Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9176. 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 13-Dec-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_PM6_EXO_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 -0.62824 0.70061 -0.99605 O -1.69747 1.165 -0.19858 C -2.36135 -0.00016 0.35911 C -0.62822 -0.70025 -0.99637 H -0.36813 1.41681 -1.75214 H -2.21835 -0.00034 1.44732 H -3.40332 -0.00019 0.01223 H -0.36799 -1.41625 -1.75258 O -1.69728 -1.16505 -0.19896 C 1.09392 1.35484 0.10138 C 2.02336 0.70356 -0.70234 C 2.02358 -0.70277 -0.70275 C 1.09443 -1.3548 0.10065 C 0.70334 -0.7709 1.43423 C 0.70296 0.77006 1.43463 H 0.93451 2.42873 0.00891 H 2.61798 1.24898 -1.42823 H 2.6183 -1.24756 -1.42903 H 0.93515 -2.42863 0.00743 H -0.28794 -1.16108 1.741 H 1.42147 1.14182 2.19484 H -0.28855 1.15961 1.74145 H 1.42217 -1.14269 2.19414 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Never DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.628242 0.700612 -0.996052 2 8 0 -1.697467 1.164999 -0.198577 3 6 0 -2.361353 -0.000164 0.359110 4 6 0 -0.628223 -0.700252 -0.996366 5 1 0 -0.368133 1.416811 -1.752140 6 1 0 -2.218347 -0.000339 1.447322 7 1 0 -3.403319 -0.000190 0.012230 8 1 0 -0.367989 -1.416247 -1.752577 9 8 0 -1.697279 -1.165048 -0.198959 10 6 0 1.093923 1.354841 0.101380 11 6 0 2.023363 0.703563 -0.702338 12 6 0 2.023575 -0.702766 -0.702752 13 6 0 1.094431 -1.354797 0.100647 14 6 0 0.703340 -0.770901 1.434232 15 6 0 0.702961 0.770062 1.434629 16 1 0 0.934512 2.428730 0.008908 17 1 0 2.617983 1.248984 -1.428229 18 1 0 2.618304 -1.247564 -1.429028 19 1 0 0.935147 -2.428625 0.007426 20 1 0 -0.287937 -1.161082 1.741004 21 1 0 1.421474 1.141821 2.194836 22 1 0 -0.288552 1.159607 1.741453 23 1 0 1.422165 -1.142693 2.194135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.412396 0.000000 3 C 2.308945 1.452365 0.000000 4 C 1.400864 2.293232 2.308934 0.000000 5 H 1.073437 2.060120 3.230808 2.262918 0.000000 6 H 2.998307 2.082862 1.097568 2.998330 3.958303 7 H 3.034602 2.076544 1.098189 3.034553 3.785928 8 H 2.262997 3.293214 3.230791 1.073418 2.833058 9 O 2.293226 2.330047 1.452374 1.412365 3.293174 10 C 2.144347 2.813871 3.720403 2.897282 2.361564 11 C 2.667824 3.783024 4.565921 3.014640 2.707408 12 C 3.014569 4.193911 4.566048 2.668005 3.363642 13 C 2.897422 3.772745 3.720790 2.144622 3.640566 14 C 3.137633 3.489649 3.338003 2.772338 4.010873 15 C 2.772208 2.930084 3.337665 3.137453 3.423598 16 H 2.537427 2.927009 4.109123 3.639127 2.412914 17 H 3.320462 4.488007 5.435875 3.811021 3.008317 18 H 3.810895 5.095130 5.436031 3.320645 4.015234 19 H 3.639131 4.459510 4.109503 2.537518 4.425154 20 H 3.327640 3.340569 2.748894 2.796668 4.342121 21 H 3.818084 3.931508 4.357040 4.216428 4.342457 22 H 2.796426 2.397663 2.748171 3.327177 3.503952 23 H 4.216543 4.558796 4.357488 3.818264 5.032824 6 7 8 9 10 6 H 0.000000 7 H 1.861088 0.000000 8 H 3.958279 3.785893 0.000000 9 O 2.082859 2.076552 2.060059 0.000000 10 C 3.823507 4.697791 3.640504 3.772380 0.000000 11 C 4.807143 5.518583 3.363802 4.193838 1.390678 12 C 4.807299 5.518695 2.707539 3.783156 2.396795 13 C 3.823949 4.698141 2.361543 2.814145 2.709638 14 C 3.021621 4.413698 3.423444 2.930126 2.539257 15 C 3.021212 4.413394 4.010631 3.489185 1.507438 16 H 4.232013 4.971563 4.425289 4.459235 1.089587 17 H 5.763652 6.315967 4.015556 5.095110 2.161867 18 H 5.763866 6.316099 3.008502 4.488222 3.382070 19 H 4.232540 4.971882 2.412609 2.927266 3.787961 20 H 2.271576 3.747257 3.503802 2.397857 3.305718 21 H 3.887365 5.417249 5.032689 4.558346 2.129607 22 H 2.270704 3.746614 4.341610 3.339720 2.153879 23 H 3.887934 5.417686 4.342352 3.931708 3.274911 11 12 13 14 15 11 C 0.000000 12 C 1.406329 0.000000 13 C 2.396778 1.390648 0.000000 14 C 2.912291 2.512840 1.507427 0.000000 15 C 2.512869 2.912326 2.539248 1.540963 0.000000 16 H 2.160479 3.390986 3.788016 3.510360 2.199426 17 H 1.085345 2.165402 3.382063 3.992427 3.477446 18 H 2.165394 1.085350 2.161850 3.477435 3.992479 19 H 3.390956 2.160467 1.089572 2.199445 3.510330 20 H 3.845638 3.394862 2.153889 1.108594 2.192045 21 H 2.991314 3.487269 3.275009 2.180078 1.110126 22 H 3.394855 3.845582 3.305619 2.192053 1.108596 23 H 3.487070 2.991184 2.129575 1.110131 2.180077 16 17 18 19 20 16 H 0.000000 17 H 2.508234 0.000000 18 H 4.291614 2.496548 0.000000 19 H 4.857355 4.291602 2.508251 0.000000 20 H 4.169087 4.929181 4.301490 2.471415 0.000000 21 H 2.582934 3.817030 4.502661 4.215372 2.903689 22 H 2.471492 4.301490 4.929121 4.168896 2.320689 23 H 4.215221 4.502402 3.816943 2.583119 1.769213 21 22 23 21 H 0.000000 22 H 1.769198 0.000000 23 H 2.284514 2.903801 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9000422 1.0977889 1.0231683 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.187205325176 1.323964805413 -1.882265494113 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 O2 Shell 2 SP 6 bf 5 - 8 -3.207747749611 2.201529055086 -0.375256146290 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -4.462310473068 -0.000309915086 0.678619551581 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.187169420380 -1.323284504005 -1.882858868119 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 -0.695670550478 2.677384772060 -3.311064746474 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 -4.192068297708 -0.000640617159 2.735042206100 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 19 - 19 -6.431340852846 -0.000359047965 0.023111350605 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 -0.695398429914 -2.676318966521 -3.311890556794 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 O9 Shell 9 SP 6 bf 21 - 24 -3.207392481098 -2.201621651666 -0.375978021673 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C10 Shell 10 SP 6 bf 25 - 28 2.067214880465 2.560278443605 0.191580435352 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 29 - 32 3.823601937414 1.329541387231 -1.327226472719 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 3.824002559354 -1.328035275504 -1.328008819338 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 2.068174861340 -2.560195295655 0.190195266097 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 1.329119978304 -1.456791765568 2.710305691021 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 1.328403772099 1.455206285342 2.711055912296 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H16 Shell 16 S 6 bf 49 - 49 1.765971747895 4.589634550723 0.016833680392 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H17 Shell 17 S 6 bf 50 - 50 4.947270890550 2.360237704356 -2.698961665045 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H18 Shell 18 S 6 bf 51 - 51 4.947877492639 -2.357554293247 -2.700471556225 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 52 - 52 1.767171723990 -4.589436129479 0.014033106263 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H20 Shell 20 S 6 bf 53 - 53 -0.544122073525 -2.194126997823 3.290020756258 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H21 Shell 21 S 6 bf 54 - 54 2.686196565017 2.157728982778 4.147638946598 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H22 Shell 22 S 6 bf 55 - 55 -0.545284255096 2.191339651777 3.290869243292 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H23 Shell 23 S 6 bf 56 - 56 2.687502365775 -2.159376823965 4.146314248579 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3641434003 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.543300194227E-02 A.U. after 18 cycles NFock= 17 Conv=0.34D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.11D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.16D-03 Max=3.59D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.88D-04 Max=8.03D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.62D-04 Max=2.38D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.84D-05 Max=5.65D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.98D-06 Max=8.26D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.58D-06 Max=1.65D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=3.68D-07 Max=4.34D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 45 RMS=1.00D-07 Max=1.24D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 4 RMS=1.73D-08 Max=1.62D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.67D-09 Max=1.94D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16990 -1.08389 -1.06195 -0.97186 -0.94750 Alpha occ. eigenvalues -- -0.94382 -0.87094 -0.80574 -0.78358 -0.76468 Alpha occ. eigenvalues -- -0.65774 -0.64637 -0.62452 -0.59963 -0.57201 Alpha occ. eigenvalues -- -0.57092 -0.55800 -0.52432 -0.50339 -0.50086 Alpha occ. eigenvalues -- -0.49232 -0.48980 -0.47426 -0.46324 -0.43306 Alpha occ. eigenvalues -- -0.42411 -0.42274 -0.39272 -0.30820 -0.30190 Alpha virt. eigenvalues -- 0.01160 0.01458 0.05898 0.07900 0.08625 Alpha virt. eigenvalues -- 0.10960 0.15053 0.15320 0.15900 0.16613 Alpha virt. eigenvalues -- 0.17783 0.17930 0.18452 0.18523 0.19413 Alpha virt. eigenvalues -- 0.20262 0.20760 0.20874 0.21392 0.21796 Alpha virt. eigenvalues -- 0.22341 0.23072 0.23448 0.23711 0.23925 Alpha virt. eigenvalues -- 0.23990 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16990 -1.08389 -1.06195 -0.97186 -0.94750 1 1 C 1S 0.29180 0.07910 0.15746 0.36396 -0.22066 2 1PX -0.13047 0.09777 -0.11558 0.00270 0.01706 3 1PY -0.07009 -0.01762 0.11101 -0.07826 0.04168 4 1PZ 0.10475 -0.00690 0.08467 -0.04914 0.00419 5 2 O 1S 0.47128 -0.14685 0.62427 -0.04704 0.05206 6 1PX 0.05744 0.03527 0.05468 0.16516 -0.14872 7 1PY -0.21078 0.05206 -0.08859 0.04782 -0.05378 8 1PZ -0.03222 -0.00506 -0.03462 -0.15667 0.10293 9 3 C 1S 0.33187 -0.11907 0.00005 -0.34960 0.29620 10 1PX 0.15155 -0.02324 -0.00001 0.02437 -0.03454 11 1PY 0.00002 0.00001 0.25060 0.00002 0.00003 12 1PZ -0.11792 0.04122 0.00004 -0.04428 0.00185 13 4 C 1S 0.29182 0.07906 -0.15746 0.36395 -0.22057 14 1PX -0.13049 0.09778 0.11554 0.00271 0.01712 15 1PY 0.07003 0.01765 0.11107 0.07829 -0.04175 16 1PZ 0.10480 -0.00692 -0.08464 -0.04910 0.00417 17 5 H 1S 0.07241 0.05048 0.06543 0.16181 -0.08346 18 6 H 1S 0.10830 -0.02762 0.00002 -0.18248 0.12003 19 7 H 1S 0.10120 -0.04737 0.00002 -0.15742 0.14580 20 8 H 1S 0.07242 0.05047 -0.06544 0.16180 -0.08337 21 9 O 1S 0.47134 -0.14694 -0.62422 -0.04708 0.05196 22 1PX 0.05741 0.03527 -0.05468 0.16516 -0.14867 23 1PY 0.21081 -0.05206 -0.08857 -0.04775 0.05370 24 1PZ -0.03217 -0.00507 0.03463 -0.15669 0.10293 25 10 C 1S 0.07569 0.34944 0.04555 -0.01412 0.04343 26 1PX -0.01825 0.03888 -0.01517 0.02024 0.12738 27 1PY -0.02593 -0.10881 0.00250 0.00171 -0.03208 28 1PZ 0.00110 0.00647 -0.00276 -0.13298 -0.13713 29 11 C 1S 0.05036 0.35475 0.01499 0.14091 0.38446 30 1PX -0.02395 -0.08927 -0.00891 -0.01439 0.01180 31 1PY -0.00886 -0.06374 0.01133 -0.03194 -0.09515 32 1PZ 0.01353 0.07420 0.00400 -0.03795 -0.02313 33 12 C 1S 0.05036 0.35476 -0.01504 0.14090 0.38480 34 1PX -0.02395 -0.08929 0.00891 -0.01439 0.01166 35 1PY 0.00885 0.06366 0.01132 0.03197 0.09493 36 1PZ 0.01353 0.07424 -0.00401 -0.03793 -0.02298 37 13 C 1S 0.07567 0.34945 -0.04559 -0.01415 0.04406 38 1PX -0.01825 0.03885 0.01516 0.02024 0.12742 39 1PY 0.02592 0.10883 0.00249 -0.00163 0.03218 40 1PZ 0.00112 0.00653 0.00276 -0.13297 -0.13713 41 14 C 1S 0.08108 0.32369 -0.02502 -0.30789 -0.28353 42 1PX -0.01142 0.03521 0.00481 0.00653 0.03096 43 1PY 0.01309 0.05001 0.01501 -0.05624 -0.05020 44 1PZ -0.02365 -0.07931 0.01048 -0.03813 -0.04071 45 15 C 1S 0.08109 0.32369 0.02499 -0.30790 -0.28384 46 1PX -0.01142 0.03524 -0.00482 0.00651 0.03089 47 1PY -0.01307 -0.04995 0.01503 0.05626 0.05005 48 1PZ -0.02367 -0.07934 -0.01046 -0.03811 -0.04057 49 16 H 1S 0.02719 0.11187 0.02570 0.00010 -0.00071 50 17 H 1S 0.01265 0.10626 0.00632 0.06574 0.16444 51 18 H 1S 0.01265 0.10626 -0.00634 0.06574 0.16460 52 19 H 1S 0.02718 0.11187 -0.02571 0.00009 -0.00042 53 20 H 1S 0.04718 0.11257 -0.02051 -0.14376 -0.13422 54 21 H 1S 0.02515 0.12582 0.00897 -0.14069 -0.12419 55 22 H 1S 0.04720 0.11257 0.02051 -0.14378 -0.13435 56 23 H 1S 0.02515 0.12582 -0.00898 -0.14068 -0.12404 6 7 8 9 10 O O O O O Eigenvalues -- -0.94382 -0.87094 -0.80574 -0.78358 -0.76468 1 1 C 1S 0.08236 0.26145 -0.33696 -0.09354 -0.04196 2 1PX 0.05061 0.11500 0.02725 0.02452 0.06284 3 1PY 0.05903 -0.21535 -0.22900 -0.06338 0.08142 4 1PZ 0.00122 -0.11228 0.03614 -0.00899 0.03025 5 2 O 1S -0.09094 -0.37414 0.10976 0.04680 0.03742 6 1PX 0.05500 -0.09072 -0.28287 -0.11641 -0.01522 7 1PY 0.02223 -0.16767 -0.06259 -0.02362 0.03603 8 1PZ -0.02389 0.07006 0.24508 0.06971 0.03436 9 3 C 1S 0.00022 0.43115 0.00001 0.00004 0.04223 10 1PX -0.00002 -0.09796 -0.00003 -0.00004 -0.02503 11 1PY -0.06683 -0.00004 0.27617 0.10146 0.00001 12 1PZ 0.00001 0.08086 0.00006 -0.00001 0.01772 13 4 C 1S -0.08265 0.26144 0.33698 0.09356 -0.04193 14 1PX -0.05055 0.11499 -0.02721 -0.02450 0.06283 15 1PY 0.05898 0.21540 -0.22901 -0.06338 -0.08146 16 1PZ -0.00117 -0.11220 -0.03622 0.00893 0.03019 17 5 H 1S 0.07178 0.10570 -0.25179 -0.05401 0.01550 18 6 H 1S 0.00011 0.23109 0.00002 -0.00001 0.02117 19 7 H 1S 0.00011 0.23011 0.00001 0.00004 0.03095 20 8 H 1S -0.07190 0.10569 0.25182 0.05404 0.01555 21 9 O 1S 0.09094 -0.37411 -0.10980 -0.04681 0.03742 22 1PX -0.05521 -0.09075 0.28288 0.11636 -0.01518 23 1PY 0.02229 0.16764 -0.06247 -0.02356 -0.03606 24 1PZ 0.02406 0.07013 -0.24512 -0.06974 0.03431 25 10 C 1S 0.45398 -0.02358 0.05753 0.06509 0.36562 26 1PX 0.03390 -0.04074 0.02488 0.17618 -0.02621 27 1PY 0.01882 -0.00081 -0.00325 -0.00857 0.13715 28 1PZ 0.00198 -0.01771 0.11101 -0.23801 -0.01589 29 11 C 1S 0.23797 -0.07766 -0.00973 0.29744 -0.19332 30 1PX -0.07877 -0.02542 0.00872 -0.01660 -0.17514 31 1PY 0.16934 0.01737 -0.00564 0.19919 0.22345 32 1PZ 0.06394 -0.01098 0.02737 -0.01123 0.15047 33 12 C 1S -0.23746 -0.07762 0.00977 -0.29739 -0.19338 34 1PX 0.07873 -0.02542 -0.00870 0.01658 -0.17506 35 1PY 0.16954 -0.01740 -0.00560 0.19925 -0.22356 36 1PZ -0.06389 -0.01098 -0.02739 0.01133 0.15035 37 13 C 1S -0.45392 -0.02352 -0.05757 -0.06516 0.36561 38 1PX -0.03373 -0.04072 -0.02487 -0.17615 -0.02622 39 1PY 0.01885 0.00079 -0.00318 -0.00872 -0.13715 40 1PZ -0.00214 -0.01771 -0.11101 0.23803 -0.01594 41 14 C 1S -0.23470 -0.02638 -0.17095 0.31605 -0.15474 42 1PX -0.02802 -0.02641 -0.01193 -0.02749 0.03891 43 1PY 0.13929 -0.00033 0.09396 -0.17132 -0.15148 44 1PZ 0.07891 -0.00225 -0.00721 0.03224 -0.19139 45 15 C 1S 0.23433 -0.02638 0.17095 -0.31601 -0.15479 46 1PX 0.02801 -0.02643 0.01188 0.02759 0.03886 47 1PY 0.13942 0.00031 0.09395 -0.17133 0.15157 48 1PZ -0.07889 -0.00224 0.00727 -0.03229 -0.19131 49 16 H 1S 0.21778 -0.00846 0.01279 0.01913 0.25249 50 17 H 1S 0.10918 -0.03513 -0.01377 0.19245 -0.13853 51 18 H 1S -0.10896 -0.03510 0.01380 -0.19242 -0.13857 52 19 H 1S -0.21778 -0.00841 -0.01281 -0.01918 0.25249 53 20 H 1S -0.10607 0.00698 -0.09156 0.19324 -0.08797 54 21 H 1S 0.11092 -0.02197 0.10081 -0.17610 -0.10278 55 22 H 1S 0.10589 0.00701 0.09156 -0.19323 -0.08800 56 23 H 1S -0.11108 -0.02196 -0.10081 0.17612 -0.10276 11 12 13 14 15 O O O O O Eigenvalues -- -0.65774 -0.64637 -0.62452 -0.59963 -0.57201 1 1 C 1S -0.07135 0.01614 0.04091 0.03967 -0.02199 2 1PX -0.05310 0.09261 0.14226 0.10806 -0.25502 3 1PY -0.25475 0.06645 0.09479 0.02872 0.18021 4 1PZ 0.25138 0.13363 -0.03155 -0.05784 0.20344 5 2 O 1S -0.14364 -0.00055 0.12564 -0.02636 -0.15305 6 1PX 0.11175 0.23596 0.02282 -0.12721 0.31833 7 1PY -0.27357 0.06630 0.21348 -0.04265 -0.00376 8 1PZ 0.09823 0.21827 0.10828 0.11790 -0.29439 9 3 C 1S -0.09886 0.01925 0.03062 0.00003 0.14287 10 1PX 0.32127 0.22110 -0.05172 -0.00004 -0.31588 11 1PY 0.00006 -0.00004 -0.00003 0.15655 -0.00068 12 1PZ -0.05320 0.41437 0.23579 0.00009 0.15192 13 4 C 1S -0.07134 0.01612 0.04088 -0.03965 -0.02130 14 1PX -0.05314 0.09264 0.14227 -0.10804 -0.25435 15 1PY 0.25465 -0.06649 -0.09476 0.02862 -0.18073 16 1PZ 0.25149 0.13359 -0.03157 0.05794 0.20242 17 5 H 1S -0.26671 0.00224 0.09419 0.08634 -0.07275 18 6 H 1S -0.07016 0.30834 0.16748 0.00005 0.15717 19 7 H 1S -0.23992 -0.20481 0.00457 0.00002 0.25917 20 8 H 1S -0.26671 0.00226 0.09418 -0.08634 -0.07159 21 9 O 1S -0.14364 -0.00053 0.12565 0.02634 -0.15337 22 1PX 0.11178 0.23597 0.02288 0.12732 0.31723 23 1PY 0.27356 -0.06636 -0.21353 -0.04263 0.00438 24 1PZ 0.09829 0.21823 0.10821 -0.11790 -0.29384 25 10 C 1S 0.02668 -0.01468 -0.05582 0.22118 0.00952 26 1PX 0.01836 -0.11316 -0.03103 -0.13856 -0.00526 27 1PY -0.12926 0.12156 -0.29056 0.17466 -0.02444 28 1PZ 0.03984 -0.06276 -0.01518 -0.00375 0.08090 29 11 C 1S -0.01425 0.02941 -0.03587 -0.23071 0.01921 30 1PX -0.06881 0.07040 -0.19173 -0.12888 0.05210 31 1PY -0.06260 0.03274 -0.19577 -0.13121 -0.06943 32 1PZ 0.11707 -0.16560 0.15865 0.10405 0.04312 33 12 C 1S -0.01425 0.02934 -0.03586 0.23070 0.01936 34 1PX -0.06883 0.07039 -0.19177 0.12894 0.05216 35 1PY 0.06252 -0.03258 0.19561 -0.13115 0.06935 36 1PZ 0.11711 -0.16559 0.15878 -0.10417 0.04294 37 13 C 1S 0.02667 -0.01462 -0.05583 -0.22117 0.00915 38 1PX 0.01834 -0.11315 -0.03108 0.13852 -0.00531 39 1PY 0.12925 -0.12162 0.29056 0.17466 0.02464 40 1PZ 0.03994 -0.06277 -0.01498 0.00384 0.08076 41 14 C 1S -0.03705 -0.02632 -0.01675 0.16837 -0.00844 42 1PX 0.01439 -0.23281 -0.02055 -0.00298 0.01569 43 1PY 0.03134 -0.06329 0.14514 -0.06483 -0.02056 44 1PZ -0.12958 0.02850 -0.14804 0.17462 -0.08589 45 15 C 1S -0.03709 -0.02635 -0.01675 -0.16838 -0.00869 46 1PX 0.01438 -0.23288 -0.02052 0.00306 0.01578 47 1PY -0.03129 0.06314 -0.14508 -0.06470 0.02053 48 1PZ -0.12962 0.02855 -0.14812 -0.17460 -0.08620 49 16 H 1S -0.07858 0.08651 -0.20885 0.24497 -0.01417 50 17 H 1S -0.10086 0.11991 -0.21943 -0.25446 -0.01394 51 18 H 1S -0.10086 0.11985 -0.21942 0.25449 -0.01371 52 19 H 1S -0.07859 0.08658 -0.20885 -0.24495 -0.01450 53 20 H 1S -0.05285 0.16719 -0.04684 0.12669 -0.02204 54 21 H 1S -0.07542 -0.08122 -0.11865 -0.17285 -0.03358 55 22 H 1S -0.05285 0.16723 -0.04679 -0.12668 -0.02229 56 23 H 1S -0.07537 -0.08121 -0.11862 0.17289 -0.03333 16 17 18 19 20 O O O O O Eigenvalues -- -0.57092 -0.55800 -0.52432 -0.50339 -0.50086 1 1 C 1S 0.19171 0.03206 0.03618 -0.03525 -0.06859 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3 C 1S -0.48800 -0.00028 -0.00009 -0.11379 0.05441 10 1PX 0.20069 0.00012 0.00018 0.48007 0.00356 11 1PY 0.00008 0.00185 0.01686 -0.00006 -0.00001 12 1PZ -0.33588 -0.00019 0.00011 0.44848 0.08368 13 4 C 1S 0.00509 0.02528 -0.00156 0.00372 0.02887 14 1PX -0.04783 0.01219 -0.01991 -0.00604 -0.00730 15 1PY -0.01034 0.02852 -0.01494 -0.00469 -0.02630 16 1PZ 0.04068 0.01974 0.01711 0.02321 -0.03451 17 5 H 1S 0.03387 0.00192 -0.00463 0.01228 -0.05926 18 6 H 1S 0.60039 0.00035 -0.00006 -0.37960 -0.12489 19 7 H 1S 