 H 1S 0.85445 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.08079 2 1PX 0.00000 1.02066 3 1PY 0.00000 0.00000 1.08089 4 1PZ 0.00000 0.00000 0.00000 1.06963 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.11406 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 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 6 7 8 9 10 6 1PX 0.98657 7 1PY 0.00000 1.03397 8 1PZ 0.00000 0.00000 1.05205 9 3 C 1S 0.00000 0.00000 0.00000 1.09166 10 1PX 0.00000 0.00000 0.00000 0.00000 0.95158 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 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 11 12 13 14 15 11 1PY 0.96461 12 1PZ 0.00000 0.97809 13 4 C 1S 0.00000 0.00000 1.08479 14 1PX 0.00000 0.00000 0.00000 1.00864 15 1PY 0.00000 0.00000 0.00000 0.00000 1.06590 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 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 16 17 18 19 20 16 1PZ 1.11050 17 5 C 1S 0.00000 1.08530 18 1PX 0.00000 0.00000 0.99659 19 1PY 0.00000 0.00000 0.00000 1.02618 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.13761 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 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 21 22 23 24 25 21 6 C 1S 1.08552 22 1PX 0.00000 1.10049 23 1PY 0.00000 0.00000 0.99742 24 1PZ 0.00000 0.00000 0.00000 1.06486 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.86042 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 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 26 27 28 29 30 26 8 H 1S 0.85804 27 9 H 1S 0.00000 0.87816 28 10 H 1S 0.00000 0.00000 0.87777 29 11 C 1S 0.00000 0.00000 0.00000 1.08790 30 1PX 0.00000 0.00000 0.00000 0.00000 1.12388 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 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 31 32 33 34 35 31 1PY 1.02631 32 1PZ 0.00000 0.98920 33 12 C 1S 0.00000 0.00000 1.10093 34 1PX 0.00000 0.00000 0.00000 1.12188 35 1PY 0.00000 0.00000 0.00000 0.00000 0.98068 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 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 36 37 38 39 40 36 1PZ 1.04687 37 13 C 1S 0.00000 1.09989 38 1PX 0.00000 0.00000 1.07592 39 1PY 0.00000 0.00000 0.00000 1.02904 40 1PZ 0.00000 0.00000 0.00000 0.00000 1.04083 41 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 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 41 42 43 44 45 41 14 C 1S 1.09267 42 1PX 0.00000 1.06150 43 1PY 0.00000 0.00000 1.04639 44 1PZ 0.00000 0.00000 0.00000 1.05931 45 15 C 1S 0.00000 0.00000 0.00000 0.00000 1.10285 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 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 46 47 48 49 50 46 1PX 0.95028 47 1PY 0.00000 0.97209 48 1PZ 0.00000 0.00000 0.98849 49 16 C 1S 0.00000 0.00000 0.00000 1.12151 50 1PX 0.00000 0.00000 0.00000 0.00000 1.05682 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 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 51 52 53 54 55 51 1PY 1.04608 52 1PZ 0.00000 0.98869 53 17 H 1S 0.00000 0.00000 0.87180 54 18 H 1S 0.00000 0.00000 0.00000 0.86933 55 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.87746 56 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 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 56 57 58 59 60 56 20 H 1S 0.86296 57 21 H 1S 0.00000 0.85714 58 22 H 1S 0.00000 0.00000 0.87276 59 23 H 1S 0.00000 0.00000 0.00000 0.87736 60 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.85692 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 0.86782 62 26 H 1S 0.00000 