0.40683 0.00024 0.00025 0.61688 -0.00830 20 8 H 1S 0.03386 -0.00186 0.00468 0.01225 -0.05923 21 9 O 1S -0.03143 -0.00025 -0.00372 -0.00744 0.00261 22 1PX -0.04986 -0.00675 -0.01451 -0.06628 -0.00181 23 1PY -0.00665 -0.00506 0.00133 -0.00130 0.00426 24 1PZ 0.05715 -0.00272 0.00993 -0.04642 -0.00233 25 10 C 1S 0.03127 0.17599 -0.02105 -0.01075 0.30878 26 1PX -0.00440 -0.11500 -0.19573 0.00418 0.18063 27 1PY -0.03632 -0.13571 0.15528 0.01687 -0.21204 28 1PZ 0.01724 0.32010 0.19981 0.00326 -0.11329 29 11 C 1S -0.02214 0.08067 -0.09321 0.01060 -0.16814 30 1PX 0.00873 -0.09439 -0.14031 -0.00809 0.26116 31 1PY -0.01270 -0.13675 0.53661 0.00530 -0.11066 32 1PZ -0.01066 0.03750 0.07889 0.00404 -0.25809 33 12 C 1S -0.02205 -0.08068 0.09325 0.01053 -0.16803 34 1PX 0.00858 0.09446 0.14007 -0.00818 0.26108 35 1PY 0.01278 -0.13669 0.53666 -0.00566 0.11103 36 1PZ -0.01060 -0.03762 -0.07851 0.00409 -0.25805 37 13 C 1S 0.03144 -0.17596 0.02095 -0.01075 0.30870 38 1PX -0.00456 0.11505 0.19564 0.00404 0.18057 39 1PY 0.03644 -0.13544 0.15538 -0.01697 0.21219 40 1PZ 0.01767 -0.32018 -0.19970 0.00339 -0.11321 41 14 C 1S -0.05761 0.27264 -0.03011 0.01627 -0.05818 42 1PX 0.09057 0.09632 0.06510 -0.05163 0.14001 43 1PY 0.03130 0.16000 -0.14988 -0.00946 0.02726 44 1PZ 0.03442 -0.41105 -0.08443 -0.01293 0.14294 45 15 C 1S -0.05739 -0.27270 0.03014 0.01627 -0.05820 46 1PX 0.09081 -0.09640 -0.06505 -0.05162 0.13997 47 1PY -0.03140 0.15971 -0.14995 0.00955 -0.02727 48 1PZ 0.03392 0.41111 0.08429 -0.01300 0.14300 49 16 H 1S 0.01038 -0.00198 -0.16733 -0.00724 -0.02041 50 17 H 1S 0.01492 0.10616 -0.07525 -0.00471 -0.13723 51 18 H 1S 0.01503 -0.10618 0.07528 -0.00475 -0.13724 52 19 H 1S 0.01038 0.00199 0.16734 -0.00736 -0.02030 53 20 H 1S 0.09997 0.05184 0.06767 -0.05458 0.17878 54 21 H 1S -0.04351 -0.07208 0.01843 0.03376 -0.15623 55 22 H 1S 0.10014 -0.05178 -0.06769 -0.05457 0.17876 56 23 H 1S -0.04359 0.07212 -0.01841 0.03377 -0.15625 46 47 48 49 50 V V V V V Eigenvalues -- 0.20262 0.20760 0.20874 0.21392 0.21796 1 1 C 1S 0.03061 -0.29969 0.11855 -0.02607 0.05786 2 1PX 0.01384 -0.04568 0.09076 -0.03655 0.01146 3 1PY 0.02701 -0.27602 0.34042 -0.06157 0.06119 4 1PZ -0.01916 0.18650 -0.31091 0.03634 -0.03982 5 2 O 1S 0.00321 -0.00217 0.02447 -0.00471 0.00109 6 1PX -0.01074 0.05547 0.00738 0.00393 -0.01491 7 1PY -0.01182 0.04700 -0.05365 0.01101 -0.01362 8 1PZ -0.01087 -0.06298 0.02676 -0.00334 0.00598 9 3 C 1S 0.04663 0.07710 0.00012 0.00001 0.00082 10 1PX 0.00432 0.02591 0.00005 0.00000 -0.01175 11 1PY -0.00003 0.00009 -0.05829 0.01135 0.00000 12 1PZ 0.09268 -0.00559 -0.00002 0.00002 0.02576 13 4 C 1S 0.03059 -0.29921 -0.11957 0.02610 0.05790 14 1PX 0.01382 -0.04541 -0.09095 0.03656 0.01150 15 1PY -0.02694 0.27492 0.34124 -0.06158 -0.06123 16 1PZ -0.01910 0.18546 0.31164 -0.03638 -0.03989 17 5 H 1S -0.05947 0.50192 -0.49170 0.08517 -0.10776 18 6 H 1S -0.13184 -0.04748 -0.00007 -0.00003 -0.03075 19 7 H 1S -0.00035 -0.02405 -0.00003 -0.00001 -0.00366 20 8 H 1S -0.05937 0.50022 0.49338 -0.08522 -0.10787 21 9 O 1S 0.00320 -0.00208 -0.02447 0.00471 0.00109 22 1PX -0.01074 0.05552 -0.00719 -0.00393 -0.01492 23 1PY 0.01181 -0.04680 -0.05380 0.01101 0.01363 24 1PZ -0.01086 -0.06292 -0.02698 0.00334 0.00599 25 10 C 1S -0.17501 -0.02310 0.06695 0.33510 -0.16744 26 1PX -0.11660 0.00409 0.02395 0.12702 0.11211 27 1PY 0.05908 -0.10410 0.02164 0.00570 -0.31630 28 1PZ 0.00179 -0.01720 -0.02746 -0.12873 -0.00122 29 11 C 1S 0.04259 -0.04738 -0.05181 -0.41133 -0.17400 30 1PX -0.12531 0.01523 0.02698 0.12977 -0.04902 31 1PY 0.03190 -0.02176 -0.00570 0.04715 -0.09448 32 1PZ 0.14400 0.00551 -0.02689 -0.08498 0.05055 33 12 C 1S 0.04250 -0.04748 0.05164 0.41146 -0.17373 34 1PX -0.12525 0.01527 -0.02693 -0.12985 -0.04914 35 1PY -0.03213 0.02175 -0.00564 0.04700 0.09447 36 1PZ 0.14397 0.00546 0.02691 0.08507 0.05069 37 13 C 1S -0.17501 -0.02297 -0.06705 -0.33511 -0.16764 38 1PX -0.11654 0.00411 -0.02391 -0.12708 0.11193 39 1PY -0.05912 0.10405 0.02202 0.00534 0.31627 40 1PZ 0.00171 -0.01716 0.02745 0.12879 -0.00094 41 14 C 1S 0.06152 -0.02221 0.00184 0.08806 -0.12982 42 1PX 0.38355 0.04437 -0.01779 -0.08848 -0.04482 43 1PY -0.03410 0.00039 -0.01899 -0.01887 0.04127 44 1PZ 0.05093 0.01766 -0.00390 -0.06446 -0.09303 45 15 C 1S 0.06151 -0.02224 -0.00193 -0.08797 -0.12992 46 1PX 0.38354 0.04426 0.01784 0.08850 -0.04508 47 1PY 0.03424 -0.00031 -0.01899 -0.01883 -0.04123 48 1PZ 0.05107 0.01763 0.00393 0.06448 -0.09312 49 16 H 1S 0.06435 0.10241 -0.05944 -0.25960 0.41760 50 17 H 1S 0.11816 0.03727 0.01901 0.18668 0.22852 51 18 H 1S 0.11814 0.03730 -0.01887 -0.18672 0.22841 52 19 H 1S 0.06433 0.10229 0.05984 0.25938 0.41771 53 20 H 1S 0.30651 0.05270 -0.02897 -0.14684 0.08196 54 21 H 1S -0.35511 -0.02563 -0.00715 -0.03101 0.17583 55 22 H 1S 0.30653 0.05258 0.02906 0.14679 0.08179 56 23 H 1S -0.35508 -0.02572 0.00715 0.03092 0.17555 51 52 53 54 55 V V V V V Eigenvalues -- 0.22341 0.23072 0.23448 0.23711 0.23925 1 1 C 1S 0.00293 -0.01427 0.00688 -0.00474 0.00406 2 1PX 0.00101 -0.00287 0.01418 0.01213 -0.00098 3 1PY 0.00078 -0.01272 0.02185 0.00370 -0.01158 4 1PZ 0.00155 0.00163 -0.00437 -0.00307 0.00902 5 2 O 1S 0.00009 0.00125 0.00093 0.00096 -0.00029 6 1PX 0.00271 0.00202 -0.00144 -0.00702 0.00113 7 1PY 0.00380 0.00067 -0.00269 -0.00712 0.00349 8 1PZ 0.00370 -0.00978 0.00165 -0.01181 0.00203 9 3 C 1S -0.00003 0.02496 0.00000 0.00004 0.00001 10 1PX 0.00001 -0.00725 0.00000 -0.00002 -0.00001 11 1PY 0.00717 0.00000 -0.00113 -0.01216 0.00394 12 1PZ -0.00004 0.02460 0.00000 0.00004 0.00002 13 4 C 1S -0.00292 -0.01428 -0.00691 0.00474 -0.00406 14 1PX -0.00101 -0.00287 -0.01419 -0.01212 0.00099 15 1PY 0.00078 0.01271 0.02187 0.00370 -0.01158 16 1PZ -0.00155 0.00164 0.00439 0.00306 -0.00904 17 5 H 1S 0.00175 0.01983 -0.02893 -0.00349 0.00983 18 6 H 1S 0.00007 -0.05200 0.00000 -0.00009 -0.00004 19 7 H 1S 0.00001 -0.01282 0.00000 -0.00002 -0.00001 20 8 H 1S -0.00176 0.01984 0.02897 0.00349 -0.00983 21 9 O 1S -0.00009 0.00125 -0.00094 -0.00095 0.00030 22 1PX -0.00271 0.00202 0.00144 0.00702 -0.00113 23 1PY 0.00380 -0.00066 -0.00269 -0.00712 0.00350 24 1PZ -0.00368 -0.00979 -0.00166 0.01178 -0.00205 25 10 C 1S 0.09366 0.18465 -0.18502 -0.09368 -0.00782 26 1PX 0.07721 0.02561 0.05276 -0.08332 -0.07880 27 1PY 0.05239 0.20416 -0.20867 0.04552 0.32540 28 1PZ -0.00138 -0.03741 -0.03998 0.08577 -0.03239 29 11 C 1S -0.04175 -0.20572 -0.31086 0.03031 0.08663 30 1PX 0.00141 -0.08879 -0.15966 -0.15227 -0.20052 31 1PY -0.09047 -0.18007 0.10860 -0.02330 -0.25337 32 1PZ -0.01833 0.10932 0.19192 0.14805 0.24497 33 12 C 1S 0.04193 -0.20591 0.31079 -0.03024 -0.08640 34 1PX -0.00136 -0.08896 0.15957 0.15228 0.20062 35 1PY -0.09059 0.17991 0.10883 -0.02322 -0.25336 36 1PZ 0.01824 0.10960 -0.19180 -0.14810 -0.24523 37 13 C 1S -0.09361 0.18451 0.18515 0.09371 0.00780 38 1PX -0.07732 0.02564 -0.05275 0.08325 0.07860 39 1PY 0.05215 -0.20401 -0.20886 0.04559 0.32546 40 1PZ 0.00146 -0.03759 0.03985 -0.08566 0.03283 41 14 C 1S 0.07012 -0.17832 -0.07984 0.34677 -0.20300 42 1PX 0.43294 0.02845 0.05009 -0.12563 -0.04759 43 1PY -0.01641 0.11687 0.09684 -0.06361 -0.05386 44 1PZ 0.14262 -0.10106 0.01063 0.21313 -0.00604 45 15 C 1S -0.06999 -0.17834 0.07968 -0.34698 0.20253 46 1PX -0.43286 0.02843 -0.05007 0.12570 0.04766 47 1PY -0.01650 -0.11686 0.09672 -0.06356 -0.05411 48 1PZ -0.14260 -0.10110 -0.01065 -0.21322 0.00588 49 16 H 1S -0.10301 -0.30099 0.29244 0.01167 -0.25915 50 17 H 1S 0.06341 0.32991 0.35435 0.14227 0.27476 51 18 H 1S -0.06362 0.33017 -0.35421 -0.14235 -0.27505 52 19 H 1S 0.10277 -0.30081 -0.29267 -0.01169 0.25922 53 20 H 1S 0.28216 0.19461 0.11924 -0.37963 0.07851 54 21 H 1S 0.40610 0.17559 -0.04264 0.27865 -0.13845 55 22 H 1S -0.28224 0.19456 -0.11904 0.37982 -0.07810 56 23 H 1S -0.40628 0.17552 0.04276 -0.27846 0.13883 56 V Eigenvalues -- 0.23990 1 1 C 1S 0.00727 2 1PX -0.00837 3 1PY 0.00430 4 1PZ 0.00742 5 2 O 1S -0.00268 6 1PX 0.00288 7 1PY 0.00666 8 1PZ 0.01518 9 3 C 1S -0.02696 10 1PX 0.01301 11 1PY 0.00001 12 1PZ -0.03741 13 4 C 1S 0.00727 14 1PX -0.00838 15 1PY -0.00432 16 1PZ 0.00741 17 5 H 1S -0.00402 18 6 H 1S 0.07145 19 7 H 1S 0.01445 20 8 H 1S -0.00403 21 9 O 1S -0.00268 22 1PX 0.00289 23 1PY -0.00667 24 1PZ 0.01518 25 10 C 1S 0.02701 26 1PX 0.12047 27 1PY 0.00285 28 1PZ -0.17844 29 11 C 1S -0.21733 30 1PX -0.02937 31 1PY -0.17162 32 1PZ 0.07008 33 12 C 1S -0.21742 34 1PX -0.02903 35 1PY 0.17124 36 1PZ 0.06974 37 13 C 1S 0.02711 38 1PX 0.12060 39 1PY -0.00230 40 1PZ -0.17847 41 14 C 1S 0.31622 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H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PX 1.14046 47 1PY 0.00000 0.99971 48 1PZ 0.00000 0.00000 1.03232 49 16 H 1S 0.00000 0.00000 0.00000 0.87018 50 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.85786 51 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 18 H 1S 0.85787 52 19 H 1S 0.00000 0.87018 53 20 H 1S 0.00000 0.00000 0.85745 54 21 H 1S 0.00000 0.00000 0.00000 0.86221 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.85745 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 56 23 H 1S 0.86220 Gross orbital populations: 1 1 1 C 1S 1.13193 2 1PX 0.90471 3 1PY 0.97696 4 1PZ 0.97947 5 2 O 1S 1.85707 6 1PX 1.48804 7 1PY 1.39666 8 1PZ 1.68408 9 3 C 1S 1.12623 10 1PX 0.96802 11 1PY 0.68993 12 1PZ 1.00714 13 4 C 1S 1.13192 14 1PX 0.90476 15 1PY 0.97692 16 1PZ 0.97951 17 5 H 1S 0.82326 18 6 H 1S 0.87622 19 7 H 1S 0.87185 20 8 H 1S 0.82325 21 9 O 1S 1.85706 22 1PX 1.48807 23 1PY 1.39671 24 1PZ 1.68399 25 10 C 1S 1.12205 26 1PX 0.94917 27 1PY 1.04517 28 1PZ 0.96437 29 11 C 1S 1.10313 30 1PX 1.02337 31 1PY 1.00413 32 1PZ 1.07076 33 12 C 1S 1.10312 34 1PX 1.02338 35 1PY 1.00409 36 1PZ 1.07075 37 13 C 1S 1.12205 38 1PX 0.94920 39 1PY 1.04517 40 1PZ 0.96441 41 14 C 1S 1.08577 42 1PX 1.14045 43 1PY 0.99974 44 1PZ 1.03228 45 15 C 1S 1.08578 46 1PX 1.14046 47 1PY 0.99971 48 1PZ 1.03232 49 16 H 1S 0.87018 50 17 H 1S 0.85786 51 18 H 1S 0.85787 52 19 H 1S 0.87018 53 20 H 1S 0.85745 54 21 H 1S 0.86221 55 22 H 1S 0.85745 56 23 H 1S 0.86220 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.993075 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.425851 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.791317 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.993109 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.823263 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.876219 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.871846 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.823252 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.425825 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.080764 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.201389 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.201348 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.080824 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.258247 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.258265 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.870179 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.857865 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857867 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.870178 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.857454 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.862205 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.857455 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.862204 Mulliken charges: 1 1 C 0.006925 2 O -0.425851 3 C 0.208683 4 C 0.006891 5 H 0.176737 6 H 0.123781 7 H 0.128154 8 H 0.176748 9 O -0.425825 10 C -0.080764 11 C -0.201389 12 C -0.201348 13 C -0.080824 14 C -0.258247 15 C -0.258265 16 H 0.129821 17 H 0.142135 18 H 0.142133 19 H 0.129822 20 H 0.142546 21 H 0.137795 22 H 0.142545 23 H 0.137796 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.183663 2 O -0.425851 3 C 0.460619 4 C 0.183639 9 O -0.425825 10 C 0.049056 11 C -0.059254 12 C -0.059215 13 C 0.048998 14 C 0.022095 15 C 0.022076 APT charges: 1 1 C 0.006925 2 O -0.425851 3 C 0.208683 4 C 0.006891 5 H 0.176737 6 H 0.123781 7 H 0.128154 8 H 0.176748 9 O -0.425825 10 C -0.080764 11 C -0.201389 12 C -0.201348 13 C -0.080824 14 C -0.258247 15 C -0.258265 16 H 0.129821 17 H 0.142135 18 H 0.142133 19 H 0.129822 20 H 0.142546 21 H 0.137795 22 H 0.142545 23 H 0.137796 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.183663 2 O -0.425851 3 C 0.460619 4 C 0.183639 9 O -0.425825 10 C 0.049056 11 C -0.059254 12 C -0.059215 13 C 0.048998 14 C 0.022095 15 C 0.022076 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0678 Y= -0.0002 Z= 0.2347 Tot= 0.2443 N-N= 3.833641434003D+02 E-N=-6.904621480032D+02 KE=-3.754905490495D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.169897 -1.024692 2 O -1.083891 -1.115495 3 O -1.061951 -0.869013 4 O -0.971860 -0.974430 5 O -0.947497 -0.964108 6 O -0.943818 -0.982712 7 O -0.870943 -0.804202 8 O -0.805740 -0.745579 9 O -0.783584 -0.807160 10 O -0.764681 -0.793702 11 O -0.657741 -0.622420 12 O -0.646371 -0.619391 13 O -0.624524 -0.617279 14 O -0.599625 -0.643701 15 O -0.572006 -0.472062 16 O -0.570923 -0.540380 17 O -0.558003 -0.580345 18 O -0.524324 -0.499592 19 O -0.503386 -0.527385 20 O -0.500864 -0.465169 21 O -0.492316 -0.516468 22 O -0.489805 -0.350460 23 O -0.474260 -0.404803 24 O -0.463242 -0.468004 25 O -0.433058 -0.424583 26 O -0.424105 -0.433302 27 O -0.422743 -0.444425 28 O -0.392720 -0.386258 29 O -0.308199 -0.376311 30 O -0.301897 -0.301097 31 V 0.011598 -0.282779 32 V 0.014580 -0.299754 33 V 0.058980 -0.187662 34 V 0.079003 -0.152300 35 V 0.086246 -0.259062 36 V 0.109595 -0.133739 37 V 0.150529 -0.219136 38 V 0.153200 -0.229131 39 V 0.158997 -0.146461 40 V 0.166129 -0.166945 41 V 0.177834 -0.273432 42 V 0.179295 -0.222141 43 V 0.184520 -0.186226 44 V 0.185229 -0.246041 45 V 0.194130 -0.229543 46 V 0.202624 -0.265677 47 V 0.207600 -0.260455 48 V 0.208745 -0.242839 49 V 0.213922 -0.269468 50 V 0.217959 -0.266529 51 V 0.223406 -0.252214 52 V 0.230723 -0.264172 53 V 0.234484 -0.249921 54 V 0.237108 -0.260399 55 V 0.239251 -0.215195 56 V 0.239902 -0.249481 Total kinetic energy from orbitals=-3.754905490495D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 81.520 0.006 83.841 -10.165 0.007 46.267 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000571 0.000006651 -0.000007483 2 8 0.000007460 0.000000744 -0.000000664 3 6 0.000000516 -0.000001612 0.000001647 4 6 0.000006274 -0.000003736 0.000003659 5 1 0.000001116 0.000003811 0.000006966 6 1 -0.000000543 -0.000000273 -0.000000012 7 1 0.000000049 0.000000117 -0.000000684 8 1 0.000005542 -0.000000388 -0.000001419 9 8 -0.000002223 -0.000002507 0.000004522 10 6 -0.000000116 -0.000000958 -0.000002324 11 6 -0.000001565 -0.000003618 0.000003209 12 6 0.000005067 0.000010662 -0.000009012 13 6 -0.000018420 -0.000002681 0.000001224 14 6 -0.000000299 -0.000000997 0.000002691 15 6 -0.000000197 0.000000922 0.000000395 16 1 -0.000004793 -0.000003774 -0.000004299 17 1 -0.000000387 -0.000000422 -0.000000697 18 1 0.000000189 0.000000200 0.000000208 19 1 0.000002034 -0.000002471 0.000001817 20 1 -0.000000509 0.000000233 -0.000001331 21 1 0.000001290 -0.000000677 -0.000000662 22 1 0.000001049 0.000000157 0.000001560 23 1 -0.000000963 0.000000618 0.000000688 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018420 RMS 0.000003900 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2578 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.595001 0.707792 -0.966612 2 8 0 -1.677706 1.164647 -0.179728 3 6 0 -2.340791 -0.000169 0.377974 4 6 0 -0.594985 -0.707442 -0.966934 5 1 0 -0.364553 1.410048 -1.747334 6 1 0 -2.198462 -0.000344 1.466349 7 1 0 -3.382794 -0.000196 0.031041 8 1 0 -0.364413 -1.409492 -1.747774 9 8 0 -1.677517 -1.164706 -0.180110 10 6 0 1.096830 1.351086 0.114350 11 6 0 2.045067 0.697865 -0.685527 12 6 0 2.045277 -0.697077 -0.685937 13 6 0 1.097342 -1.351055 0.113623 14 6 0 0.723368 -0.771026 1.454532 15 6 0 0.722988 0.770177 1.454929 16 1 0 0.953634 2.427840 0.027118 17 1 0 2.645406 1.251637 -1.400460 18 1 0 2.645731 -1.250231 -1.401260 19 1 0 0.954266 -2.427746 0.025636 20 1 0 -0.267690 -1.160584 1.764206 21 1 0 1.443254 1.142634 2.212119 22 1 0 -0.268305 1.159096 1.764657 23 1 0 1.443944 -1.143514 2.211418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.414268 0.000000 3 C 2.314499 1.451726 0.000000 4 C 1.415234 2.301455 2.314487 0.000000 5 H 1.075080 2.059607 3.226633 2.268455 0.000000 6 H 2.998640 2.082777 1.097642 2.998665 3.959821 7 H 3.044396 2.075718 1.098240 3.044344 3.776398 8 H 2.268540 3.287811 3.226619 1.075058 2.819540 9 O 2.301450 2.329353 1.451736 1.414234 3.287768 10 C 2.108222 2.796300 3.703057 2.875579 2.367485 11 C 2.655008 3.785863 4.566622 3.003989 2.727803 12 C 3.003915 4.193193 4.566747 2.655193 3.372510 13 C 2.875723 3.757087 3.703449 2.108509 3.636480 14 C 3.128408 3.490385 3.338003 2.757824 4.024003 15 C 2.757689 2.931048 3.337665 3.128231 3.441899 16 H 2.518796 2.926156 4.107500 3.635430 2.433557 17 H 3.314247 4.493001 5.439854 3.811308 3.034019 18 H 3.811182 5.100576 5.440012 3.314437 4.032203 19 H 3.635434 4.458109 4.107879 2.518892 4.428472 20 H 3.324955 3.342712 2.750627 2.787756 4.352981 21 H 3.801040 3.932151 4.357647 4.205184 4.360842 22 H 2.787514 2.401473 2.749906 3.324495 3.522261 23 H 4.205295 4.559593 4.358094 3.801225 5.046094 6 7 8 9 10 6 H 0.000000 7 H 1.860847 0.000000 8 H 3.959801 3.776364 0.000000 9 O 2.082774 2.075726 2.059547 0.000000 10 C 3.809622 4.679737 3.636418 3.756717 0.000000 11 C 4.808909 5.519279 3.372672 4.193119 1.402018 12 C 4.809064 5.519389 2.727937 3.785992 2.394783 13 C 3.810067 4.680092 2.367476 2.796578 2.702141 14 C 3.021784 4.413736 3.441754 2.931089 2.537504 15 C 3.021375 4.413432 4.023768 3.489921 1.508100 16 H 4.231214 4.969907 4.428612 4.457834 1.089730 17 H 5.766205 6.321035 4.032524 5.100552 2.168554 18 H 5.766420 6.321169 3.034205 4.493216 3.385708 19 H 4.231741 4.970223 2.433257 2.926411 3.782561 20 H 2.272170 3.748898 3.522119 2.401665 3.300368 21 H 3.889045 5.417924 5.045965 4.559144 2.136375 22 H 2.271298 3.748256 4.352477 3.341863 2.150341 23 H 3.889613 5.418360 4.360746 3.932350 3.277380 11 12 13 14 15 11 C 0.000000 12 C 1.394942 0.000000 13 C 2.394764 1.401986 0.000000 14 C 2.912797 2.516847 1.508087 0.000000 15 C 2.516878 2.912832 2.537492 1.541203 0.000000 16 H 2.166080 3.386036 3.782615 3.510452 2.199929 17 H 1.085449 2.160598 3.385699 3.992040 3.475736 18 H 2.160589 1.085454 2.168535 3.475725 3.992092 19 H 3.386007 2.166069 1.089714 2.199949 3.510424 20 H 3.847580 3.401155 2.150353 1.108985 2.192015 21 H 2.992716 3.485068 3.277472 2.180429 1.109434 22 H 3.401151 3.847525 3.300267 2.192023 1.108987 23 H 3.484870 2.992587 2.136340 1.109439 2.180428 16 17 18 19 20 16 H 0.000000 17 H 2.506697 0.000000 18 H 4.293211 2.501868 0.000000 19 H 4.855586 4.293200 2.506716 0.000000 20 H 4.169639 4.931537 4.303049 2.474167 0.000000 21 H 2.581803 3.808908 4.497583 4.215143 2.903923 22 H 2.474244 4.303051 4.931479 4.169449 2.319680 23 H 4.214990 4.497325 3.808821 2.581991 1.769175 21 22 23 21 H 0.000000 22 H 1.769160 0.000000 23 H 2.286149 2.904033 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9037427 1.1009314 1.0258446 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.5213682265 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_PM6_EXO_IRC.chk" B after Tr= 0.036845 -0.000010 0.036629 Rot= 1.000000 0.000000 0.000001 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.669825033731E-02 A.U. after 16 cycles NFock= 15 Conv=0.24D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.09D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.17D-03 Max=3.77D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.74D-04 Max=8.53D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.39D-04 Max=2.35D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.56D-05 Max=5.62D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.13D-06 Max=8.86D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.47D-06 Max=1.70D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=3.49D-07 Max=4.47D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 41 RMS=9.95D-08 Max=1.26D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=1.74D-08 Max=1.53D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.62D-09 Max=1.99D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011892925 0.007603052 0.008262445 2 8 0.000113384 -0.000430805 -0.000652940 3 6 0.000799578 -0.000001350 -0.000464535 4 6 0.011898277 -0.007600321 0.008267053 5 1 -0.001242198 -0.000752580 -0.000851221 6 1 0.000012100 -0.000000277 -0.000027794 7 1 0.000077604 0.000000085 -0.000055226 8 1 -0.001238260 0.000756191 -0.000859898 9 8 0.000104943 0.000429282 -0.000647961 10 6 -0.015041361 -0.002745947 -0.005196311 11 6 0.002446610 -0.005240899 -0.002769322 12 6 0.002451584 0.005249897 -0.002777839 13 6 -0.015057132 0.002740513 -0.005187659 14 6 0.000560240 -0.000125560 0.000750693 15 6 0.000560203 0.000125223 0.000748587 16 1 0.000062424 -0.000075009 -0.000034191 17 1 0.000576137 0.000175083 0.000662593 18 1 0.000576971 -0.000175561 0.000663508 19 1 0.000069057 0.000068665 -0.000028149 20 1 0.000058888 0.000039763 0.000221338 21 1 0.000129941 0.000048582 -0.000124444 22 1 0.000060456 -0.000039516 0.000224321 23 1 0.000127630 -0.000048511 -0.000123051 ------------------------------------------------------------------- Cartesian Forces: Max 0.015057132 RMS 0.004084079 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 = 0.000014988 at pt 45 Maximum DWI gradient std dev = 0.024122463 at pt 32 Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25773 NET REACTION COORDINATE UP TO THIS POINT = 0.25773 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.581672 0.716007 -0.957114 2 8 0 -1.677672 1.164298 -0.180263 3 6 0 -2.339886 -0.000170 0.377436 4 6 0 -0.581645 -0.715657 -0.957433 5 1 0 -0.380712 1.402205 -1.761480 6 1 0 -2.198337 -0.000346 1.465988 7 1 0 -3.381852 -0.000194 0.030276 8 1 0 -0.380552 -1.401588 -1.761977 9 8 0 -1.677487 -1.164360 -0.180644 10 6 0 1.079990 1.347924 0.108371 11 6 0 2.047739 0.692042 -0.688551 12 6 0 2.047948 -0.691249 -0.688963 13 6 0 1.080491 -1.347898 0.107650 14 6 0 0.724037 -0.771165 1.455409 15 6 0 0.723663 0.770315 1.455806 16 1 0 0.954747 2.427468 0.026875 17 1 0 2.653671 1.254439 -1.391820 18 1 0 2.654009 -1.253037 -1.392611 19 1 0 0.955455 -2.427405 0.025455 20 1 0 -0.267094 -1.159966 1.767241 21 1 0 1.444950 1.143322 2.210666 22 1 0 -0.267687 1.158487 1.767723 23 1 0 1.445609 -1.144206 2.209984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.416220 0.000000 3 C 2.320614 1.451048 0.000000 4 C 1.431664 2.310736 2.320605 0.000000 5 H 1.076223 2.058871 3.221798 2.274248 0.000000 6 H 2.999699 2.082698 1.097716 2.999722 3.960740 7 H 3.054323 2.074752 1.098277 3.054278 3.766159 8 H 2.274305 3.281480 3.221808 1.076211 2.803792 9 O 2.310735 2.328658 1.451056 1.416194 3.281451 10 C 2.072607 2.778800 3.685825 2.855755 2.373382 11 C 2.643199 3.789468 4.568013 2.994591 2.748251 12 C 2.994524 4.193098 4.568138 2.643374 3.381010 13 C 2.855908 3.741855 3.686208 2.072878 3.632055 14 C 3.120389 3.491367 3.338275 2.744029 4.036382 15 C 2.743908 2.932294 3.337942 3.120202 3.459748 16 H 2.501583 2.927138 4.107424 3.634364 2.456182 17 H 3.308523 4.498503 5.444256 3.812773 3.060386 18 H 3.812666 5.106541 5.444422 3.308717 4.049186 19 H 3.634452 4.458252 4.107875 2.501765 4.432199 20 H 3.322702 3.344355 2.751936 2.778525 4.362282 21 H 3.784788 3.932906 4.358129 4.195204 4.379269 22 H 2.778329 2.404733 2.751253 3.322267 3.539413 23 H 4.195327 4.560412 4.358557 3.784962 5.058871 6 7 8 9 10 6 H 0.000000 7 H 1.860639 0.000000 8 H 3.960755 3.766148 0.000000 9 O 2.082692 2.074759 2.058867 0.000000 10 C 3.795838 4.661711 3.631970 3.741495 0.000000 11 C 4.811507 5.520540 3.381143 4.193031 1.414852 12 C 4.811662 5.520651 2.748373 3.789603 2.393932 13 C 3.796273 4.662059 2.373401 2.779072 2.695822 14 C 3.022340 4.414037 3.459643 2.932336 2.536090 15 C 3.021937 4.413736 4.036159 3.490911 1.508701 16 H 4.231698 4.969874 4.432233 4.457909 1.089836 17 H 5.769188 6.326452 4.049445 5.106513 2.176186 18 H 5.769409 6.326597 3.060565 4.498732 3.390499 19 H 4.232275 4.970272 2.456040 2.927482 3.778293 20 H 2.272701 3.750178 3.539299 2.404888 3.294844 21 H 3.890509 5.418463 5.058746 4.559975 2.143525 22 H 2.271860 3.749571 4.361824 3.343544 2.146059 23 H 3.891052 5.418880 4.379222 3.933095 3.280422 11 12 13 14 15 11 C 0.000000 12 C 1.383291 0.000000 13 C 2.393921 1.414833 0.000000 14 C 2.913714 2.521400 1.508687 0.000000 15 C 2.521422 2.913749 2.536075 1.541480 0.000000 16 H 2.172135 3.381406 3.778323 3.510725 2.200318 17 H 1.085372 2.155600 3.390496 3.991651 3.473943 18 H 2.155597 1.085374 2.176176 3.473933 3.991700 19 H 3.381396 2.172136 1.089829 2.200331 3.510705 20 H 3.849585 3.407646 2.146054 1.109390 2.191935 21 H 2.995407 3.483834 3.280500 2.180685 1.108694 22 H 3.407646 3.849545 3.294752 2.191943 1.109389 23 H 3.483658 2.995309 2.143504 1.108697 2.180684 16 17 18 19 20 16 H 0.000000 17 H 2.505002 0.000000 18 H 4.295178 2.507477 0.000000 19 H 4.854874 4.295182 2.505022 0.000000 20 H 4.170307 4.933547 4.304204 2.476862 0.000000 21 H 2.580363 3.801481 4.493102 4.214836 2.903938 22 H 2.476936 4.304214 4.933505 4.170156 2.318454 23 H 4.214709 4.492873 3.801416 2.580507 1.769073 21 22 23 21 H 0.000000 22 H 1.769054 0.000000 23 H 2.287528 2.904027 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9066428 1.1037085 1.0281330 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.6412948223 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_PM6_EXO_IRC.chk" B after Tr= -0.000089 0.000000 -0.000108 Rot= 1.000000 0.000000 0.000009 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106388532367E-01 A.U. after 15 cycles NFock= 14 Conv=0.71D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.07D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.09D-03 Max=3.63D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.31D-04 Max=8.48D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.17D-04 Max=2.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.21D-05 Max=5.11D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.48D-06 Max=8.11D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.28D-06 Max=2.11D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=3.31D-07 Max=4.67D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 37 RMS=7.89D-08 Max=9.38D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 4 RMS=1.41D-08 Max=1.16D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.09D-09 Max=1.52D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.023916972 0.014286310 0.016999428 2 8 0.000168012 -0.000858031 -0.001314147 3 6 0.001709902 -0.000000349 -0.001017667 4 6 0.023922925 -0.014287836 0.016991692 5 1 -0.002385574 -0.001391038 -0.001834325 6 1 0.000019339 -0.000000069 -0.000054731 7 1 0.000152720 0.000000041 -0.000121693 8 1 -0.002386228 0.001393772 -0.001835741 9 8 0.000167597 0.000856234 -0.001314853 10 6 -0.029920197 -0.005836228 -0.011170437 11 6 0.004409858 -0.008979776 -0.005143949 12 6 0.004406264 0.008984616 -0.005139653 13 6 -0.029922339 0.005832249 -0.011161668 14 6 0.001102485 -0.000215322 0.001511200 15 6 0.001106936 0.000215792 0.001511442 16 1 0.000148123 -0.000121120 -0.000051471 17 1 0.001232368 0.000415111 0.001371814 18 1 0.001233109 -0.000415557 0.001372172 19 1 0.000150195 0.000121014 -0.000049697 20 1 0.000105643 0.000107858 0.000497548 21 1 0.000278359 0.000128306 -0.000272424 22 1 0.000106731 -0.000107525 0.000498808 23 1 0.000276798 -0.000128453 -0.000271652 ------------------------------------------------------------------- Cartesian Forces: Max 0.029922339 RMS 0.008109356 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 = 0.000015070 at pt 13 Maximum DWI gradient std dev = 0.011049462 at pt 25 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 0.51540 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.568170 0.723933 -0.947387 2 8 0 -1.677595 1.163929 -0.180818 3 6 0 -2.338894 -0.000170 0.376848 4 6 0 -0.568140 -0.723584 -0.947711 5 1 0 -0.396187 1.393415 -1.774360 6 1 0 -2.198224 -0.000347 1.465610 7 1 0 -3.380810 -0.000194 0.029406 8 1 0 -0.396032 -1.392784 -1.774867 9 8 0 -1.677410 -1.163991 -0.181199 10 6 0 1.063070 1.344615 0.101966 11 6 0 2.050171 0.687146 -0.691403 12 6 0 2.050378 -0.686350 -0.691813 13 6 0 1.063570 -1.344590 0.101249 14 6 0 0.724652 -0.771273 1.456232 15 6 0 0.724280 0.770424 1.456629 16 1 0 0.955656 2.426862 0.026560 17 1 0 2.662250 1.257468 -1.382558 18 1 0 2.662592 -1.256069 -1.383348 19 1 0 0.956372 -2.426800 0.025148 20 1 0 -0.266379 -1.159208 1.770699 21 1 0 1.446919 1.144268 2.208680 22 1 0 -0.266966 1.157730 1.771188 23 1 0 1.447569 -1.145154 2.208002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.418467 0.000000 3 C 2.326669 1.450322 0.000000 4 C 1.447516 2.319853 2.326661 0.000000 5 H 1.077807 2.057679 3.216191 2.279167 0.000000 6 H 3.000702 2.082623 1.097812 3.000727 3.960721 7 H 3.064218 2.073721 1.098320 3.064175 3.755488 8 H 2.279220 3.274168 3.216203 1.077793 2.786200 9 O 2.319852 2.327920 1.450330 1.418443 3.274144 10 C 2.036500 2.761134 3.668428 2.835509 2.377480 11 C 2.631081 3.792658 4.569185 2.985197 2.766998 12 C 2.985131 4.193140 4.569309 2.631255 3.388659 13 C 2.835665 3.726421 3.668812 2.036772 3.625668 14 C 3.111979 3.492238 3.338410 2.729931 4.047083 15 C 2.729813 2.933441 3.338079 3.111793 3.476039 16 H 2.484066 2.927800 4.106974 3.632693 2.477660 17 H 3.302975 4.504129 5.448724 3.814325 3.086426 18 H 3.814222 5.112699 5.448893 3.303172 4.065561 19 H 3.632791 4.457975 4.107433 2.484258 4.434151 20 H 3.320435 3.346179 2.753453 2.769581 4.370375 21 H 3.768027 3.933531 4.358638 4.184750 4.395875 22 H 2.769396 2.408368 2.752780 3.320009 3.555721 23 H 4.184873 4.561246 4.359060 3.768199 5.069810 6 7 8 9 10 6 H 0.000000 7 H 1.860427 0.000000 8 H 3.960741 3.755477 0.000000 9 O 2.082618 2.073729 2.057681 0.000000 10 C 3.782128 4.643474 3.625581 3.726060 0.000000 11 C 4.813961 5.521554 3.388793 4.193075 1.426908 12 C 4.814114 5.521664 2.767124 3.792792 2.393675 13 C 3.782562 4.643821 2.377513 2.761406 2.689206 14 C 3.022850 4.414206 3.475947 2.933481 2.534867 15 C 3.022449 4.413907 4.046867 3.491784 1.509830 16 H 4.231922 4.969461 4.434173 4.457625 1.090175 17 H 5.772207 6.331977 4.065813 5.112668 2.183754 18 H 5.772429 6.332125 3.086610 4.504360 3.395318 19 H 4.232504 4.969868 2.477547 2.928152 3.773706 20 H 2.273338 3.751679 3.555616 2.408514 3.289565 21 H 3.892219 5.419040 5.069689 4.560813 2.150749 22 H 2.272505 3.751082 4.369930 3.345379 2.142482 23 H 3.892754 5.419451 4.395842 3.933717 3.283623 11 12 13 14 15 11 C 0.000000 12 C 1.373497 0.000000 13 C 2.393665 1.426890 0.000000 14 C 2.914846 2.525640 1.509814 0.000000 15 C 2.525661 2.914881 2.534849 1.541698 0.000000 16 H 2.177164 3.377360 3.773735 3.510754 2.200549 17 H 1.085174 2.151731 3.395316 3.991091 3.471876 18 H 2.151728 1.085176 2.183744 3.471867 3.991140 19 H 3.377352 2.177165 1.090165 2.200560 3.510733 20 H 3.851931 3.413931 2.142474 1.109741 2.191695 21 H 2.997225 3.482554 3.283693 2.181089 1.107948 22 H 3.413932 3.851894 3.289473 2.191702 1.109740 23 H 3.482385 2.997133 2.150730 1.107950 2.181089 16 17 18 19 20 16 H 0.000000 17 H 2.503110 0.000000 18 H 4.297144 2.513537 0.000000 19 H 4.853662 4.297149 2.503130 0.000000 20 H 4.170765 4.935608 4.305377 2.479690 0.000000 21 H 2.578378 3.792998 4.488000 4.214377 2.904000 22 H 2.479763 4.305388 4.935569 4.170620 2.316938 23 H 4.214257 4.487779 3.792938 2.578515 1.768911 21 22 23 21 H 0.000000 22 H 1.768893 0.000000 23 H 2.289422 2.904085 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9097309 1.1066128 1.0304441 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.7770770112 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_PM6_EXO_IRC.chk" B after Tr= -0.000061 0.000000 -0.000071 Rot= 1.000000 0.000000 0.000012 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.168402742171E-01 A.U. after 15 cycles NFock= 14 Conv=0.31D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.05D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.96D-03 Max=3.29D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.71D-04 Max=7.53D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.88D-05 Max=1.74D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.69D-05 Max=4.30D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.83D-06 Max=4.15D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=9.09D-07 Max=1.17D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 64 RMS=2.13D-07 Max=2.05D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 29 RMS=3.07D-08 Max=5.12D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=6.70D-09 Max=7.89D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.033039128 0.018545500 0.023836220 2 8 0.000391064 -0.001222265 -0.001840429 3 6 0.002569099 -0.000000294 -0.001514219 4 6 0.033045536 -0.018548553 0.023824890 5 1 -0.003057586 -0.001981492 -0.002304336 6 1 0.000024043 -0.000000068 -0.000079324 7 1 0.000223563 -0.000000003 -0.000188033 8 1 -0.003059011 0.001983636 -0.002305914 9 8 0.000392074 0.001220646 -0.001841454 10 6 -0.040971751 -0.008423641 -0.016349331 11 6 0.005338162 -0.010195267 -0.006525280 12 6 0.005334165 0.010200879 -0.006519044 13 6 -0.040973758 0.008421083 -0.016337734 14 6 0.001358212 -0.000226034 0.001897259 15 6 0.001362922 0.000226609 0.001897563 16 1 0.000134457 -0.000188698 -0.000092053 17 1 0.001748228 0.000624964 0.001982125 18 1 0.001749118 -0.000625670 0.001982329 19 1 0.000135424 0.000188430 -0.000091059 20 1 0.000163033 0.000170577 0.000772620 21 1 0.000445657 0.000224782 -0.000489558 22 1 0.000164043 -0.000170390 0.000773704 23 1 0.000444178 -0.000224732 -0.000488940 ------------------------------------------------------------------- Cartesian Forces: Max 0.040973758 RMS 0.011082980 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 = 0.000017971 at pt 19 Maximum DWI gradient std dev = 0.006532449 at pt 24 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 0.77307 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.554453 0.731357 -0.937369 2 8 0 -1.677432 1.163540 -0.181396 3 6 0 -2.337779 -0.000170 0.376198 4 6 0 -0.554421 -0.731010 -0.937696 5 1 0 -0.410529 1.383822 -1.785545 6 1 0 -2.198104 -0.000347 1.465200 7 1 0 -3.379654 -0.000194 0.028427 8 1 0 -0.410382 -1.383181 -1.786060 9 8 0 -1.677247 -1.163602 -0.181777 10 6 0 1.046105 1.341045 0.095006 11 6 0 2.052232 0.683247 -0.693992 12 6 0 2.052437 -0.682448 -0.694399 13 6 0 1.046604 -1.341021 0.094294 14 6 0 0.725171 -0.771350 1.456959 15 6 0 0.724801 0.770501 1.457356 16 1 0 0.956008 2.425921 0.026003 17 1 0 2.671048 1.260727 -1.372622 18 1 0 2.671395 -1.259332 -1.373412 19 1 0 0.956728 -2.425860 0.024595 20 1 0 -0.265500 -1.158343 1.774736 21 1 0 1.449327 1.145501 2.205908 22 1 0 -0.266083 1.156866 1.775230 23 1 0 1.449970 -1.146385 2.205233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.421041 0.000000 3 C 2.332561 1.449548 0.000000 4 C 1.462367 2.328618 2.332555 0.000000 5 H 1.079735 2.055933 3.209806 2.282995 0.000000 6 H 3.001552 2.082549 1.097924 3.001579 3.959633 7 H 3.074034 2.072646 1.098384 3.073992 3.744555 8 H 2.283048 3.265907 3.209818 1.079720 2.767003 9 O 2.328617 2.327142 1.449556 1.421017 3.265887 10 C 1.999826 2.743276 3.650836 2.814528 2.379094 11 C 2.618464 3.795238 4.569963 2.975593 2.783431 12 C 2.975527 4.193181 4.570085 2.618637 3.395037 13 C 2.814687 3.710687 3.651219 2.000099 3.616877 14 C 3.102962 3.492922 3.338327 2.715393 4.055664 15 C 2.715277 2.934401 3.337998 3.102776 3.490207 16 H 2.465994 2.927734 4.105800 3.629921 2.497019 17 H 3.297505 4.509739 5.453126 3.815734 3.111556 18 H 3.815635 5.118936 5.453297 3.297705 4.080977 19 H 3.630023 4.457020 4.106260 2.466190 4.433923 20 H 3.318128 3.348305 2.755289 2.761047 4.377127 21 H 3.750578 3.933976 4.359194 4.173553 4.409939 22 H 2.760870 2.412537 2.754623 3.317708 3.570923 23 H 4.173676 4.562060 4.359613 3.750749 5.078357 6 7 8 9 10 6 H 0.000000 7 H 1.860209 0.000000 8 H 3.959655 3.744541 0.000000 9 O 2.082544 2.072654 2.055938 0.000000 10 C 3.768508 4.625008 3.616790 3.710326 0.000000 11 C 4.816094 5.522170 3.395174 4.193117 1.437883 12 C 4.816246 5.522278 2.783564 3.795370 2.393823 13 C 3.768941 4.625355 2.379141 2.743548 2.682066 14 C 3.023251 4.414178 3.490128 2.934439 2.533797 15 C 3.022853 4.413882 4.055457 3.492470 1.511540 16 H 4.231606 4.968300 4.433943 4.456667 1.090795 17 H 5.775135 6.337496 4.081225 5.118902 2.191078 18 H 5.775359 6.337647 3.111747 4.509972 3.399967 19 H 4.232189 4.968710 2.496926 2.928090 3.768623 20 H 2.274142 3.753513 3.570828 2.412676 3.284622 21 H 3.894273 5.419695 5.078243 4.561629 2.157946 22 H 2.273316 3.752923 4.376694 3.347512 2.139839 23 H 3.894803 5.420102 4.409920 3.934158 3.286864 11 12 13 14 15 11 C 0.000000 12 C 1.365696 0.000000 13 C 2.393813 1.437864 0.000000 14 C 2.916082 2.529403 1.511523 0.000000 15 C 2.529423 2.916115 2.533776 1.541851 0.000000 16 H 2.181057 3.373884 3.768649 3.510479 2.200600 17 H 1.084876 2.149093 3.399964 3.990277 3.469435 18 H 2.149090 1.084879 2.191068 3.469426 3.990325 19 H 3.373877 2.181058 1.090785 2.200611 3.510458 20 H 3.854602 3.419933 2.139831 1.110034 