0.86772 63 27 H 1S 0.00000 0.00000 0.86679 64 28 H 1S 0.00000 0.00000 0.00000 0.86327 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.86144 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 66 30 H 1S 0.85445 Gross orbital populations: 1 1 1 C 1S 1.08079 2 1PX 1.02066 3 1PY 1.08089 4 1PZ 1.06963 5 2 C 1S 1.11406 6 1PX 0.98657 7 1PY 1.03397 8 1PZ 1.05205 9 3 C 1S 1.09166 10 1PX 0.95158 11 1PY 0.96461 12 1PZ 0.97809 13 4 C 1S 1.08479 14 1PX 1.00864 15 1PY 1.06590 16 1PZ 1.11050 17 5 C 1S 1.08530 18 1PX 0.99659 19 1PY 1.02618 20 1PZ 1.13761 21 6 C 1S 1.08552 22 1PX 1.10049 23 1PY 0.99742 24 1PZ 1.06486 25 7 H 1S 0.86042 26 8 H 1S 0.85804 27 9 H 1S 0.87816 28 10 H 1S 0.87777 29 11 C 1S 1.08790 30 1PX 1.12388 31 1PY 1.02631 32 1PZ 0.98920 33 12 C 1S 1.10093 34 1PX 1.12188 35 1PY 0.98068 36 1PZ 1.04687 37 13 C 1S 1.09989 38 1PX 1.07592 39 1PY 1.02904 40 1PZ 1.04083 41 14 C 1S 1.09267 42 1PX 1.06150 43 1PY 1.04639 44 1PZ 1.05931 45 15 C 1S 1.10285 46 1PX 0.95028 47 1PY 0.97209 48 1PZ 0.98849 49 16 C 1S 1.12151 50 1PX 1.05682 51 1PY 1.04608 52 1PZ 0.98869 53 17 H 1S 0.87180 54 18 H 1S 0.86933 55 19 H 1S 0.87746 56 20 H 1S 0.86296 57 21 H 1S 0.85714 58 22 H 1S 0.87276 59 23 H 1S 0.87736 60 24 H 1S 0.85692 61 25 H 1S 0.86782 62 26 H 1S 0.86772 63 27 H 1S 0.86679 64 28 H 1S 0.86327 65 29 H 1S 0.86144 66 30 H 1S 0.85445 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.251976 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.186653 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.985935 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.269830 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.245666 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.248281 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 0.860421 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858044 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.878162 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.877770 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.227299 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.250365 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.245683 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.259875 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.013710 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.213109 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.871797 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.869328 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.877461 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.862963 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.857137 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.872765 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.877364 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856918 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.867821 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.867718 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.866794 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.863268 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.861440 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854449 Mulliken charges: 1 1 C -0.251976 2 C -0.186653 3 C 0.014065 4 C -0.269830 5 C -0.245666 6 C -0.248281 7 H 0.139579 8 H 0.141956 9 H 0.121838 10 H 0.122230 11 C -0.227299 12 C -0.250365 13 C -0.245683 14 C -0.259875 15 C -0.013710 16 C -0.213109 17 H 0.128203 18 H 0.130672 19 H 0.122539 20 H 0.137037 21 H 0.142863 22 H 0.127235 