2.191316 21 H 2.997764 3.480937 3.286927 2.181660 1.107201 22 H 3.419935 3.854566 3.284529 2.191324 1.110033 23 H 3.480772 2.997677 2.157927 1.107203 2.181661 16 17 18 19 20 16 H 0.000000 17 H 2.501038 0.000000 18 H 4.299069 2.520059 0.000000 19 H 4.851781 4.299074 2.501058 0.000000 20 H 4.170983 4.937721 4.306552 2.482627 0.000000 21 H 2.575815 3.783089 4.481986 4.213715 2.904176 22 H 2.482700 4.306565 4.937685 4.170842 2.315210 23 H 4.213598 4.481771 3.783032 2.575951 1.768703 21 22 23 21 H 0.000000 22 H 1.768684 0.000000 23 H 2.291886 2.904257 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9132000 1.1097326 1.0328530 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.9389377440 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_PM6_EXO_IRC.chk" B after Tr= -0.000028 0.000000 -0.000029 Rot= 1.000000 0.000000 0.000014 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.245757907007E-01 A.U. after 14 cycles NFock= 13 Conv=0.68D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.83D-03 Max=2.90D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.10D-04 Max=6.24D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.32D-05 Max=1.42D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.20D-05 Max=3.47D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.20D-06 Max=4.39D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.38D-07 Max=8.71D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.77D-07 Max=1.82D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 22 RMS=2.92D-08 Max=2.66D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.10D-09 Max=5.23D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.039074508 0.020271826 0.028643038 2 8 0.000818535 -0.001499462 -0.002224971 3 6 0.003345940 -0.000000346 -0.001933819 4 6 0.039082471 -0.020276819 0.028630237 5 1 -0.003253666 -0.002447732 -0.002309514 6 1 0.000031293 -0.000000076 -0.000101204 7 1 0.000288089 -0.000000029 -0.000245367 8 1 -0.003255644 0.002449822 -0.002311044 9 8 0.000820243 0.001497939 -0.002225903 10 6 -0.047977921 -0.010492201 -0.020506127 11 6 0.005239158 -0.009496244 -0.006920214 12 6 0.005235829 0.009502074 -0.006913876 13 6 -0.047982015 0.010491175 -0.020493196 14 6 0.001307837 -0.000174664 0.001887767 15 6 0.001312557 0.000175442 0.001887911 16 1 0.000007263 -0.000291167 -0.000166102 17 1 0.002086518 0.000783733 0.002463987 18 1 0.002087487 -0.000784643 0.002464131 19 1 0.000007584 0.000291030 -0.000165469 20 1 0.000232906 0.000215342 0.001035815 21 1 0.000629290 0.000326251 -0.000766708 22 1 0.000233869 -0.000215293 0.001036814 23 1 0.000627871 -0.000325955 -0.000766188 ------------------------------------------------------------------- Cartesian Forces: Max 0.047982015 RMS 0.012979587 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 = 0.000015275 at pt 45 Maximum DWI gradient std dev = 0.004539491 at pt 35 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 1.03074 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.540583 0.738241 -0.927079 2 8 0 -1.677156 1.163133 -0.181994 3 6 0 -2.336534 -0.000170 0.375487 4 6 0 -0.540547 -0.737896 -0.927411 5 1 0 -0.423400 1.373599 -1.794836 6 1 0 -2.197958 -0.000348 1.464754 7 1 0 -3.378374 -0.000194 0.027342 8 1 0 -0.423261 -1.372951 -1.795357 9 8 0 -1.676971 -1.163196 -0.182376 10 6 0 1.029134 1.337226 0.087537 11 6 0 2.053903 0.680215 -0.696308 12 6 0 2.054108 -0.679414 -0.696713 13 6 0 1.029631 -1.337201 0.086829 14 6 0 0.725578 -0.771395 1.457552 15 6 0 0.725210 0.770546 1.457949 16 1 0 0.955639 2.424615 0.025149 17 1 0 2.679954 1.264178 -1.362025 18 1 0 2.680305 -1.262786 -1.362814 19 1 0 0.956359 -2.424554 0.023743 20 1 0 -0.264418 -1.157432 1.779371 21 1 0 1.452238 1.147000 2.202242 22 1 0 -0.264997 1.155955 1.779869 23 1 0 1.452876 -1.147883 2.201568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423897 0.000000 3 C 2.338241 1.448737 0.000000 4 C 1.476137 2.336971 2.338237 0.000000 5 H 1.081857 2.053646 3.202753 2.285730 0.000000 6 H 3.002211 2.082474 1.098047 3.002239 3.957488 7 H 3.083709 2.071543 1.098469 3.083670 3.733566 8 H 2.285782 3.256825 3.202764 1.081841 2.746550 9 O 2.336969 2.326328 1.448745 1.423874 3.256808 10 C 1.962712 2.725246 3.633079 2.792874 2.377920 11 C 2.605376 3.797175 4.570296 2.965741 2.797245 12 C 2.965676 4.193119 4.570418 2.605547 3.399821 13 C 2.793034 3.694676 3.633461 1.962985 3.605607 14 C 3.093320 3.493371 3.337991 2.700416 4.061918 15 C 2.700302 2.935115 3.337664 3.093134 3.501940 16 H 2.447300 2.926749 4.103745 3.625937 2.513708 17 H 3.292059 4.515208 5.457351 3.816912 3.135300 18 H 3.816818 5.125123 5.457524 3.292260 4.095138 19 H 3.626041 4.455248 4.104206 2.447497 4.431358 20 H 3.315829 3.350792 2.757501 2.752986 4.382505 21 H 3.732435 3.934203 4.359797 4.161581 4.421086 22 H 2.752817 2.417261 2.756843 3.315413 3.584825 23 H 4.161704 4.562813 4.360212 3.732605 5.084244 6 7 8 9 10 6 H 0.000000 7 H 1.859982 0.000000 8 H 3.957513 3.733548 0.000000 9 O 2.082469 2.071552 2.053654 0.000000 10 C 3.754990 4.606348 3.605523 3.694315 0.000000 11 C 4.817850 5.522342 3.399962 4.193055 1.447836 12 C 4.818000 5.522450 2.797386 3.797306 2.394255 13 C 3.755420 4.606694 2.377982 2.725517 2.674427 14 C 3.023512 4.413918 3.501874 2.935152 2.532858 15 C 3.023116 4.413623 4.061719 3.492921 1.513778 16 H 4.230612 4.966223 4.431378 4.454895 1.091654 17 H 5.777866 6.342895 4.095384 5.125087 2.198130 18 H 5.778091 6.343049 3.135499 4.515441 3.404401 19 H 4.231194 4.966634 2.513632 2.927104 3.763025 20 H 2.275171 3.755733 3.584740 2.417394 3.280076 21 H 3.896694 5.420429 5.084137 4.562385 2.164990 22 H 2.274351 3.755149 4.382083 3.350005 2.138135 23 H 3.897219 5.420832 4.421081 3.934383 3.290053 11 12 13 14 15 11 C 0.000000 12 C 1.359629 0.000000 13 C 2.394244 1.447817 0.000000 14 C 2.917316 2.532648 1.513759 0.000000 15 C 2.532668 2.917348 2.532833 1.541941 0.000000 16 H 2.183945 3.370862 3.763049 3.509869 2.200444 17 H 1.084497 2.147528 3.404397 3.989130 3.466548 18 H 2.147525 1.084499 2.198120 3.466539 3.989178 19 H 3.370856 2.183946 1.091643 2.200456 3.509850 20 H 3.857531 3.425647 2.138125 1.110263 2.190839 21 H 2.996912 3.478789 3.290110 2.182392 1.106463 22 H 3.425650 3.857497 3.279981 2.190846 1.110262 23 H 3.478629 2.996828 2.164971 1.106465 2.182393 16 17 18 19 20 16 H 0.000000 17 H 2.498825 0.000000 18 H 4.300912 2.526964 0.000000 19 H 4.849169 4.300916 2.498847 0.000000 20 H 4.170958 4.939828 4.307647 2.485584 0.000000 21 H 2.572672 3.771607 4.474913 4.212809 2.904503 22 H 2.485657 4.307662 4.939795 4.170820 2.313388 23 H 4.212693 4.474702 3.771553 2.572808 1.768457 21 22 23 21 H 0.000000 22 H 1.768439 0.000000 23 H 2.294883 2.904581 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9171129 1.1130901 1.0353802 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.1304108560 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_PM6_EXO_IRC.chk" B after Tr= 0.000010 0.000000 0.000014 Rot= 1.000000 0.000000 0.000015 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.332432092251E-01 A.U. after 14 cycles NFock= 13 Conv=0.42D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.78D-03 Max=2.54D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.59D-04 Max=4.99D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.16D-05 Max=1.17D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.81D-05 Max=2.76D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.65D-06 Max=3.99D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.11D-07 Max=7.50D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 61 RMS=1.34D-07 Max=1.12D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.09D-08 Max=1.72D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.26D-09 Max=3.45D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.042714074 0.020303272 0.031861919 2 8 0.001403645 -0.001697259 -0.002493315 3 6 0.004035821 -0.000000446 -0.002273311 4 6 0.042724180 -0.020310213 0.031849266 5 1 -0.003107729 -0.002769226 -0.002032578 6 1 0.000042352 -0.000000086 -0.000120099 7 1 0.000345641 -0.000000050 -0.000292929 8 1 -0.003110043 0.002771312 -0.002033990 9 8 0.001405765 0.001695734 -0.002494020 10 6 -0.052001795 -0.012076572 -0.023666973 11 6 0.004502607 -0.007968204 -0.006685611 12 6 0.004500126 0.007973726 -0.006679788 13 6 -0.052009032 0.012077531 -0.023654062 14 6 0.001062713 -0.000095686 0.001579319 15 6 0.001067437 0.000096781 0.001579290 16 1 -0.000195915 -0.000405482 -0.000262199 17 1 0.002279931 0.000895500 0.002837910 18 1 0.002280938 -0.000896587 0.002838024 19 1 -0.000196058 0.000405457 -0.000261771 20 1 0.000310951 0.000237210 0.001273875 21 1 0.000816943 0.000418661 -0.001072087 22 1 0.000311865 -0.000237268 0.001274802 23 1 0.000815581 -0.000418104 -0.001071672 ------------------------------------------------------------------- Cartesian Forces: Max 0.052009032 RMS 0.014096847 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 = 0.000010984 at pt 45 Maximum DWI gradient std dev = 0.003257420 at pt 35 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 1.28841 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.526627 0.744576 -0.916545 2 8 0 -1.676743 1.162710 -0.182612 3 6 0 -2.335152 -0.000171 0.374720 4 6 0 -0.526587 -0.744233 -0.916881 5 1 0 -0.434561 1.362940 -1.802192 6 1 0 -2.197770 -0.000348 1.464267 7 1 0 -3.376960 -0.000194 0.026155 8 1 0 -0.434432 -1.362283 -1.802719 9 8 0 -1.676557 -1.162773 -0.182994 10 6 0 1.012186 1.333185 0.079623 11 6 0 2.055184 0.677895 -0.698356 12 6 0 2.055387 -0.677092 -0.698759 13 6 0 1.012680 -1.333160 0.078919 14 6 0 0.725866 -0.771411 1.457979 15 6 0 0.725499 0.770563 1.458375 16 1 0 0.954441 2.422944 0.023955 17 1 0 2.688877 1.267782 -1.350766 18 1 0 2.689232 -1.266395 -1.351554 19 1 0 0.955160 -2.422884 0.022550 20 1 0 -0.263094 -1.156532 1.784593 21 1 0 1.455692 1.148737 2.197613 22 1 0 -0.263670 1.155055 1.785094 23 1 0 1.456325 -1.149617 2.196941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.426977 0.000000 3 C 2.343667 1.447899 0.000000 4 C 1.488808 2.344875 2.343665 0.000000 5 H 1.084076 2.050890 3.195193 2.287449 0.000000 6 H 3.002649 2.082398 1.098175 3.002680 3.954392 7 H 3.093181 2.070427 1.098573 3.093144 3.722727 8 H 2.287500 3.247102 3.195204 1.084061 2.725224 9 O 2.344870 2.325483 1.447907 1.426954 3.247089 10 C 1.925294 2.707059 3.615189 2.770652 2.373856 11 C 2.591871 3.798462 4.570154 2.955629 2.808304 12 C 2.955565 4.192860 4.570275 2.592041 3.402814 13 C 2.770812 3.678418 3.615569 1.925564 3.591942 14 C 3.083069 3.493550 3.337378 2.685021 4.065804 15 C 2.684910 2.935538 3.337053 3.082883 3.511118 16 H 2.427967 2.924720 4.100724 3.620722 2.527400 17 H 3.286603 4.520427 5.461307 3.817810 3.157326 18 H 3.817719 5.131151 5.461481 3.286805 4.107866 19 H 3.620827 4.452581 4.101184 2.428163 4.426451 20 H 3.313579 3.353681 2.760134 2.745429 4.386590 21 H 3.713612 3.934185 4.360439 4.148836 4.429152 22 H 2.745267 2.422539 2.759481 3.313169 3.597366 23 H 4.148958 4.563468 4.360850 3.713780 5.087382 6 7 8 9 10 6 H 0.000000 7 H 1.859747 0.000000 8 H 3.954419 3.722706 0.000000 9 O 2.082394 2.070436 2.050899 0.000000 10 C 3.741573 4.587523 3.591861 3.678059 0.000000 11 C 4.819187 5.522038 3.402959 4.192797 1.456881 12 C 4.819337 5.522145 2.808454 3.798593 2.394862 13 C 3.742001 4.587867 2.373930 2.707328 2.666346 14 C 3.023612 4.413398 3.511064 2.935573 2.532029 15 C 3.023217 4.413105 4.065613 3.493101 1.516473 16 H 4.228862 4.963128 4.426472 4.452229 1.092706 17 H 5.780302 6.348075 4.108110 5.131112 2.204900 18 H 5.780529 6.348231 3.157534 4.520662 3.408602 19 H 4.229444 4.963537 2.527339 2.925074 3.756935 20 H 2.276475 3.758375 3.597290 2.422666 3.275966 21 H 3.899484 5.421236 5.087282 4.563042 2.171773 22 H 2.275660 3.757797 4.386177 3.352901 2.137328 23 H 3.900005 5.421635 4.429161 3.934363 3.293114 11 12 13 14 15 11 C 0.000000 12 C 1.354987 0.000000 13 C 2.394851 1.456862 0.000000 14 C 2.918450 2.535358 1.516453 0.000000 15 C 2.535377 2.918482 2.532000 1.541974 0.000000 16 H 2.185993 3.368178 3.756958 3.508928 2.200077 17 H 1.084054 2.146849 3.408598 3.987576 3.463142 18 H 2.146846 1.084056 2.204890 3.463133 3.987624 19 H 3.368172 2.185995 1.092695 2.200089 3.508908 20 H 3.860643 3.431072 2.137316 1.110423 2.190304 21 H 2.994614 3.475954 3.293165 2.183271 1.105744 22 H 3.431076 3.860611 3.275869 2.190310 1.110421 23 H 3.475798 2.994533 2.171756 1.105746 2.183272 16 17 18 19 20 16 H 0.000000 17 H 2.496503 0.000000 18 H 4.302644 2.534177 0.000000 19 H 4.845828 4.302649 2.496525 0.000000 20 H 4.170718 4.941853 4.308563 2.488490 0.000000 21 H 2.568978 3.758445 4.466662 4.211639 2.905009 22 H 2.488563 4.308579 4.941822 4.170582 2.311587 23 H 4.211525 4.466455 3.758392 2.569115 1.768186 21 22 23 21 H 0.000000 22 H 1.768168 0.000000 23 H 2.298353 2.905084 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9215027 1.1166967 1.0380383 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.3534380303 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_PM6_EXO_IRC.chk" B after Tr= 0.000050 0.000000 0.000055 Rot= 1.000000 0.000000 0.000017 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.424263881880E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.01D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.76D-03 Max=2.22D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.17D-04 Max=3.92D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=6.25D-05 Max=9.67D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.52D-05 Max=2.22D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.20D-06 Max=3.12D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.91D-07 Max=5.54D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 54 RMS=9.48D-08 Max=7.41D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.48D-08 Max=9.53D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.49D-09 Max=1.99D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.044554630 0.019370363 0.033865730 2 8 0.002094839 -0.001829336 -0.002670910 3 6 0.004638437 -0.000000573 -0.002534682 4 6 0.044567225 -0.019379205 0.033854333 5 1 -0.002748021 -0.002956530 -0.001621044 6 1 0.000057026 -0.000000095 -0.000135963 7 1 0.000396819 -0.000000073 -0.000332071 8 1 -0.002750461 0.002958585 -0.001622257 9 8 0.002097269 0.001827721 -0.002671339 10 6 -0.053949875 -0.013188234 -0.025881959 11 6 0.003457093 -0.006320265 -0.006118524 12 6 0.003455328 0.006325193 -0.006113347 13 6 -0.053960954 0.013191420 -0.025870184 14 6 0.000723384 -0.000012156 0.001068131 15 6 0.000728158 0.000013664 0.001068010 16 1 -0.000436005 -0.000512809 -0.000367392 17 1 0.002365027 0.000967727 0.003127444 18 1 0.002366039 -0.000968974 0.003127553 19 1 -0.000436507 0.000512892 -0.000367092 20 1 0.000393288 0.000236219 0.001476409 21 1 0.000997208 0.000493243 -0.001379199 22 1 0.000394147 -0.000236344 0.001477260 23 1 0.000995908 -0.000492435 -0.001378906 ------------------------------------------------------------------- Cartesian Forces: Max 0.053960954 RMS 0.014668945 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 = 0.000007962 at pt 45 Maximum DWI gradient std dev = 0.002425195 at pt 47 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 1.54608 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.512651 0.750381 -0.905797 2 8 0 -1.676170 1.162273 -0.183248 3 6 0 -2.333628 -0.000171 0.373900 4 6 0 -0.512608 -0.750041 -0.906136 5 1 0 -0.443890 1.352016 -1.807699 6 1 0 -2.197527 -0.000348 1.463740 7 1 0 -3.375402 -0.000195 0.024863 8 1 0 -0.443770 -1.351352 -1.808230 9 8 0 -1.675983 -1.162337 -0.183629 10 6 0 0.995281 1.328964 0.071342 11 6 0 2.056083 0.676130 -0.700148 12 6 0 2.056286 -0.675327 -0.700550 13 6 0 0.995771 -1.328938 0.070641 14 6 0 0.726036 -0.771402 1.458214 15 6 0 0.725670 0.770554 1.458611 16 1 0 0.952362 2.420937 0.022398 17 1 0 2.697748 1.271507 -1.338827 18 1 0 2.698106 -1.270125 -1.339615 19 1 0 0.953079 -2.420877 0.020994 20 1 0 -0.261498 -1.155695 1.790372 21 1 0 1.459710 1.150670 2.191984 22 1 0 -0.262071 1.154217 1.790876 23 1 0 1.460338 -1.151547 2.191313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430212 0.000000 3 C 2.348810 1.447045 0.000000 4 C 1.500422 2.352315 2.348811 0.000000 5 H 1.086334 2.047769 3.187302 2.288270 0.000000 6 H 3.002849 2.082323 1.098305 3.002882 3.950499 7 H 3.102391 2.069307 1.098690 3.102357 3.712212 8 H 2.288320 3.236925 3.187310 1.086318 2.703367 9 O 2.352308 2.324609 1.447054 1.430191 3.236916 10 C 1.887702 2.688726 3.597190 2.747990 2.366968 11 C 2.578023 3.799109 4.569521 2.945262 2.816622 12 C 2.945201 4.192326 4.569642 2.578190 3.403936 13 C 2.748151 3.661947 3.597566 1.887967 3.576073 14 C 3.072249 3.493435 3.336477 2.669241 4.067409 15 C 2.669133 2.935639 3.336153 3.072063 3.517776 16 H 2.408022 2.921593 4.096712 3.614335 2.537985 17 H 3.281121 4.525312 5.464919 3.818411 3.177454 18 H 3.818325 5.136929 5.465095 3.281322 4.119086 19 H 3.614440 4.449002 4.097170 2.408215 4.419316 20 H 3.311424 3.356999 2.763214 2.738388 4.389533 21 H 3.694142 3.933904 4.361109 4.135346 4.434151 22 H 2.738233 2.428354 2.762568 3.311018 3.608590 23 H 4.135469 4.563987 4.361517 3.694307 5.087829 6 7 8 9 10 6 H 0.000000 7 H 1.859504 0.000000 8 H 3.950527 3.712186 0.000000 9 O 2.082319 2.069316 2.047780 0.000000 10 C 3.728252 4.568554 3.575996 3.661590 0.000000 11 C 4.820086 5.521239 3.404085 4.192263 1.465159 12 C 4.820235 5.521346 2.816779 3.799239 2.395565 13 C 3.728675 4.568895 2.367052 2.688992 2.657902 14 C 3.023536 4.412601 3.517733 2.935673 2.531293 15 C 3.023143 4.412310 4.067225 3.492987 1.519548 16 H 4.226333 4.958975 4.419338 4.448652 1.093912 17 H 5.782362 6.352954 4.119328 5.136887 2.211396 18 H 5.782591 6.353111 3.177669 4.525548 3.412576 19 H 4.226912 4.959381 2.537938 2.921945 3.750416 20 H 2.278096 3.761462 3.608523 2.428476 3.272322 21 H 3.902635 5.422104 5.087736 4.563563 2.178212 22 H 2.277285 3.760890 4.389129 3.356224 2.137351 23 H 3.903152 5.422499 4.434173 3.934079 3.295981 11 12 13 14 15 11 C 0.000000 12 C 1.351457 0.000000 13 C 2.395553 1.465140 0.000000 14 C 2.919401 2.537530 1.519527 0.000000 15 C 2.537549 2.919432 2.531260 1.541956 0.000000 16 H 2.187378 3.365732 3.750437 3.507681 2.199514 17 H 1.083567 2.146866 3.412571 3.985545 3.459148 18 H 2.146863 1.083569 2.211386 3.459138 3.985592 19 H 3.365727 2.187381 1.093901 2.199527 3.507661 20 H 3.863866 3.436215 2.137338 1.110510 2.189749 21 H 2.990866 3.472308 3.296026 2.184275 1.105051 22 H 3.436220 3.863834 3.272221 2.189755 1.110509 23 H 3.472155 2.990787 2.178196 1.105053 2.184276 16 17 18 19 20 16 H 0.000000 17 H 2.494092 0.000000 18 H 4.304258 2.541632 0.000000 19 H 4.841814 4.304263 2.494115 0.000000 20 H 4.170311 4.943717 4.309196 2.491301 0.000000 21 H 2.564778 3.743523 4.457137 4.210204 2.905713 22 H 2.491374 4.309214 4.943689 4.170176 2.309912 23 H 4.210092 4.456934 3.743472 2.564916 1.767906 21 22 23 21 H 0.000000 22 H 1.767888 0.000000 23 H 2.302218 2.905786 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9263741 1.1205550 1.0408324 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.6085235293 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_PM6_EXO_IRC.chk" B after Tr= 0.000092 0.000000 0.000093 Rot= 1.000000 0.000000 0.000018 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.518310816181E-01 A.U. after 12 cycles NFock= 11 Conv=0.98D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.91D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.86D-04 Max=3.11D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.51D-05 Max=8.03D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.28D-05 Max=1.79D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.83D-06 Max=2.68D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.36D-07 Max=3.85D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=6.74D-08 Max=5.55D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.06D-08 Max=7.82D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.93D-09 Max=1.55D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.044979414 0.017915596 0.034882312 2 8 0.002846770 -0.001905634 -0.002776037 3 6 0.005156128 -0.000000719 -0.002723697 4 6 0.044994702 -0.017926250 0.034872965 5 1 -0.002272349 -0.003029998 -0.001171689 6 1 0.000074699 -0.000000102 -0.000148939 7 1 0.000442372 -0.000000099 -0.000364212 8 1 -0.002274727 0.003031965 -0.001172629 9 8 0.002849498 0.001903835 -0.002776171 10 6 -0.054370205 -0.013838817 -0.027204607 11 6 0.002296266 -0.004858698 -0.005392423 12 6 0.002294950 0.004862904 -0.005387834 13 6 -0.054385635 0.013844345 -0.027194890 14 6 0.000357283 0.000063896 0.000433164 15 6 0.000362171 -0.000061905 0.000433095 16 1 -0.000683099 -0.000600818 -0.000471905 17 1 0.002369193 0.001007345 0.003348872 18 1 0.002370178 -0.001008741 0.003348999 19 1 -0.000683896 0.000601018 -0.000471695 20 1 0.000476670 0.000215390 0.001638001 21 1 0.001161690 0.000545795 -0.001669795 22 1 0.000477468 -0.000215545 0.001638767 23 1 0.001160459 -0.000544762 -0.001669651 ------------------------------------------------------------------- Cartesian Forces: Max 0.054385635 RMS 0.014829208 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 = 0.000006225 at pt 45 Maximum DWI gradient std dev = 0.001905053 at pt 47 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 1.80376 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.498721 0.755690 -0.894863 2 8 0 -1.675417 1.161824 -0.183901 3 6 0 -2.331954 -0.000171 0.373032 4 6 0 -0.498672 -0.755354 -0.895204 5 1 0 -0.451361 1.340955 -1.811520 6 1 0 -2.197213 -0.000349 1.463170 7 1 0 -3.373684 -0.000195 0.023463 8 1 0 -0.451249 -1.340284 -1.812054 9 8 0 -1.675230 -1.161888 -0.184283 10 6 0 0.978429 1.324605 0.062771 11 6 0 2.056616 0.674786 -0.701702 12 6 0 2.056818 -0.673982 -0.702102 13 6 0 0.978913 -1.324577 0.062073 14 6 0 0.726093 -0.771370 1.458241 15 6 0 0.725729 0.770524 1.458638 16 1 0 0.949388 2.418642 0.020464 17 1 0 2.706524 1.275333 -1.326169 18 1 0 2.706886 -1.273956 -1.326957 19 1 0 0.950101 -2.418580 0.019061 20 1 0 -0.259598 -1.154965 1.796680 21 1 0 1.464307 1.152759 2.185328 22 1 0 -0.260168 1.153487 1.797186 23 1 0 1.464931 -1.153632 2.184656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433536 0.000000 3 C 2.353641 1.446184 0.000000 4 C 1.511044 2.359290 2.353646 0.000000 5 H 1.088595 2.044393 3.179232 2.288315 0.000000 6 H 3.002796 2.082248 1.098433 3.002832 3.945971 7 H 3.111285 2.068187 1.098817 3.111255 3.702136 8 H 2.288362 3.226455 3.179238 1.088580 2.681240 9 O 2.359280 2.323712 1.446193 1.433516 3.226450 10 C 1.850054 2.670252 3.579097 2.725027 2.357443 11 C 2.563903 3.799130 4.568388 2.934661 2.822308 12 C 2.934603 4.191455 4.568507 2.564067 3.403196 13 C 2.725186 3.645293 3.579468 1.850312 3.558244 14 C 3.060912 3.493010 3.335278 2.653113 4.066898 15 C 2.653010 2.935396 3.334956 3.060724 3.522054 16 H 2.387520 2.917355 4.091719 3.606878 2.545520 17 H 3.275614 4.529797 5.468131 3.818730 3.195639 18 H 3.818649 5.142390 5.468308 3.275814 4.128811 19 H 3.606983 4.444528 4.092173 2.387707 4.410128 20 H 3.309408 3.360767 2.766764 2.731865 4.391525 21 H 3.674060 3.933344 4.361796 4.121148 4.436214 22 H 2.731717 2.434688 2.766124 3.309006 3.618626 23 H 4.121271 4.564338 4.362200 3.674221 5.085722 6 7 8 9 10 6 H 0.000000 7 H 1.859258 0.000000 8 H 3.945998 3.702105 0.000000 9 O 2.082244 2.068196 2.044405 0.000000 10 C 3.715013 4.549454 3.558172 3.644941 0.000000 11 C 4.820532 5.519929 3.403348 4.191392 1.472810 12 C 4.820681 5.520035 2.822473 3.799259 2.396310 13 C 3.715431 4.549789 2.357534 2.670512 2.649182 14 C 3.023279 4.411515 3.522020 2.935428 2.530637 15 C 3.022888 4.411226 4.066720 3.492564 1.522927 16 H 4.223033 4.953759 4.410151 4.444180 1.095239 17 H 5.783978 6.357468 4.129052 5.142345 2.217633 18 H 5.784208 6.357627 3.195862 4.530033 3.416347 19 H 4.223609 4.954162 2.545483 2.917702 3.743547 20 H 2.280070 3.765013 3.618567 2.434805 3.269162 21 H 3.906136 5.423018 5.085635 4.563917 2.184228 22 H 2.279264 3.764446 4.391130 3.359997 2.138130 23 H 3.906648 5.423409 4.436246 3.933516 3.298597 11 12 13 14 15 11 C 0.000000 12 C 1.348768 0.000000 13 C 2.396299 1.472792 0.000000 14 C 2.920105 2.539173 1.522905 0.000000 15 C 2.539191 2.920136 2.530601 1.541894 0.000000 16 H 2.188266 3.363454 3.743566 3.506172 2.198786 17 H 1.083050 2.147418 3.416341 3.982969 3.454494 18 H 2.147415 1.083051 2.217624 3.454484 3.983016 19 H 3.363449 2.188269 1.095227 2.198799 3.506153 20 H 3.867137 3.441081 2.138115 1.110528 2.189212 21 H 2.985670 3.467752 3.298638 2.185381 1.104392 22 H 3.441087 3.867106 3.269058 2.189217 1.110526 23 H 3.467603 2.985594 2.184215 1.104393 2.185383 16 17 18 19 20 16 H 0.000000 17 H 2.491606 0.000000 18 H 4.305766 2.549289 0.000000 19 H 4.837222 4.305770 2.491630 0.000000 20 H 4.169803 4.945343 4.309442 2.493997 0.000000 21 H 2.560124 3.726760 4.446245 4.208513 2.906629 22 H 2.494069 4.309461 4.945317 4.169669 2.308453 23 H 4.208402 4.446046 3.726709 2.560263 1.767633 21 22 23 21 H 0.000000 22 H 1.767617 0.000000 23 H 2.306391 2.906699 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9317134 1.1246647 1.0437634 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.8953779661 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_PM6_EXO_IRC.chk" B after Tr= 0.000135 0.000000 0.000126 Rot= 1.000000 0.000000 0.000020 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.612276569768E-01 A.U. after 13 cycles NFock= 12 Conv=0.31D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.88D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.72D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.71D-04 Max=3.07D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.97D-05 Max=6.66D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.10D-05 Max=1.44D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.53D-06 Max=2.42D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 68 RMS=3.96D-07 Max=3.43D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=5.48D-08 Max=4.67D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=8.25D-09 Max=7.98D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.044206590 0.016174490 0.035025904 2 8 0.003619031 -0.001931633 -0.002819865 3 6 0.005590934 -0.000000897 -0.002847023 4 6 0.044224706 -0.016186845 0.035019219 5 1 -0.001751530 -0.003011433 -0.000743328 6 1 0.000094702 -0.000000106 -0.000159202 7 1 0.000482614 -0.000000129 -0.000390299 8 1 -0.001753703 0.003013262 -0.000743953 9 8 0.003622064 0.001929560 -0.002819673 10 6 -0.053548637 -0.014035186 -0.027675646 11 6 0.001123726 -0.003666165 -0.004596789 12 6 0.001122563 0.003669598 -0.004592708 13 6 -0.053568754 0.014043098 -0.027668733 14 6 0.000007340 0.000127068 -0.000262850 15 6 0.000012427 -0.000124536 -0.000262697 16 1 -0.000915816 -0.000661818 -0.000568305 17 1 0.002311205 0.001019846 0.003511025 18 1 0.002312122 -0.001021378 0.003511197 19 1 -0.000916873 0.000662140 -0.000568180 20 1 0.000558272 0.000178838 0.001756485 21 1 0.001304584 0.000574839 -0.001930847 22 1 0.000559002 -0.000178989 0.001757154 23 1 0.001303430 -0.000573621 -0.001930883 ------------------------------------------------------------------- Cartesian Forces: Max 0.053568754 RMS 0.014643187 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= -0.0010582336 Current lowest Hessian eigenvalue = 0.0006211869 Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005342 at pt 67 Maximum DWI gradient std dev = 0.001579356 at pt 47 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 2.06145 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.484894 0.760537 -0.883770 2 8 0 -1.674464 1.161365 -0.184573 3 6 0 -2.330117 -0.000171 0.372114 4 6 0 -0.484839 -0.760205 -0.884113 5 1 0 -0.457022 1.329834 -1.813857 6 1 0 -2.196812 -0.000349 1.462553 7 1 0 -3.371785 -0.000195 0.021943 8 1 0 -0.456917 -1.329156 -1.814393 9 8 0 -1.674276 -1.161430 -0.184955 10 6 0 0.961637 1.320156 0.053986 11 6 0 2.056791 0.673755 -0.703031 12 6 0 2.056993 -0.672950 -0.703430 13 6 0 0.962114 -1.320125 0.053290 14 6 0 0.726046 -0.771321 1.458043 15 6 0 0.725683 0.770475 1.458440 16 1 0 0.945517 2.416113 0.018147 17 1 0 2.715184 1.279251 -1.312720 18 1 0 2.715550 -1.277880 -1.313507 19 1 0 0.946225 -2.416050 0.016744 20 1 0 -0.257357 -1.154382 1.803499 21 1 0 1.469508 1.154963 2.177608 22 1 0 -0.257924 1.152904 1.804008 23 1 0 1.470128 -1.155830 2.176936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.436877 0.000000 3 C 2.358129 1.445319 0.000000 4 C 1.520742 2.365797 2.358137 0.000000 5 H 1.090843 2.040861 3.171099 2.287675 0.000000 6 H 3.002473 2.082174 1.098556 3.002512 3.940954 7 H 3.119803 2.067068 1.098951 3.119778 3.692558 8 H 2.287719 3.215809 3.171103 1.090828 2.658990 9 O 2.365783 2.322794 1.445328 1.436860 3.215809 10 C 1.812460 2.651632 3.560915 2.701893 2.345533 11 C 2.549580 3.798529 4.566736 2.923852 2.825531 12 C 2.923798 4.190190 4.566855 2.549739 3.400656 13 C 2.702049 3.628486 3.561279 1.812707 3.538710 14 C 3.049107 3.492264 3.333773 2.636676 4.064460 15 C 2.636578 2.934790 3.333454 3.048918 3.524146 16 H 2.366529 2.912007 4.085768 3.598470 2.550168 17 H 3.270101 4.533831 5.470892 3.818800 3.211945 18 H 3.818724 5.147487 5.471070 3.270298 4.137116 19 H 3.598573 4.439193 4.086218 2.366708 4.399073 20 H 3.307583 3.365012 2.770812 2.725873 4.392774 21 H 3.653395 3.932493 4.362487 4.106273 4.435526 22 H 2.725732 2.441538 2.770178 3.307184 3.627656 23 H 4.106397 4.564491 4.362888 3.653551 5.081227 6 7 8 9 10 6 H 0.000000 7 H 1.859010 0.000000 8 H 3.940982 3.692522 0.000000 9 O 2.082170 2.067077 2.040873 0.000000 10 C 3.701836 4.530221 3.538643 3.628140 0.000000 11 C 4.820509 5.518082 3.400810 4.190127 1.479957 12 C 4.820657 5.518188 2.825702 3.798657 2.397072 13 C 3.702248 4.530549 2.345628 2.651885 2.640282 14 C 3.022832 4.410129 3.524120 2.934820 2.530051 15 C 3.022444 4.409842 4.064287 3.491820 1.526536 16 H 4.218984 4.947490 4.399098 4.438848 1.096661 17 H 5.785086 6.361565 4.137354 5.147440 2.223621 18 H 5.785317 6.361725 3.212174 4.534067 3.419948 19 H 4.219556 4.947887 2.550139 2.912349 3.736424 20 H 2.282438 3.769052 3.627605 2.441651 3.266509 21 H 3.909981 5.423966 5.081145 4.564072 2.189747 22 H 2.281637 3.768491 4.392385 3.364248 2.139598 23 H 3.910489 5.424353 4.435567 3.932662 3.300907 11 12 13 14 15 11 C 0.000000 12 C 1.346705 0.000000 13 C 2.397060 1.479940 0.000000 14 C 2.920509 2.540289 1.526514 0.000000 15 C 2.540307 2.920538 2.530011 1.541796 0.000000 16 H 2.188798 3.361303 3.736440 3.504455 2.197930 17 H 1.082510 2.148380 3.419941 3.979780 3.449101 18 H 2.148377 1.082512 2.223613 3.449090 3.979826 19 H 3.361298 2.188802 1.096649 2.197944 3.504435 20 H 3.870408 3.445677 2.139582 1.110476 2.188723 21 H 2.979017 3.462193 3.300945 2.186568 1.103770 22 H 3.445683 3.870378 3.266401 2.188727 1.110474 23 H 3.462047 2.978942 2.189736 1.103772 2.186570 16 17 18 19 20 16 H 0.000000 17 H 2.489053 0.000000 18 H 4.307192 2.557131 0.000000 19 H 4.832163 4.307196 2.489078 0.000000 20 H 4.169272 4.946655 4.309194 2.496580 0.000000 21 H 2.555062 3.708038 4.433873 4.206577 2.907765 22 H 2.496651 4.309215 4.946631 4.169139 2.307286 23 H 4.206467 4.433677 3.707987 2.555202 1.767388 21 22 23 21 H 0.000000 22 H 1.767372 0.000000 23 H 2.310793 2.907833 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9374987 1.1290272 1.0468322 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.2135025403 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_PM6_EXO_IRC.chk" B after Tr= 0.000178 0.000000 0.000154 Rot= 1.000000 0.000000 0.000021 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.704153196803E-01 A.U. after 11 cycles NFock= 10 Conv=0.86D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.85D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.57D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.67D-04 Max=2.95D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.57D-05 Max=5.51D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=9.38D-06 Max=1.13D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.26D-06 Max=2.36D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 67 RMS=3.62D-07 Max=3.10D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 34 RMS=5.09D-08 Max=3.96D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=7.07D-09 Max=7.38D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.042341727 0.014259899 0.034332345 2 8 0.004373341 -0.001909194 -0.002807752 3 6 0.005942161 -0.000001092 -0.002910158 4 6 0.042362608 -0.014273756 0.034328780 5 1 -0.001236027 -0.002920048 -0.000370302 6 1 0.000116419 -0.000000106 -0.000166875 7 1 0.000517334 -0.000000170 -0.000410707 8 1 -0.001237875 0.002921657 -0.000370578 9 8 0.004376747 0.001906750 -0.002807248 10 6 -0.051606894 -0.013774082 -0.027315043 11 6 -0.000004500 -0.002729162 -0.003774005 12 6 -0.000005848 0.002731832 -0.003770327 13 6 -0.051631858 0.013784334 -0.027311559 14 6 -0.000297510 0.000174812 -0.000969013 15 6 -0.000292140 -0.000171706 -0.000968460 16 1 -0.001118950 -0.000690692 -0.000650502 17 1 0.002203528 0.001008858 0.003616862 18 1 0.002204352 -0.001010527 0.003617087 19 1 -0.001120234 0.000691155 -0.000650458 20 1 0.000635613 0.000130751 0.001830997 21 1 0.001421399 0.000579940 -0.002152198 22 1 0.000636274 -0.000130868 0.001831559 23 1 0.001420334 -0.000578583 -0.002152446 ------------------------------------------------------------------- Cartesian Forces: Max 0.051631858 RMS 0.014135868 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 = 0.000005088 at pt 29 Maximum DWI gradient std dev = 0.001387286 at pt 71 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 2.31914 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.471231 0.764947 -0.872545 2 8 0 -1.673285 1.160897 -0.185266 3 6 0 -2.328094 -0.000172 0.371144 4 6 0 -0.471168 -0.764620 -0.872889 5 1 0 -0.460966 1.318667 -1.814930 6 1 0 -2.196304 -0.000349 1.461883 7 1 0 -3.369675 -0.000196 0.020284 8 1 0 -0.460868 -1.317984 -1.815467 9 8 0 -1.673096 -1.160962 -0.185647 10 6 0 0.944906 1.315668 0.045056 11 6 0 2.056608 0.672956 -0.704144 12 6 0 2.056810 -0.672150 -0.704542 13 6 0 0.945373 -1.315633 0.044360 14 6 0 0.725905 -0.771256 1.457605 15 6 0 0.725545 0.770411 1.458001 16 1 0 0.940741 2.413416 0.015435 17 1 0 2.723736 1.283267 -1.298357 18 1 0 2.724104 -1.281903 -1.299143 19 1 0 0.941444 -2.413350 0.014032 20 1 0 -0.254725 -1.153981 1.810840 21 1 0 1.475359 1.157242 2.168760 22 1 0 -0.255290 1.152502 1.811351 23 1 0 1.475974 -1.158104 2.168087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.440161 0.000000 3 C 2.362225 1.444454 0.000000 4 C 1.529567 2.371819 2.362238 0.000000 5 H 1.093070 2.037257 3.162977 2.286401 0.000000 6 H 3.001851 2.082100 1.098672 3.001893 3.935570 7 H 3.127869 2.065945 1.099088 3.127850 3.683477 8 H 2.286441 3.205052 3.162978 1.093056 2.636651 9 O 2.371800 2.321859 1.444463 1.440145 3.205056 10 C 1.775029 2.632855 3.542640 2.678710 2.331530 11 C 2.535112 3.797291 4.564532 2.912860 2.826476 12 C 2.912810 4.188474 4.564651 2.535264 3.396396 13 C 2.678861 3.611551 3.542995 1.775261 3.517710 14 C 3.036882 3.491182 3.331948 2.619967 4.060286 15 C 2.619875 2.933801 3.331631 3.036691 3.524269 16 H 2.345127 2.905549 4.078874 3.589222 2.552155 17 H 3.264626 4.537371 5.473155 3.818674 3.226519 18 H 3.818605 5.152186 5.473335 3.264818 4.144112 19 H 3.589323 4.433031 4.079318 2.345296 4.386320 20 H 3.306012 3.369779 2.775403 2.720450 4.393488 21 H 3.632167 3.931336 4.363174 4.090739 4.432290 22 H 2.720317 2.448930 2.774774 3.305617 3.635908 23 H 4.090864 4.564413 4.363570 3.632316 5.074500 6 7 8 9 10 6 H 0.000000 7 H 1.858765 0.000000 8 H 3.935597 3.683436 0.000000 9 O 2.082096 2.065954 2.037269 0.000000 10 C 3.688699 4.510845 3.517651 3.611212 0.000000 11 C 4.819987 5.515658 3.396552 4.188411 1.486695 12 C 4.820134 5.515762 2.826651 3.797418 2.397842 13 C 3.689103 4.511164 2.331625 2.633099 2.631301 14 C 3.022188 4.408424 3.524250 2.933829 2.529527 15 C 3.021802 4.408140 4.060119 3.490739 1.530307 16 H 4.214205 4.940166 4.386348 4.432692 1.098155 17 H 5.785619 6.365198 4.144346 5.152136 2.229359 18 H 5.785850 6.365360 3.226754 4.537606 3.423418 19 H 4.214773 4.940557 2.552131 2.905885 3.729149 20 H 2.285250 3.773623 3.635862 2.449038 3.264395 21 H 3.914179 5.424939 5.074424 4.563997 2.194675 22 H 2.284454 3.773067 4.393105 3.369020 2.141703 23 H 3.914683 5.425323 4.432338 3.931503 3.302853 11 12 13 14 15 11 C 0.000000 12 C 1.345106 0.000000 13 C 2.397830 1.486679 0.000000 14 C 2.920561 2.540867 1.530285 0.000000 15 C 2.540885 2.920589 2.529483 1.541667 0.000000 16 H 2.189098 3.359269 3.729164 3.502590 2.196992 17 H 1.081955 2.149665 3.423411 3.975891 3.442862 18 H 2.149662 1.081957 2.229354 3.442850 3.975937 19 H 3.359264 2.189102 1.098143 2.197006 3.502570 20 H 3.873642 3.450000 2.141686 1.110356 2.188312 21 H 2.970851 3.455520 3.302888 2.187813 1.103194 22 H 3.450007 3.873613 3.264283 2.188316 1.110354 23 H 3.455376 2.970777 2.194668 1.103195 2.187815 16 17 18 19 20 16 H 0.000000 17 H 2.486434 0.000000 18 H 4.308581 2.565169 0.000000 19 H 4.826766 4.308585 2.486459 0.000000 20 H 4.168806 4.947576 4.308338 2.499070 0.000000 21 H 2.549627 3.687170 4.419857 4.204408 2.909132 22 H 2.499141 4.308361 4.947553 4.168673 2.306484 23 H 4.204300 4.419664 3.687117 2.549768 1.767190 21 22 23 21 H 0.000000 22 H 1.767175 0.000000 23 H 2.315346 2.909199 