23 H 0.122636 24 H 0.143082 25 H 0.132179 26 H 0.132282 27 H 0.133206 28 H 0.136732 29 H 0.138560 30 H 0.145551 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.019783 2 C -0.041101 3 C 0.014065 4 C 0.008858 5 C 0.009378 6 C 0.006231 11 C 0.043985 12 C 0.002944 13 C 0.004091 14 C 0.020025 15 C -0.013710 16 C -0.074549 APT charges: 1 1 C -0.251976 2 C -0.186653 3 C 0.014065 4 C -0.269830 5 C -0.245666 6 C -0.248281 7 H 0.139579 8 H 0.141956 9 H 0.121838 10 H 0.122230 11 C -0.227299 12 C -0.250365 13 C -0.245683 14 C -0.259875 15 C -0.013710 16 C -0.213109 17 H 0.128203 18 H 0.130672 19 H 0.122539 20 H 0.137037 21 H 0.142863 22 H 0.127235 23 H 0.122636 24 H 0.143082 25 H 0.132179 26 H 0.132282 27 H 0.133206 28 H 0.136732 29 H 0.138560 30 H 0.145551 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.019783 2 C -0.041101 3 C 0.014065 4 C 0.008858 5 C 0.009378 6 C 0.006231 11 C 0.043985 12 C 0.002944 13 C 0.004091 14 C 0.020025 15 C -0.013710 16 C -0.074549 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2914 Y= 0.6619 Z= 1.1848 Tot= 1.3881 N-N= 4.131578465549D+02 E-N=-7.424924363578D+02 KE=-4.349035106648D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.096570 -1.161533 2 O -1.066180 -1.131143 3 O -0.966870 -1.029374 4 O -0.958477 -1.017591 5 O -0.934410 -0.999520 6 O -0.901188 -0.959225 7 O -0.804000 -0.855845 8 O -0.781642 -0.832467 9 O -0.757510 -0.813230 10 O -0.732967 -0.789991 11 O -0.666306 -0.721172 12 O -0.631686 -0.680791 13 O -0.594302 -0.633494 14 O -0.577187 -0.625190 15 O -0.553247 -0.580148 16 O -0.548535 -0.596551 17 O -0.537875 -0.580159 18 O -0.527631 -0.573564 19 O -0.507878 -0.546068 20 O -0.496863 -0.517152 21 O -0.477746 -0.526506 22 O -0.477089 -0.515533 23 O -0.468535 -0.483755 24 O -0.462699 -0.501893 25 O -0.445107 -0.508434 26 O -0.435711 -0.472851 27 O -0.426468 -0.455667 28 O -0.415968 -0.482826 29 O -0.409992 -0.470450 30 O -0.405936 -0.446080 31 O -0.395823 -0.448420 32 O -0.354077 -0.425738 33 O -0.282946 -0.362812 34 V 0.007712 -0.330748 35 V 0.076094 -0.290248 36 V 0.141911 -0.229169 37 V 0.145411 -0.234306 38 V 0.149520 -0.223352 39 V 0.154152 -0.215229 40 V 0.155696 -0.213658 41 V 0.168283 -0.224220 42 V 0.172567 -0.228501 43 V 0.178348 -0.230889 44 V 0.182608 -0.237352 45 V 0.188438 -0.217431 46 V 0.197529 -0.234341 47 V 0.204340 -0.260567 48 V 0.206897 -0.270708 49 V 0.211843 -0.255776 50 V 0.214443 -0.263315 51 V 0.218285 -0.253918 52 V 0.223946 -0.252084 53 V 0.225479 -0.249583 54 V 0.227542 -0.250515 55 V 0.230471 -0.238513 56 V 0.232032 -0.267985 57 V 0.234446 -0.235718 58 V 0.237026 -0.267256 59 V 0.239810 -0.259284 60 V 0.240570 -0.276964 61 V 0.240974 -0.272812 62 V 0.241693 -0.261238 63 V 0.244525 -0.254356 64 V 0.245782 -0.259633 65 V 0.250317 -0.250402 66 V 0.252477 -0.245675 Total kinetic energy from orbitals=-4.349035106648D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 75.620 0.145 71.988 -0.333 5.534 47.367 This type of calculation cannot be archived. THE CHYMISTS ARE A STRANGE CLASS OF MORTALS IMPELLED BY AN ALMOST INSANE IMPULSE TO SEEK THEIR PLEASURE AMONG SMOKE AND VAPOR, SOOT AND FLAME, POISONS AND POVERTY; YET AMONG ALL THESE EVILS I SEEM TO LIVE SO SWEETLY, THAT I MAY DIE IF I WOULD CHANGE PLACES WITH THE PERSIAN KING. -- JOHANN JOACHIM BECHER, 1635-1682 ACTA LABORATORII CHYMICA MONACENSIS, 1669 Job cpu time: 0 days 0 hours 7 minutes 16.0 seconds. File lengths (MBytes): RWF= 58 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 09 13:12:18 2018.