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9437075 1.1336503 1.0500425 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.5626372649 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_PM6_EXO_IRC.chk" B after Tr= 0.000222 0.000000 0.000179 Rot= 1.000000 0.000000 0.000023 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.792007078850E-01 A.U. after 11 cycles NFock= 10 Conv=0.62D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.80D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.72D-03 Max=1.57D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.64D-04 Max=2.39D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.27D-05 Max=4.75D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=8.08D-06 Max=8.46D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.00D-06 Max=2.23D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=3.30D-07 Max=2.76D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 31 RMS=4.76D-08 Max=3.40D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=6.11D-09 Max=6.27D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.039415001 0.012216282 0.032783190 2 8 0.005070522 -0.001836928 -0.002740324 3 6 0.006203984 -0.000001332 -0.002915963 4 6 0.039438392 -0.012231359 0.032783015 5 1 -0.000761563 -0.002770526 -0.000071963 6 1 0.000139338 -0.000000102 -0.000171912 7 1 0.000545699 -0.000000214 -0.000425172 8 1 -0.000763027 0.002771875 -0.000071891 9 8 0.005074334 0.001834016 -0.002739478 10 6 -0.048566242 -0.013040718 -0.026121991 11 6 -0.001054301 -0.002002704 -0.002940772 12 6 -0.001056126 0.002004626 -0.002937482 13 6 -0.048595888 0.013053179 -0.026122300 14 6 -0.000534923 0.000205427 -0.001642269 15 6 -0.000529178 -0.000201720 -0.001641136 16 1 -0.001281031 -0.000683832 -0.000713060 17 1 0.002054210 0.000976004 0.003664440 18 1 0.002054887 -0.000977794 0.003664742 19 1 -0.001282524 0.000684436 -0.000713114 20 1 0.000706304 0.000075016 0.001860813 21 1 0.001508108 0.000560826 -0.002324067 22 1 0.000706890 -0.000075072 0.001861258 23 1 0.001507136 -0.000559386 -0.002324564 ------------------------------------------------------------------- Cartesian Forces: Max 0.048595888 RMS 0.013307867 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 = 0.000005222 at pt 29 Maximum DWI gradient std dev = 0.001307790 at pt 71 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 2.57683 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.457803 0.768931 -0.861213 2 8 0 -1.671845 1.160421 -0.185983 3 6 0 -2.325847 -0.000172 0.370110 4 6 0 -0.457731 -0.768609 -0.861556 5 1 0 -0.463310 1.307411 -1.814961 6 1 0 -2.195659 -0.000350 1.461149 7 1 0 -3.367307 -0.000197 0.018456 8 1 0 -0.463218 -1.306723 -1.815497 9 8 0 -1.671655 -1.160488 -0.186364 10 6 0 0.928236 1.311200 0.036046 11 6 0 2.056053 0.672330 -0.705037 12 6 0 2.056254 -0.671523 -0.705433 13 6 0 0.928692 -1.311160 0.035349 14 6 0 0.725685 -0.771178 1.456904 15 6 0 0.725326 0.770335 1.457301 16 1 0 0.935032 2.410623 0.012310 17 1 0 2.732209 1.287399 -1.282884 18 1 0 2.732580 -1.286042 -1.283668 19 1 0 0.935728 -2.410554 0.010906 20 1 0 -0.251625 -1.153801 1.818751 21 1 0 1.481945 1.159557 2.158668 22 1 0 -0.252188 1.152322 1.819263 23 1 0 1.482556 -1.160413 2.157992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443294 0.000000 3 C 2.365854 1.443584 0.000000 4 C 1.537540 2.377316 2.365873 0.000000 5 H 1.095275 2.033650 3.154894 2.284485 0.000000 6 H 3.000884 2.082022 1.098779 3.000929 3.929908 7 H 3.135378 2.064806 1.099227 3.135364 3.674841 8 H 2.284519 3.194197 3.154892 1.095263 2.614134 9 O 2.377291 2.320909 1.443594 1.443282 3.194206 10 C 1.737881 2.613895 3.524252 2.655598 2.315738 11 C 2.520554 3.795375 4.561716 2.901709 2.825323 12 C 2.901664 4.186236 4.561833 2.520699 3.390492 13 C 2.655743 3.594509 3.524596 1.738094 3.495459 14 C 3.024276 3.489742 3.329777 2.603024 4.054546 15 C 2.602941 2.932402 3.329463 3.024082 3.522642 16 H 2.323398 2.897953 4.071030 3.579238 2.551736 17 H 3.259262 4.540375 5.474866 3.818429 3.239575 18 H 3.818366 5.156457 5.475046 3.259448 4.149938 19 H 3.579336 4.426067 4.071467 2.323554 4.371998 20 H 3.304786 3.375145 2.780614 2.715676 4.393886 21 H 3.610386 3.929857 4.363850 4.074545 4.426692 22 H 2.715551 2.456929 2.779991 3.304393 3.643653 23 H 4.074672 4.564070 4.364243 3.610526 5.065659 6 7 8 9 10 6 H 0.000000 7 H 1.858527 0.000000 8 H 3.929933 3.674796 0.000000 9 O 2.082019 2.064815 2.033662 0.000000 10 C 3.675568 4.491298 3.495407 3.594181 0.000000 11 C 4.818913 5.512583 3.390649 4.186174 1.493094 12 C 4.819058 5.512686 2.825501 3.795500 2.398626 13 C 3.675963 4.491605 2.315829 2.614128 2.622360 14 C 3.021332 4.406373 3.522628 2.932427 2.529063 15 C 3.020948 4.406092 4.054382 3.489302 1.534169 16 H 4.208700 4.931755 4.372029 4.425733 1.099700 17 H 5.785490 6.368319 4.150168 5.156405 2.234829 18 H 5.785721 6.368480 3.239813 4.540608 3.426801 19 H 4.209261 4.932139 2.551713 2.898280 3.721847 20 H 2.288580 3.778801 3.643613 2.457034 3.262873 21 H 3.918761 5.425936 5.065588 4.563658 2.198889 22 H 2.287789 3.778250 4.393508 3.374391 2.144413 23 H 3.919261 5.426314 4.426743 3.930019 3.304360 11 12 13 14 15 11 C 0.000000 12 C 1.343854 0.000000 13 C 2.398614 1.493081 0.000000 14 C 2.920202 2.540875 1.534148 0.000000 15 C 2.540894 2.920230 2.529017 1.541513 0.000000 16 H 2.189277 3.357368 3.721859 3.500648 2.196024 17 H 1.081389 2.151218 3.426794 3.971185 3.435629 18 H 2.151215 1.081390 2.234826 3.435615 3.971230 19 H 3.357362 2.189280 1.099689 2.196038 3.500626 20 H 3.876808 3.454042 2.144396 1.110166 2.188008 21 H 2.961046 3.447573 3.304393 2.189095 1.102670 22 H 3.454049 3.876778 3.262755 2.188011 1.110164 23 H 3.447430 2.960970 2.198886 1.102671 2.189098 16 17 18 19 20 16 H 0.000000 17 H 2.483748 0.000000 18 H 4.309996 2.573441 0.000000 19 H 4.821177 4.309999 2.483772 0.000000 20 H 4.168513 4.948016 4.306736 2.501508 0.000000 21 H 2.543842 3.663848 4.403944 4.202015 2.910745 22 H 2.501578 4.306760 4.947994 4.168379 2.306123 23 H 4.201908 4.403752 3.663791 2.543984 1.767064 21 22 23 21 H 0.000000 22 H 1.767050 0.000000 23 H 2.319970 2.910810 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9503218 1.1385531 1.0534033 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.9431322209 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_PM6_EXO_IRC.chk" B after Tr= 0.000267 0.000000 0.000201 Rot= 1.000000 0.000000 0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.873853901712E-01 A.U. after 11 cycles NFock= 10 Conv=0.58D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.78D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.72D-03 Max=1.44D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.62D-04 Max=2.63D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.07D-05 Max=4.53D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=7.08D-06 Max=6.75D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.75D-06 Max=1.99D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.96D-07 Max=2.38D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=4.45D-08 Max=3.14D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.28D-09 Max=4.96D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.035409233 0.010053309 0.030321642 2 8 0.005666345 -0.001709858 -0.002613730 3 6 0.006362701 -0.000001618 -0.002863308 4 6 0.035434439 -0.010069121 0.030324840 5 1 -0.000353579 -0.002572145 0.000141257 6 1 0.000163033 -0.000000096 -0.000174044 7 1 0.000566089 -0.000000267 -0.000432691 8 1 -0.000354626 0.002573189 0.000141656 9 8 0.005670609 0.001706380 -0.002612524 10 6 -0.044387744 -0.011811272 -0.024079747 11 6 -0.001998383 -0.001438115 -0.002099412 12 6 -0.002000986 0.001439330 -0.002096507 13 6 -0.044421449 0.011825629 -0.024083946 14 6 -0.000683725 0.000216637 -0.002243060 15 6 -0.000677516 -0.000212312 -0.002241191 16 1 -0.001392384 -0.000638348 -0.000750690 17 1 0.001867995 0.000920504 0.003647062 18 1 0.001868481 -0.000922409 0.003647445 19 1 -0.001394063 0.000639093 -0.000750854 20 1 0.000767824 0.000015241 0.001844263 21 1 0.001560122 0.000516700 -0.002435134 22 1 0.000768336 -0.000015212 0.001844585 23 1 0.001559250 -0.000515239 -0.002435912 ------------------------------------------------------------------- Cartesian Forces: Max 0.044421449 RMS 0.012145569 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 = 0.000005559 at pt 19 Maximum DWI gradient std dev = 0.001351403 at pt 36 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 2.83452 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.444707 0.772473 -0.849809 2 8 0 -1.670091 1.159941 -0.186731 3 6 0 -2.323316 -0.000173 0.368998 4 6 0 -0.444625 -0.772158 -0.850150 5 1 0 -0.464177 1.295956 -1.814177 6 1 0 -2.194830 -0.000350 1.460334 7 1 0 -3.364608 -0.000199 0.016413 8 1 0 -0.464088 -1.295264 -1.814711 9 8 0 -1.669900 -1.160009 -0.187112 10 6 0 0.911628 1.306830 0.027026 11 6 0 2.055086 0.671836 -0.705689 12 6 0 2.055285 -0.671029 -0.706084 13 6 0 0.912071 -1.306784 0.026327 14 6 0 0.725402 -0.771091 1.455907 15 6 0 0.725047 0.770250 1.456305 16 1 0 0.928310 2.407825 0.008735 17 1 0 2.740669 1.291678 -1.265989 18 1 0 2.741041 -1.290330 -1.266772 19 1 0 0.928998 -2.407753 0.007330 20 1 0 -0.247934 -1.153890 1.827339 21 1 0 1.489421 1.161860 2.147132 22 1 0 -0.248495 1.152411 1.827853 23 1 0 1.490028 -1.162709 2.146452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.446157 0.000000 3 C 2.368891 1.442706 0.000000 4 C 1.544631 2.382204 2.368915 0.000000 5 H 1.097461 2.030101 3.146840 2.281847 0.000000 6 H 2.999491 2.081934 1.098873 2.999540 3.924028 7 H 3.142162 2.063632 1.099366 3.142157 3.666549 8 H 2.281874 3.183205 3.146835 1.097450 2.591220 9 O 2.382174 2.319950 1.442716 1.446149 3.183218 10 C 1.701183 2.594714 3.505719 2.632689 2.298475 11 C 2.505965 3.792691 4.558174 2.890423 2.822225 12 C 2.890383 4.183373 4.558289 2.506100 3.382985 13 C 2.632826 3.577386 3.506049 1.701371 3.472142 14 C 3.011324 3.487913 3.327217 2.585898 4.047374 15 C 2.585825 2.930548 3.326906 3.011128 3.519471 16 H 2.301445 2.889136 4.062181 3.568603 2.549172 17 H 3.254135 4.542792 5.475947 3.818172 3.251394 18 H 3.818116 5.160272 5.476127 3.254313 4.154751 19 H 3.568696 4.418299 4.062609 2.301583 4.356178 20 H 3.304046 3.381246 2.786581 2.711708 4.394218 21 H 3.588054 3.928032 4.364521 4.057667 4.418880 22 H 2.711591 2.465672 2.785963 3.303655 3.651234 23 H 4.057796 4.563420 4.364909 3.588181 5.054754 6 7 8 9 10 6 H 0.000000 7 H 1.858303 0.000000 8 H 3.924052 3.666500 0.000000 9 O 2.081931 2.063642 2.030112 0.000000 10 C 3.662400 4.471536 3.472101 3.577071 0.000000 11 C 4.817185 5.508733 3.383142 4.183312 1.499194 12 C 4.817329 5.508835 2.822404 3.792814 2.399444 13 C 3.662783 4.471828 2.298558 2.594932 2.613615 14 C 3.020235 4.403931 3.519458 2.930570 2.528663 15 C 3.019855 4.403653 4.047213 3.487476 1.538041 16 H 4.202434 4.922172 4.356213 4.417973 1.101273 17 H 5.784576 6.370864 4.154977 5.160219 2.239979 18 H 5.784806 6.371025 3.251633 4.543023 3.430147 19 H 4.202988 4.922545 2.549147 2.889454 3.714676 20 H 2.292542 3.784721 3.651197 2.465773 3.262033 21 H 3.923790 5.426964 5.054687 4.563012 2.202206 22 H 2.291757 3.784176 4.393844 3.380497 2.147721 23 H 3.924286 5.427337 4.418931 3.928190 3.305320 11 12 13 14 15 11 C 0.000000 12 C 1.342865 0.000000 13 C 2.399431 1.499184 0.000000 14 C 2.919348 2.540238 1.538022 0.000000 15 C 2.540257 2.919375 2.528614 1.541341 0.000000 16 H 2.189448 3.355649 3.714687 3.498713 2.195092 17 H 1.080816 2.153012 3.430140 3.965480 3.427172 18 H 2.153009 1.080817 2.239980 3.427155 3.965523 19 H 3.355643 2.189451 1.101263 2.195106 3.498690 20 H 3.879872 3.457776 2.147704 1.109902 2.187847 21 H 2.949354 3.438100 3.305352 2.190392 1.102210 22 H 3.457784 3.879842 3.261909 2.187849 1.109900 23 H 3.437958 2.949276 2.202208 1.102211 2.190395 16 17 18 19 20 16 H 0.000000 17 H 2.480998 0.000000 18 H 4.311527 2.582008 0.000000 19 H 4.815578 4.311529 2.481022 0.000000 20 H 4.168536 4.947851 4.304197 2.503952 0.000000 21 H 2.537719 3.637564 4.385719 4.199401 2.912622 22 H 2.504022 4.304225 4.947829 4.168400 2.306301 23 H 4.199295 4.385529 3.637501 2.537860 1.767038 21 22 23 21 H 0.000000 22 H 1.767025 0.000000 23 H 2.324570 2.912688 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9573308 1.1437723 1.0569324 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 386.3563331941 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_PM6_EXO_IRC.chk" B after Tr= 0.000318 0.000000 0.000220 Rot= 1.000000 0.000000 0.000026 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.947593104532E-01 A.U. after 11 cycles NFock= 10 Conv=0.59D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.80D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.72D-03 Max=1.57D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.62D-04 Max=2.66D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.94D-05 Max=4.35D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.39D-06 Max=6.10D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.50D-06 Max=1.81D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.54D-07 Max=1.92D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=4.08D-08 Max=2.92D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.79D-09 Max=3.56D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.030288554 0.007770691 0.026865414 2 8 0.006104944 -0.001518290 -0.002419016 3 6 0.006392393 -0.000001961 -0.002745310 4 6 0.030314264 -0.007786466 0.026871533 5 1 -0.000030794 -0.002327895 0.000264089 6 1 0.000187081 -0.000000088 -0.000172627 7 1 0.000575679 -0.000000326 -0.000431185 8 1 -0.000031442 0.002328611 0.000264763 9 8 0.006109666 0.001514145 -0.002417428 10 6 -0.039004079 -0.010059668 -0.021166970 11 6 -0.002805987 -0.000992694 -0.001242962 12 6 -0.002809626 0.000993241 -0.001240494 13 6 -0.039040508 0.010075341 -0.021174693 14 6 -0.000719186 0.000204567 -0.002730440 15 6 -0.000712448 -0.000199619 -0.002727710 16 1 -0.001443269 -0.000552034 -0.000757672 17 1 0.001646896 0.000838751 0.003552061 18 1 0.001647137 -0.000840752 0.003552529 19 1 -0.001445100 0.000552896 -0.000757952 20 1 0.000817079 -0.000044942 0.001777732 21 1 0.001571001 0.000445746 -0.002470256 22 1 0.000817517 0.000045080 0.001777931 23 1 0.001570227 -0.000444333 -0.002471336 ------------------------------------------------------------------- Cartesian Forces: Max 0.039040508 RMS 0.010629926 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 = 0.000006013 at pt 19 Maximum DWI gradient std dev = 0.001563805 at pt 36 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 3.09220 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.432101 0.775517 -0.838394 2 8 0 -1.667939 1.159464 -0.187519 3 6 0 -2.320398 -0.000174 0.367777 4 6 0 -0.432008 -0.775209 -0.838732 5 1 0 -0.463678 1.284111 -1.812828 6 1 0 -2.193734 -0.000351 1.459406 7 1 0 -3.361459 -0.000201 0.014078 8 1 0 -0.463592 -1.283416 -1.813357 9 8 0 -1.667746 -1.159533 -0.187899 10 6 0 0.895090 1.302680 0.018083 11 6 0 2.053624 0.671446 -0.706042 12 6 0 2.053822 -0.670639 -0.706436 13 6 0 0.895515 -1.302627 0.017380 14 6 0 0.725091 -0.771002 1.454557 15 6 0 0.724738 0.770163 1.454956 16 1 0 0.920410 2.405152 0.004641 17 1 0 2.749231 1.296145 -1.247159 18 1 0 2.749604 -1.294809 -1.247939 19 1 0 0.921087 -2.405075 0.003235 20 1 0 -0.243437 -1.154323 1.836814 21 1 0 1.498064 1.164076 2.133814 22 1 0 -0.243995 1.152846 1.837328 23 1 0 1.498667 -1.164918 2.133127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.448568 0.000000 3 C 2.371120 1.441810 0.000000 4 C 1.550726 2.386328 2.371151 0.000000 5 H 1.099630 2.026675 3.138763 2.278303 0.000000 6 H 2.997534 2.081824 1.098953 2.997586 3.917965 7 H 3.147949 2.062395 1.099505 3.147952 3.658439 8 H 2.278322 3.171981 3.138755 1.099621 2.567527 9 O 2.386290 2.318997 1.441820 1.448564 3.171997 10 C 1.665200 2.575248 3.486987 2.610162 2.280094 11 C 2.491421 3.789071 4.553705 2.879025 2.817294 12 C 2.878991 4.179719 4.553817 2.491543 3.373863 13 C 2.610287 3.560221 3.487300 1.665358 3.447938 14 C 2.998072 3.485642 3.324194 2.568671 4.038869 15 C 2.568611 2.928170 3.323888 2.997873 3.514952 16 H 2.279409 2.878925 4.052196 3.557387 2.544725 17 H 3.249464 4.544547 5.476276 3.818062 3.262347 18 H 3.818013 5.163587 5.476453 3.249629 4.158739 19 H 3.557474 4.409691 4.052612 2.279526 4.338865 20 H 3.304030 3.388324 2.793545 2.708844 4.394810 21 H 3.565184 3.925835 4.365205 4.040054 4.408948 22 H 2.708736 2.475412 2.792934 3.303641 3.659116 23 H 4.040185 4.562405 4.365587 3.565295 5.041736 6 7 8 9 10 6 H 0.000000 7 H 1.858105 0.000000 8 H 3.917988 3.658386 0.000000 9 O 2.081822 2.062404 2.026684 0.000000 10 C 3.649128 4.451485 3.447910 3.559923 0.000000 11 C 4.814616 5.503890 3.374020 4.179659 1.504996 12 C 4.814757 5.503988 2.817471 3.789190 2.400328 13 C 3.649497 4.451758 2.280163 2.575446 2.605307 14 C 3.018851 4.401022 3.514939 2.928188 2.528342 15 C 3.018475 4.400749 4.038711 3.485209 1.541817 16 H 4.195316 4.911233 4.338907 4.409376 1.102844 17 H 5.782672 6.372735 4.158960 5.163533 2.244709 18 H 5.782900 6.372895 3.262585 4.544773 3.433509 19 H 4.195860 4.911592 2.544693 2.879230 3.707876 20 H 2.297335 3.791625 3.659082 2.475509 3.262038 21 H 3.929387 5.428055 5.041674 4.562002 2.204338 22 H 2.296555 3.791086 4.394439 3.387581 2.151655 23 H 3.929878 5.428421 4.408996 3.925986 3.305565 11 12 13 14 15 11 C 0.000000 12 C 1.342085 0.000000 13 C 2.400316 1.504989 0.000000 14 C 2.917849 2.538797 1.541800 0.000000 15 C 2.538818 2.917874 2.528290 1.541165 0.000000 16 H 2.189744 3.354212 3.707884 3.496907 2.194286 17 H 1.080243 2.155044 3.433502 3.958473 3.417112 18 H 2.155041 1.080244 2.244713 3.417091 3.958514 19 H 3.354205 2.189746 1.102835 2.194298 3.496882 20 H 3.882787 3.461137 2.151638 1.109550 2.187882 21 H 2.935322 3.426670 3.305599 2.191668 1.101839 22 H 3.461145 3.882756 3.261908 2.187883 1.109549 23 H 3.426527 2.935239 2.204347 1.101839 2.191671 16 17 18 19 20 16 H 0.000000 17 H 2.478202 0.000000 18 H 4.313307 2.590954 0.000000 19 H 4.810227 4.313307 2.478225 0.000000 20 H 4.169084 4.946892 4.300434 2.506493 0.000000 21 H 2.531271 3.607470 4.364485 4.196559 2.914792 22 H 2.506562 4.300465 4.946870 4.168946 2.307169 23 H 4.196455 4.364295 3.607398 2.531409 1.767156 21 22 23 21 H 0.000000 22 H 1.767145 0.000000 23 H 2.328994 2.914858 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9647318 1.1493751 1.0606617 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 386.8050247227 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_PM6_EXO_IRC.chk" B after Tr= 0.000378 0.000000 0.000240 Rot= 1.000000 0.000000 0.000028 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101100850437 A.U. after 11 cycles NFock= 10 Conv=0.57D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.61D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.72D-03 Max=1.57D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.62D-04 Max=2.65D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.87D-05 Max=4.21D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.02D-06 Max=5.52D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.30D-06 Max=1.61D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.04D-07 Max=1.59D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=3.40D-08 Max=2.67D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.50D-09 Max=3.30D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.024042866 0.005386397 0.022324031 2 8 0.006307011 -0.001245876 -0.002140221 3 6 0.006246819 -0.000002365 -0.002546103 4 6 0.024066893 -0.005400943 0.022331992 5 1 0.000191765 -0.002033224 0.000294774 6 1 0.000210826 -0.000000082 -0.000166363 7 1 0.000569638 -0.000000389 -0.000416781 8 1 0.000191452 0.002033613 0.000295626 9 8 0.006312156 0.001240971 -0.002138230 10 6 -0.032359758 -0.007773619 -0.017381624 11 6 -0.003432014 -0.000631711 -0.000357662 12 6 -0.003436883 0.000631629 -0.000355715 13 6 -0.032396586 0.007789617 -0.017391890 14 6 -0.000607835 0.000162819 -0.003054970 15 6 -0.000600548 -0.000157261 -0.003051335 16 1 -0.001421862 -0.000424095 -0.000727097 17 1 0.001390129 0.000723255 0.003357986 18 1 0.001390070 -0.000725321 0.003358523 19 1 -0.001423787 0.000425025 -0.000727484 20 1 0.000849628 -0.000101164 0.001654143 21 1 0.001530354 0.000344845 -0.002407230 22 1 0.000849998 0.000101433 0.001654234 23 1 0.001529670 -0.000343555 -0.002408605 ------------------------------------------------------------------- Cartesian Forces: Max 0.032396586 RMS 0.008749206 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 = 0.000006466 at pt 19 Maximum DWI gradient std dev = 0.002058735 at pt 36 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25765 NET REACTION COORDINATE UP TO THIS POINT = 3.34985 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.420280 0.777935 -0.827111 2 8 0 -1.665241 1.159010 -0.188356 3 6 0 -2.316913 -0.000176 0.366402 4 6 0 -0.420175 -0.777634 -0.827444 5 1 0 -0.461917 1.271578 -1.811238 6 1 0 -2.192206 -0.000351 1.458317 7 1 0 -3.357652 -0.000204 0.011331 8 1 0 -0.461833 -1.270881 -1.811763 9 8 0 -1.665046 -1.159081 -0.188736 10 6 0 0.878651 1.298968 0.009345 11 6 0 2.051503 0.671148 -0.705951 12 6 0 2.051698 -0.670340 -0.706345 13 6 0 0.879055 -1.298905 0.008636 14 6 0 0.724821 -0.770924 1.452745 15 6 0 0.724473 0.770088 1.453147 16 1 0 0.911005 2.402819 -0.000095 17 1 0 2.758092 1.300835 -1.225514 18 1 0 2.758464 -1.299513 -1.226291 19 1 0 0.911669 -2.402736 -0.001505 20 1 0 -0.237728 -1.155233 1.847564 21 1 0 1.508392 1.166050 2.118130 22 1 0 -0.238284 1.153758 1.848078 23 1 0 1.508992 -1.166884 2.117433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.450225 0.000000 3 C 2.372161 1.440884 0.000000 4 C 1.555569 2.389396 2.372199 0.000000 5 H 1.101782 2.023464 3.130573 2.273514 0.000000 6 H 2.994768 2.081669 1.099014 2.994824 3.911739 7 H 3.152243 2.061045 1.099642 3.152256 3.650270 8 H 2.273524 3.160381 3.130562 1.101776 2.542460 9 O 2.389350 2.318091 1.440893 1.450226 3.160402 10 C 1.630447 2.555398 3.467981 2.588328 2.261061 11 C 2.477054 3.784191 4.547931 2.867564 2.810598 12 C 2.867536 4.174981 4.548040 2.477162 3.363049 13 C 2.588438 3.543106 3.468272 1.630568 3.423089 14 C 2.984621 3.482851 3.320594 2.551533 4.029113 15 C 2.551489 2.925154 3.320294 2.984419 3.509305 16 H 2.257549 2.866975 4.040812 3.545678 2.538673 17 H 3.245644 4.545513 5.475629 3.818360 3.272979 18 H 3.818318 5.166315 5.475802 3.245794 4.162154 19 H 3.545756 4.400161 4.041213 2.257641 4.320007 20 H 3.305201 3.396835 2.801965 2.707681 4.396193 21 H 3.541872 3.923248 4.365959 4.021652 4.396953 22 H 2.707583 2.486624 2.801362 3.304812 3.668037 23 H 4.021784 4.560943 4.366333 3.541963 5.026434 6 7 8 9 10 6 H 0.000000 7 H 1.857965 0.000000 8 H 3.911760 3.650214 0.000000 9 O 2.081667 2.061053 2.023471 0.000000 10 C 3.635645 4.431040 3.423077 3.542828 0.000000 11 C 4.810825 5.497651 3.363206 4.174923 1.510427 12 C 4.810964 5.497746 2.810771 3.784305 2.401338 13 C 3.635996 4.431289 2.261110 2.555574 2.597873 14 C 3.017095 4.397530 3.509289 2.925164 2.528145 15 C 3.016724 4.397263 4.028959 3.482423 1.545331 16 H 4.187137 4.898580 4.320058 4.399859 1.104366 17 H 5.779403 6.373760 4.162370 5.166260 2.248818 18 H 5.779626 6.373915 3.273211 4.545732 3.436946 19 H 4.187670 4.898922 2.538629 2.867262 3.701867 20 H 2.303313 3.799970 3.668006 2.486718 3.263197 21 H 3.935769 5.429285 5.026378 4.560545 2.204816 22 H 2.302541 3.799438 4.395826 3.396099 2.156286 23 H 3.936254 5.429644 4.396992 3.923390 3.304813 11 12 13 14 15 11 C 0.000000 12 C 1.341488 0.000000 13 C 2.401328 1.510424 0.000000 14 C 2.915411 2.536215 1.545316 0.000000 15 C 2.536238 2.915436 2.528091 1.541012 0.000000 16 H 2.190355 3.353249 3.701873 3.495433 2.193745 17 H 1.079685 2.157328 3.436940 3.949614 3.404780 18 H 2.157325 1.079685 2.248827 3.404753 3.949653 19 H 3.353241 2.190356 1.104359 2.193756 3.495407 20 H 3.885445 3.463963 2.156271 1.109088 2.188209 21 H 2.918104 3.412502 3.304851 2.192850 1.101598 22 H 3.463972 3.885412 3.263059 2.188210 1.109087 23 H 3.412356 2.918014 2.204830 1.101598 2.192854 16 17 18 19 20 16 H 0.000000 17 H 2.475430 0.000000 18 H 4.315545 2.600348 0.000000 19 H 4.805555 4.315543 2.475450 0.000000 20 H 4.170512 4.944797 4.294947 2.509269 0.000000 21 H 2.524549 3.572097 4.338990 4.193467 2.917276 22 H 2.509335 4.294982 4.944773 4.170372 2.308992 23 H 4.193363 4.338800 3.572011 2.524682 1.767483 21 22 23 21 H 0.000000 22 H 1.767472 0.000000 23 H 2.332934 2.917345 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9725160 1.1554806 1.0646436 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.2937244627 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_PM6_EXO_IRC.chk" B after Tr= 0.000458 0.000000 0.000264 Rot= 1.000000 0.000000 0.000029 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106188218759 A.U. after 11 cycles NFock= 10 Conv=0.59D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.38D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.72D-03 Max=1.56D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.63D-04 Max=2.63D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.84D-05 Max=4.10D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=5.92D-06 Max=5.21D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.20D-06 Max=1.37D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.77D-07 Max=1.69D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 25 RMS=2.93D-08 Max=2.18D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.59D-09 Max=3.52D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.016784151 0.002986900 0.016639640 2 8 0.006146146 -0.000867429 -0.001750550 3 6 0.005843244 -0.000002816 -0.002234504 4 6 0.016803306 -0.002998511 0.016647531 5 1 0.000300120 -0.001673607 0.000236058 6 1 0.000232663 -0.000000084 -0.000152749 7 1 0.000539365 -0.000000446 -0.000382139 8 1 0.000300012 0.001673735 0.000236925 9 8 0.006151562 0.000861690 -0.001748138 10 6 -0.024492769 -0.004995585 -0.012798073 11 6 -0.003798227 -0.000328152 0.000573908 12 6 -0.003804363 0.000327448 0.000575199 13 6 -0.024526409 0.005010387 -0.012809079 14 6 -0.000301220 0.000082137 -0.003145963 15 6 -0.000293473 -0.000076022 -0.003141521 16 1 -0.001311591 -0.000257859 -0.000649789 17 1 0.001093055 0.000560848 0.003028778 18 1 0.001092643 -0.000562911 0.003029354 19 1 -0.001313507 0.000258762 -0.000650251 20 1 0.000858074 -0.000146590 0.001460251 21 1 0.001419727 0.000210127 -0.002211776 22 1 0.000858393 0.000147014 0.001460263 23 1 0.001419100 -0.000209037 -0.002213375 ------------------------------------------------------------------- Cartesian Forces: Max 0.024526409 RMS 0.006526806 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 = 0.000006682 at pt 19 Maximum DWI gradient std dev = 0.003134982 at pt 73 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25756 NET REACTION COORDINATE UP TO THIS POINT = 3.60741 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.409889 0.779466 -0.816388 2 8 0 -1.661734 1.158650 -0.189244 3 6 0 -2.312526 -0.000178 0.364800 4 6 0 -0.409770 -0.779173 -0.816716 5 1 0 -0.459041 1.257967 -1.809975 6 1 0 -2.189883 -0.000352 1.456983 7 1 0 -3.352808 -0.000208 0.007983 8 1 0 -0.458958 -1.257269 -1.810492 9 8 0 -1.661536 -1.158725 -0.189621 10 6 0 0.862420 1.296161 0.001066 11 6 0 2.048382 0.670949 -0.705030 12 6 0 2.048571 -0.670142 -0.705423 13 6 0 0.862800 -1.296088 0.000348 14 6 0 0.724799 -0.770895 1.450263 15 6 0 0.724457 0.770064 1.450669 16 1 0 0.899463 2.401269 -0.005686 17 1 0 2.767594 1.305681 -1.199483 18 1 0 2.767961 -1.304377 -1.200255 19 1 0 0.900109 -2.401177 -0.007100 20 1 0 -0.229961 -1.156880 1.860333 21 1 0 1.521435 1.167390 2.099084 22 1 0 -0.230514 1.155409 1.860848 23 1 0 1.522029 -1.168215 2.098372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.450589 0.000000 3 C 2.371304 1.439922 0.000000 4 C 1.558639 2.390877 2.371349 0.000000 5 H 1.103899 2.020669 3.122176 2.266921 0.000000 6 H 2.990772 2.081415 1.099047 2.990831 3.905406 7 H 3.154085 2.059510 1.099775 3.154106 3.641684 8 H 2.266924 3.148299 3.122162 1.103896 2.515237 9 O 2.390825 2.317375 1.439932 1.450594 3.148323 10 C 1.598116 2.535051 3.448635 2.567927 2.242228 11 C 2.463183 3.777413 4.540096 2.856193 2.802261 12 C 2.856169 4.168607 4.540198 2.463274 3.350487 13 C 2.568019 3.526323 3.448899 1.598196 3.398195 14 C 2.971337 3.479463 3.316260 2.535057 4.018322 15 C 2.535030 2.921339 3.315970 2.971135 3.502930 16 H 2.236489 2.852635 4.027540 3.533705 2.531429 17 H 3.243464 4.545454 5.473561 3.819525 3.284228 18 H 3.819487 5.168254 5.473727 3.243596 4.165442 19 H 3.533771 4.389600 4.027919 2.236551 4.299650 20 H 3.308572 3.407699 2.812766 2.709536 4.399446 21 H 3.518590 3.920343 4.366946 4.002569 4.383063 22 H 2.709447 2.500255 2.812172 3.308185 3.679359 23 H 4.002698 4.558929 4.367310 3.518656 5.008610 6 7 8 9 10 6 H 0.000000 7 H 1.857955 0.000000 8 H 3.905424 3.641624 0.000000 9 O 2.081414 2.059517 2.020675 0.000000 10 C 3.621767 4.410076 3.398204 3.526071 0.000000 11 C 4.804980 5.489234 3.350645 4.168554 1.515245 12 C 4.805113 5.489322 2.802427 3.777520 2.402588 13 C 3.622098 4.410297 2.242252 2.535198 2.592249 14 C 3.014823 4.393292 3.502908 2.921340 2.528207 15 C 3.014459 4.393035 4.018174 3.479043 1.548277 16 H 4.177468 4.883553 4.299713 4.389317 1.105749 17 H 5.774003 6.373589 4.165655 5.168201 2.251910 18 H 5.774220 6.373736 3.284450 4.545661 3.440503 19 H 4.177984 4.883870 2.531365 2.852898 3.697539 20 H 2.311178 3.810678 3.679331 2.500344 3.266126 21 H 3.943324 5.430860 5.008564 4.558540 2.202854 22 H 2.310415 3.810155 4.399084 3.406972 2.161736 23 H 3.943803 5.431207 4.383087 3.920470 3.302563 11 12 13 14 15 11 C 0.000000 12 C 1.341091 0.000000 13 C 2.402581 1.515247 0.000000 14 C 2.911369 2.531700 1.548266 0.000000 15 C 2.531726 2.911392 2.528152 1.540959 0.000000 16 H 2.191599 3.353155 3.697543 3.494698 2.193724 17 H 1.079183 2.159853 3.440499 3.937808 3.388894 18 H 2.159851 1.079183 2.251922 3.388858 3.937844 19 H 3.353147 2.191598 1.105744 2.193733 3.494670 20 H 3.887530 3.465794 2.161724 1.108472 2.189030 21 H 2.896063 3.394062 3.302608 2.193752 1.101583 22 H 3.465804 3.887494 3.265981 2.189029 1.108471 23 H 3.393910 2.895960 2.202870 1.101582 2.193756 16 17 18 19 20 16 H 0.000000 17 H 2.472930 0.000000 18 H 4.318576 2.610058 0.000000 19 H 4.802446 4.318573 2.472945 0.000000 20 H 4.173493 4.940852 4.286781 2.512497 0.000000 21 H 2.517809 3.528822 4.306867 4.190075 2.920038 22 H 2.512561 4.286824 4.940825 4.173349 2.312289 23 H 4.189971 4.306673 3.528714 2.517934 1.768124 21 22 23 21 H 0.000000 22 H 1.768114 0.000000 23 H 2.335605 2.920112 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9805862 1.1622912 1.0689500 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.8267152960 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_PM6_EXO_IRC.chk" B after Tr= 0.000579 0.000000 0.000297 Rot= 1.000000 0.000000 0.000029 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109838134013 A.U. after 11 cycles NFock= 10 Conv=0.62D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.24D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.54D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.65D-04 Max=2.60D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.85D-05 Max=4.03D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=5.99D-06 Max=5.60D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.18D-06 Max=1.16D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.90D-07 Max=1.96D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 25 RMS=3.08D-08 Max=2.23D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.65D-09 Max=3.60D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009003361 0.000841380 0.009925060 2 8 0.005401269 -0.000353958 -0.001208700 3 6 0.005030860 -0.000003235 -0.001752348 4 6 0.009013932 -0.000847950 0.009930179 5 1 0.000280231 -0.001221408 0.000102106 6 1 0.000247678 -0.000000105 -0.000126836 7 1 0.000468748 -0.000000480 -0.000312564 8 1 0.000280133 0.001221436 0.000102742 9 8 0.005406619 0.000347388 -0.001205916 10 6 -0.015755553 -0.001943079 -0.007722405 11 6 -0.003750275 -0.000065600 0.001554114 12 6 -0.003757369 0.000064224 0.001554591 13 6 -0.015781371 0.001954636 -0.007731609 14 6 0.000263926 -0.000045728 -0.002886463 15 6 0.000271798 0.000052235 -0.002881620 16 1 -0.001088303 -0.000069441 -0.000513622 17 1 0.000745183 0.000331758 0.002504365 18 1 0.000744408 -0.000333681 0.002504900 19 1 -0.001090038 0.000070182 -0.000514069 20 1 0.000828291 -0.000167188 0.001171985 21 1 0.001204259 0.000042269 -0.001832129 22 1 0.000828593 0.000167793 0.001171984 23 1 0.001203619 -0.000041449 -0.001833746 ------------------------------------------------------------------- Cartesian Forces: Max 0.015781371 RMS 0.004098510 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 = 0.000006124 at pt 28 Maximum DWI gradient std dev = 0.005674744 at pt 73 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25720 NET REACTION COORDINATE UP TO THIS POINT = 3.86461 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.402536 0.779698 -0.807833 2 8 0 -1.657039 1.158642 -0.190085 3 6 0 -2.306653 -0.000183 0.362936 4 6 0 -0.402410 -0.779409 -0.808157 5 1 0 -0.455669 1.243376 -1.810358 6 1 0 -2.185850 -0.000354 1.455315 7 1 0 -3.346314 -0.000216 0.003958 8 1 0 -0.455589 -1.242676 -1.810869 9 8 0 -1.656835 -1.158724 -0.190459 10 6 0 0.846866 1.295405 -0.006150 11 6 0 2.043590 0.670902 -0.702086 12 6 0 2.043769 -0.670098 -0.702479 13 6 0 0.847218 -1.295319 -0.006879 14 6 0 0.725758 -0.771028 1.446750 15 6 0 0.725427 0.770206 1.447162 16 1 0 0.884743 2.401533 -0.012343 17 1 0 2.778149 1.310006 -1.166690 18 1 0 2.778502 -1.308730 -1.167457 19 1 0 0.885365 -2.401431 -0.013763 20 1 0 -0.218273 -1.159723 1.876370 21 1 0 1.539184 1.166999 2.075423 22 1 0 -0.218820 1.158263 1.876885 23 1 0 1.539768 -1.167814 2.074688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.448789 0.000000 3 C 2.367398 1.438994 0.000000 4 C 1.559107 2.390011 2.367444 0.000000 5 H 1.105837 2.018850 3.113805 2.258075 0.000000 6 H 2.985051 2.080927 1.099039 2.985112 3.899360 7 H 3.151683 2.057731 1.099892 3.151706 3.632367 8 H 2.258072 3.136360 3.113785 1.105837 2.486051 9 O 2.389958 2.317367 1.439002 1.448797 3.136392 10 C 1.571513 2.514373 3.429205 2.551227 2.225864 11 C 2.450826 3.767583 4.528712 2.845622 2.793257 12 C 2.845595 4.159665 4.528804 2.450899 3.337060 13 C 2.551295 3.510953 3.429437 1.571553 3.375652 14 C 2.959889 3.475712 3.311249 2.521396 4.007785 15 C 2.521387 2.916779 3.310974 2.959694 3.497186 16 H 2.218161 2.834965 4.011742 3.522566 2.524063 17 H 3.244497 4.543958 5.469146 3.822323 3.297928 18 H 3.822285 5.168868 5.469295 3.244607 4.169703 19 H 3.522615 4.378245 4.012091 2.218193 4.279105 20 H 3.316663 3.422732 2.827781 2.717578 4.407176 21 H 3.497634 3.917708 4.368682 3.984134 4.368588 22 H 2.717494 2.518102 2.827204 3.316283 3.695823 23 H 3.984253 4.556442 4.369028 3.497671 4.988906 6 7 8 9 10 6 H 0.000000 7 H 1.858256 0.000000 8 H 3.899375 3.632300 0.000000 9 O 2.080926 2.057737 2.018853 0.000000 10 C 3.607248 4.388792 3.375685 3.510732 0.000000 11 C 4.795114 5.477222 3.337225 4.159620 1.518709 12 C 4.795238 5.477298 2.793414 3.767677 2.404299 13 C 3.607553 4.388977 2.225861 2.514486 2.590724 14 C 3.011888 4.388345 3.497158 2.916764 2.528978 15 C 3.011538 4.388105 4.007650 3.475305 1.550063 16 H 4.165528 4.865235 4.279187 4.377988 1.106794 17 H 5.764828 6.371511 4.169917 5.168823 2.253202 18 H 5.765030 6.371640 3.298133 4.544143 3.444034 19 H 4.166020 4.865518 2.523977 2.835194 3.697044 20 H 2.322236 3.825575 3.695800 2.518183 3.272011 21 H 3.952610 5.433364 4.988879 4.556067 2.197439 22 H 2.321491 3.825068 4.406824 3.422021 2.168021 23 H 3.953076 5.433692 4.368593 3.917811 3.298097 11 12 13 14 15 11 C 0.000000 12 C 1.341001 0.000000 13 C 2.404297 1.518715 0.000000 14 C 2.904021 2.523197 1.550054 0.000000 15 C 2.523228 2.904042 2.528925 1.541234 0.000000 16 H 2.194026 3.354779 3.697046 3.495621 2.194712 17 H 1.078836 2.162318 3.444035 3.920851 3.367087 18 H 2.162316 1.078836 2.253215 3.367039 3.920883 19 H 3.354773 2.194024 1.106791 2.194718 3.495592 20 H 3.887885 3.465116 2.168014 1.107634 2.190757 21 H 2.866198 3.368423 3.298152 2.193819 1.101979 22 H 3.465128 3.887844 3.271860 2.190755 1.107634 23 H 3.368261 2.866076 2.197453 1.101979 2.193824 16 17 18 19 20 16 H 0.000000 17 H 2.471626 0.000000 18 H 4.322807 2.618736 0.000000 19 H 4.802964 4.322804 2.471634 0.000000 20 H 4.179285 4.933389 4.274079 2.516438 0.000000 21 H 2.512196 3.473727 4.263967 4.186391 2.922655 22 H 2.516496 4.274132 4.933357 4.179138 2.317986 23 H 4.186285 4.263767 3.473589 2.512306 1.769210 21 22 23 21 H 0.000000 22 H 1.769201 0.000000 23 H 2.334813 2.922737 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9882783 1.1700063 1.0735463 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.3865185380 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_PM6_EXO_IRC.chk" B after Tr= 0.000777 0.000000 0.000347 Rot= 1.000000 0.000000 0.000022 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112019152762 A.U. after 11 cycles NFock= 10 Conv=0.58D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.10D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.66D-04 Max=2.58D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.87D-05 Max=4.00D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.13D-06 Max=5.99D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.21D-06 Max=1.02D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.01D-07 Max=2.18D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=3.18D-08 Max=2.29D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.72D-09 Max=3.52D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002289793 -0.000380959 0.003044534 2 8 0.003727771 0.000250114 -0.000497371 3 6 0.003579199 -0.000003385 -0.001015288 4 6 0.002290449 0.000380701 0.003044577 5 1 0.000132216 -0.000653270 -0.000055871 6 1 0.000239972 -0.000000154 -0.000079851 7 1 0.000330795 -0.000000444 -0.000181259 8 1 0.000131926 0.000653509 -0.000055741 9 8 0.003732416 -0.000257149 -0.000494494 10 6 -0.007484323 0.000612824 -0.003133632 11 6 -0.002977885 0.000138631 0.002443084 12 6 -0.002984792 -0.000140811 0.002442615 13 6 -0.007498803 -0.000606267 -0.003138867 14 6 0.001075558 -0.000196711 -0.002097246 15 6 0.001082760 0.000203152 -0.002093023 16 1 -0.000731419 0.000083939 -0.000312896 17 1 0.000340919 0.000033704 0.001712625 18 1 0.000339916 -0.000035232 0.001712952 19 1 -0.000732715 -0.000083497 -0.000313172 20 1 0.000730484 -0.000130466 0.000758426 21 1 0.000827840 -0.000121605 -0.001223726 22 1 0.000730852 0.000131261 0.000758528 23 1 0.000827070 0.000122115 -0.001224905 ------------------------------------------------------------------- Cartesian Forces: Max 0.007498803 RMS 0.001942443 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004006 at pt 33 Maximum DWI gradient std dev = 0.012341027 at pt 37 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25547 NET REACTION COORDINATE UP TO THIS POINT = 4.12008 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.401031 0.778952 -0.806334 2 8 0 -1.651797 1.159601 -0.190412 3 6 0 -2.299391 -0.000192 0.361481 4 6 0 -0.400909 -0.778658 -0.806663 5 1 0 -0.454661 1.232178 -1.814834 6 1 0 -2.178513 -0.000361 1.453820 7 1 0 -3.338693 -0.000228 0.001285 8 1 0 -0.454593 -1.231462 -1.815351 9 8 0 -1.651584 -1.159698 -0.190782 10 6 0 0.833595 1.298304 -0.011274 11 6 0 2.037126 0.671082 -0.694297 12 6 0 2.037289 -0.670286 -0.694693 13 6 0 0.833918 -1.298206 -0.012012 14 6 0 0.729827 -0.771520 1.442322 15 6 0 0.729514 0.770716 1.442743 16 1 0 0.867389 2.404937 -0.019196 17 1 0 2.788615 1.311182 -1.129124 18 1 0 2.788938 -1.309944 -1.129890 19 1 0 0.867977 -2.404825 -0.020621 20 1 0 -0.200758 -1.163407 1.895109 21 1 0 1.562405 1.163458 2.049540 22 1 0 -0.201287 1.161974 1.895630 23 1 0 1.562964 -1.164262 2.048782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.445223 0.000000 3 C 2.361064 1.438431 0.000000 4 C 1.557610 2.387747 2.361102 0.000000 5 H 1.106961 2.019194 3.107749 2.250058 0.000000 6 H 2.979105 2.080010 1.099008 2.979162 3.895499 7 H 3.144715 2.056107 1.099950 3.144728 3.624190 8 H 2.250056 3.129042 3.107716 1.106962 2.463641 9 O 2.387709 2.319299 1.438437 1.445230 3.129096 10 C 1.557609 2.495696 3.411837 2.543701 2.217387 11 C 2.443112 3.755090 4.513386 2.838730 2.789164 12 C 2.838689 4.148751 4.513459 2.443172 3.329249 13 C 2.543743 3.500203 3.412032 1.557625 3.363546 14 C 2.956223 3.473785 3.307465 2.517250 4.003359 15 C 2.517250 2.913601 3.307218 2.956052 3.496717 16 H 2.207329 2.815399 3.994753 3.516242 2.519423 17 H 3.249815 4.541080 5.461630 3.826810 3.315913 18 H 3.826758 5.167340 5.461751 3.249902 4.177616 19 H 3.516271 4.368435 3.995057 2.207340 4.265719 20 H 3.333265 3.442568 2.847691 2.736359 4.423457 21 H 3.486967 3.917716 4.372310 3.972948 4.359664 22 H 2.736277 2.540779 2.847153 3.332910 3.719767 23 H 3.973039 4.555109 4.372622 3.486983 4.974059 6 7 8 9 10 6 H 0.000000 7 H 1.858999 0.000000 8 H 3.895509 3.624105 0.000000 9 O 2.080008 2.056112 2.019198 0.000000 10 C 3.592467 4.369706 3.363605 3.500016 0.000000 11 C 4.778793 5.462044 3.329430 4.148719 1.519348 12 C 4.778901 5.462101 2.789313 3.755161 2.406509 13 C 3.592744 4.369852 2.217373 2.495769 2.596510 14 C 3.008864 4.384556 3.496688 2.913559 2.531379 15 C 3.008538 4.384344 4.003249 3.473403 1.550273 16 H 4.151235 4.845242 4.265818 4.368213 1.107177 17 H 5.750139 6.367223 4.177840 5.167311 2.252079 18 H 5.750317 6.367321 3.316099 4.541226 3.446394 19 H 4.151689 4.845476 2.519330 2.815579 3.703300 20 H 2.336434 3.845281 3.719754 2.540836 3.280884 21 H 3.962805 5.437856 4.974063 4.554758 2.190046 22 H 2.335731 3.844811 4.423130 3.441894 2.173902 23 H 3.963243 5.438149 4.359653 3.917778 3.292422 11 12 13 14 15 11 C 0.000000 12 C 1.341368 0.000000 13 C 2.406516 1.519354 0.000000 14 C 2.890549 2.507296 1.550265 0.000000 15 C 2.507333 2.890570 2.531334 1.542236 0.000000 16 H 2.197794 3.358862 3.703301 3.499263 2.197033 17 H 1.078674 2.163201 3.446401 3.897254 3.338637 18 H 2.163198 1.078674 2.252086 3.338580 3.897283 19 H 3.358862 2.197792 1.107176 2.197037 3.499238 20 H 3.883104 3.458192 2.173899 1.106607 2.193370 21 H 2.827797 3.334508 3.292489 2.192269 1.102795 22 H 3.458207 3.883062 3.280737 2.193367 1.106608 23 H 3.334337 2.827658 2.190051 1.102795 2.192273 16 17 18 19 20 16 H 0.000000 17 H 2.473731 0.000000 18 H 4.327394 2.621126 0.000000 19 H 4.809762 4.327394 2.473729 0.000000 20 H 4.187909 4.919952 4.255629 2.520582 0.000000 21 H 2.510775 3.410179 4.210805 4.183353 2.923507 22 H 2.520632 4.255692 4.919919 4.187767 2.325380 23 H 4.183245 4.210597 3.410014 2.510863 1.770404 21 22 23 21 H 0.000000 22 H 1.770396 0.000000 23 H 2.327720 2.923595 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9929286 1.1775368 1.0774484 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.8272508332 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_PM6_EXO_IRC.chk" B after Tr= 0.000966 0.000000 0.000390 Rot= 1.000000 0.000000 -0.000019 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113072303179 A.U. after 11 cycles NFock= 10 Conv=0.33D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.01D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.67D-04 Max=2.58D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.89D-05 Max=4.03D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.23D-06 Max=6.25D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.24D-06 Max=9.68D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.08D-07 Max=2.29D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=3.26D-08 Max=2.35D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.79D-09 Max=3.45D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000412214 -0.000178896 -0.000909209 2 8 0.001390419 0.000457475 0.000029734 3 6 0.001695671 -0.000002821 -0.000132193 4 6 -0.000414729 0.000181880 -0.000912191 5 1 -0.000031503 -0.000139396 -0.000114680 6 1 0.000184136 -0.000000179 -0.000015058 7 1 0.000138978 -0.000000310 0.000000391 8 1 -0.000031855 0.000139963 -0.000114938 9 8 0.001393840 -0.000463373 0.000031672 10 6 -0.002628120 0.001048802 -0.000905329 11 6 -0.001353071 0.000173090 0.002465922 12 6 -0.001357678 -0.000175789 0.002464690 13 6 -0.002634319 -0.001046102 -0.000907548 14 6 0.001475721 -0.000219041 -0.000926444 15 6 0.001481353 0.000224441 -0.000924052 16 1 -0.000340063 0.000082385 -0.000120084 17 1 0.000023387 -0.000149013 0.000820007 18 1 0.000022648 0.000148041 0.000819925 19 1 -0.000340800 -0.000082187 -0.000120082 20 1 0.000518537 -0.000020781 0.000306659 21 1 0.000350682 -0.000134199 -0.000571909 22 1 0.000519127 0.000021627 0.000306919 23 1 0.000349855 0.000134385 -0.000572202 ------------------------------------------------------------------- Cartesian Forces: Max 0.002634319 RMS 0.000871997 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 = 0.000000696 at pt 31 Maximum DWI gradient std dev = 0.025671349 at pt 37 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25138 NET REACTION COORDINATE UP TO THIS POINT = 4.37146 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.404057 0.778745 -0.812852 2 8 0 -1.649210 1.160790 -0.190600 3 6 0 -2.292896 -0.000207 0.362976 4 6 0 -0.403944 -0.778434 -0.813198 5 1 0 -0.458646 1.229822 -1.822323 6 1 0 -2.166510 -0.000374 1.454721 7 1 0 -3.333671 -0.000248 0.007040 8 1 0 -0.458593 -1.229067 -1.822864 9 8 0 -1.648984 -1.160909 -0.190966 10 6 0 0.823257 1.301836 -0.015396 11 6 0 2.032937 0.671310 -0.681724 12 6 0 2.033080 -0.670531 -0.682127 13 6 0 0.823553 -1.301726 -0.016144 14 6 0 0.737376 -0.772103 1.438381 15 6 0 0.737095 0.771328 1.438812 16 1 0 0.851618 2.408579 -0.025091 17 1 0 2.797586 1.309431 -1.095503 18 1 0 2.797869 -1.308237 -1.096285 19 1 0 0.852166 -2.408456 -0.026509 20 1 0 -0.181526 -1.165332 1.911072 21 1 0 1.584937 1.160266 2.028135 22 1 0 -0.182005 1.163956 1.911618 23 1 0 1.585434 -1.161065 2.027374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443455 0.000000 3 C 2.357339 1.438295 0.000000 4 C 1.557179 2.387238 2.357363 0.000000 5 H 1.107015 2.021071 3.106923 2.248203 0.000000 6 H 2.975761 2.079178 1.099036 2.975814 3.894765 7 H 3.140333 2.055354 1.099956 3.140329 3.622900 8 H 2.248200 3.129420 3.106872 1.107015 2.458889 9 O 2.387224 2.321699 1.438299 1.443462 3.129508 10 C 1.554304 2.482677 3.398366 2.543626 2.216629 11 C 2.442883 3.746866 4.500574 2.838562 2.796585 12 C 2.838508 4.141811 4.500626 2.442930 3.334679 13 C 2.543645 3.494135 3.398520 1.554310 3.363785 14 C 2.962440 3.476414 3.306791 2.524333 4.008786 15 C 2.524337 2.915669 3.306590 2.962311 3.503572 16 H 2.203100 2.799735 3.980052 3.514912 2.517202 17 H 3.257613 4.540368 5.454844 3.832581 3.337313 18 H 3.832513 5.166515 5.454931 3.257674 4.192108 19 H 3.514923 4.361575 3.980299 2.203103 4.263830 20 H 3.353911 3.461498 2.865659 2.760580 4.444299 21 H 3.488963 3.922052 4.376875 3.973333 4.359713 22 H 2.760513 2.563596 2.865210 3.353619 3.744754 23 H 3.973390 4.557779 4.377129 3.488966 4.971396 6 7 8 9 10 6 H 0.000000 7 H 1.859582 0.000000 8 H 3.894769 3.622791 0.000000 9 O 2.079173 2.055361 2.021080 0.000000 10 C 3.577108 4.356142 3.363859 3.493982 0.000000 11 C 4.759297 5.452144 3.334870 4.141788 1.518184 12 C 4.759389 5.452178 2.796726 3.746905 2.407994 13 C 3.577350 4.356248 2.216622 2.482706 2.603562 14 C 3.004727 4.383825 3.503552 2.915588 2.534180 15 C 3.004447 4.383656 4.008713 3.476074 1.550350 16 H 4.135456 4.829092 4.263931 4.361395 1.107149 17 H 5.732493 6.365782 4.192342 5.166503 2.250481 18 H 5.732643 6.365842 3.337474 4.540464 3.446723 19 H 4.135856 4.829267 2.517129 2.799852 3.710422 20 H 2.346390 3.862483 3.744743 2.563594 3.287520 21 H 3.968531 5.442823 4.971430 4.557467 2.185456 22 H 2.345780 3.862097 4.444031 3.460908 2.177830 23 H 3.968907 5.443055 4.359703 3.922053 3.289333 11 12 13 14 15 11 C 0.000000 12 C 1.341842 0.000000 13 C 2.408003 1.518188 0.000000 14 C 2.873459 2.487111 1.550345 0.000000 15 C 2.487144 2.873485 2.534152 1.543432 0.000000 16 H 2.201087 3.362807 3.710422 3.503076 2.199254 17 H 1.078471 2.162314 3.446732 3.872702 3.310277 18 H 2.162311 1.078471 2.250483 3.310227 3.872738 19 H 3.362810 2.201085 1.107149 2.199257 3.503061 20 H 3.872943 3.445865 2.177831 1.105642 2.194891 21 H 2.789824 3.301238 3.289405 2.190940 1.103362 22 H 3.445880 3.872913 3.287400 2.194890 1.105643 23 H 3.301071 2.789697 2.185456 1.103362 2.190942 16 17 18 19 20 16 H 0.000000 17 H 2.478044 0.000000 18 H 4.330136 2.617668 0.000000 19 H 4.817036 4.330138 2.478036 0.000000 20 H 4.193919 4.902963 4.235730 2.523508 0.000000 21 H 2.512326 3.354084 4.162537 4.182618 2.922755 22 H 2.523550 4.235788 4.902945 4.193802 2.329289 23 H 4.182519 4.162334 3.353939 2.512390 1.770789 21 22 23 21 H 0.000000 22 H 1.770783 0.000000 23 H 2.321331 2.922835 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9944446 1.1819302 1.0791136 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.0025496421 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_PM6_EXO_IRC.chk" B after Tr= 0.000895 0.000000 0.000421 Rot= 1.000000 0.000000 -0.000088 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113524599102 A.U. after 10 cycles NFock= 9 Conv=0.74D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.08D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.67D-04 Max=2.59D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.90D-05 Max=4.05D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.29D-06 Max=6.36D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.25D-06 Max=9.49D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.11D-07 Max=2.34D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=3.30D-08 Max=2.41D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.82D-09 Max=3.37D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000355423 -0.000021288 -0.000710943 2 8 0.000012764 0.000057146 -0.000134509 3 6 0.000544584 -0.000001750 0.000396974 4 6 -0.000355984 0.000023214 -0.000712808 5 1 -0.000043350 0.000001993 -0.000052015 6 1 0.000125444 -0.000000136 0.000017283 7 1 0.000026690 -0.000000192 0.000106133 8 1 -0.000043421 -0.000001636 -0.000052199 9 8 0.000014910 -0.000060033 -0.000134831 10 6 -0.000746306 0.000188685 -0.000372792 11 6 -0.000068162 0.000078328 0.001136806 12 6 -0.000069934 -0.000080159 0.001136066 13 6 -0.000748677 -0.000187454 -0.000373383 14 6 0.000682796 -0.000094778 -0.000245925 15 6 0.000686795 0.000098124 -0.000244935 16 1 -0.000099994 0.000001256 -0.000040290 17 1 -0.000024363 -0.000080230 0.000305691 18 1 -0.000024535 0.000079640 0.000305471 19 1 -0.000100343 -0.000001151 -0.000040165 20 1 0.000236083 0.000021542 0.000056419 21 1 0.000056991 -0.000044470 -0.000201492 22 1 0.000236915 -0.000020980 0.000056632 23 1 0.000056519 0.000044328 -0.000201189 ------------------------------------------------------------------- Cartesian Forces: Max 0.001136806 RMS 0.000327171 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 = 0.000000095 at pt 21 Maximum DWI gradient std dev = 0.038409139 at pt 37 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25375 NET REACTION COORDINATE UP TO THIS POINT = 4.62522 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.407336 0.778640 -0.819030 2 8 0 -1.652505 1.159846 -0.195998 3 6 0 -2.282866 -0.000236 0.375141 4 6 0 -0.407220 -0.778306 -0.819400 5 1 0 -0.462309 1.230594 -1.827975 6 1 0 -2.129706 -0.000416 1.463780 7 1 0 -3.332008 -0.000282 0.044238 8 1 0 -0.462232 -1.229784 -1.828555 9 8 0 -1.652265 -1.159992 -0.196401 10 6 0 0.817338 1.302491 -0.019055 11 6 0 2.034202 0.671387 -0.670708 12 6 0 2.034330 -0.670635 -0.671106 13 6 0 0.817605 -1.302364 -0.019795 14 6 0 0.741420 -0.772386 1.435471 15 6 0 0.741211 0.771659 1.435905 16 1 0 0.842620 2.409279 -0.030235 17 1 0 2.807423 1.308894 -1.068813 18 1 0 2.807673 -1.307756 -1.069591 19 1 0 0.843119 -2.409140 -0.031619 20 1 0 -0.170838 -1.166463 1.918605 21 1 0 1.596475 1.159207 2.015715 22 1 0 -0.171178 1.165218 1.919214 23 1 0 1.596821 -1.160031 2.015011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443583 0.000000 3 C 2.355908 1.438522 0.000000 4 C 1.556946 2.386587 2.355922 0.000000 5 H 1.106913 2.021119 3.111767 2.248541 0.000000 6 H 2.963900 2.080575 1.099360 2.963946 3.889891 7 H 3.147325 2.055320 1.100089 3.147312 3.640798 8 H 2.248538 3.129269 3.111715 1.106912 2.460378 9 O 2.386590 2.319839 1.438524 1.443589 3.129366 10 C 1.553771 2.480278 3.385816 2.543582 2.216948 11 C 2.448389 3.749100 4.492433 2.843283 2.807943 12 C 2.843240 4.143566 4.492466 2.448418 3.344581 13 C 2.543587 3.492130 3.385917 1.553771 3.365052 14 C 2.967844 3.482254 3.296486 2.530584 4.013848 15 C 2.530601 2.922956 3.296374 2.967775 3.508846 16 H 2.200811 2.795391 3.967210 3.513627 2.514758 17 H 3.267757 4.546975 5.450675 3.840904 3.357619 18 H 3.840848 5.171597 5.450729 3.267790 4.208462 19 H 3.513630 4.358076 3.967373 2.200811 4.263649 20 H 3.366601 3.475428 2.864093 2.775466 4.457320 21 H 3.492259 3.930337 4.368647 3.975755 4.360922 22 H 2.775463 2.582341 2.863856 3.366453 3.759051 23 H 3.975787 4.563827 4.368784 3.492247 4.972288 6 7 8 9 10 6 H 0.000000 7 H 1.860276 0.000000 8 H 3.889895 3.640693 0.000000 9 O 2.080569 2.055328 2.021132 0.000000 10 C 3.547031 4.349516 3.365116 3.492021 0.000000 11 C 4.727101 5.455135 3.344734 4.143544 1.517795 12 C 4.727169 5.455151 2.808052 3.749106 2.408208 13 C 3.547211 4.349576 2.216949 2.480266 2.604855 14 C 2.973231 4.373155 3.508826 2.922836 2.535059 15 C 2.973052 4.373070 4.013820 3.482015 1.550641 16 H 4.107728 4.820689 4.263728 4.357953 1.107133 17 H 5.701189 6.375377 4.208651 5.171588 2.249994 18 H 5.701299 6.375405 3.357735 4.547015 3.446513 19 H 4.108023 4.820792 2.514717 2.795436 3.711742 20 H 2.324585 3.855675 3.759006 2.582232 3.290403 21 H 3.941292 5.433330 4.972320 4.563601 2.183546 22 H 2.324211 3.855486 4.457188 3.475061 2.180113 23 H 3.941518 5.433445 4.360914 3.930256 3.287709 11 12 13 14 15 11 C 0.000000 12 C 1.342022 0.000000 13 C 2.408213 1.517796 0.000000 14 C 2.862125 2.473791 1.550639 0.000000 15 C 2.473803 2.862144 2.535049 1.544046 0.000000 16 H 2.202349 3.364039 3.711742 3.504502 2.200375 17 H 1.078320 2.162031 3.446517 3.856363 3.291119 18 H 2.162030 1.078320 2.249993 3.291103 3.856390 19 H 3.364040 2.202346 1.107133 2.200377 3.504497 20 H 3.865803 3.437326 2.180111 1.104956 2.195712 21 H 2.765220 3.280099 3.287746 2.190629 1.103562 22 H 3.437334 3.865796 3.290351 2.195712 1.104957 23 H 3.280013 2.765167 2.183546 1.103561 2.190630 16 17 18 19 20 16 H 0.000000 17 H 2.479907 0.000000 18 H 4.331056 2.616651 0.000000 19 H 4.818420 4.331056 2.479901 0.000000 20 H 4.196547 4.891022 4.221469 2.525020 0.000000 21 H 2.513343 3.317094 4.131831 4.182371 2.922596 22 H 2.525040 4.221494 4.891024 4.196496 2.331681 23 H 4.182323 4.131721 3.317040 2.513372 1.770298 21 22 23 21 H 0.000000 22 H 1.770295 0.000000 23 H 2.319238 2.922632 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9962086 1.1828977 1.0794511 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.0506910694 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_PM6_EXO_IRC.chk" B after Tr= 0.000868 0.000001 0.000796 Rot= 1.000000 0.000000 -0.000174 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113645268022 A.U. after 10 cycles NFock= 9 Conv=0.97D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.15D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.51D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.67D-04 Max=2.47D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.89D-05 Max=4.05D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.25D-06 Max=6.26D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.24D-06 Max=9.35D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.12D-07 Max=2.36D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=3.29D-08 Max=2.44D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.79D-09 Max=3.31D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020229 0.000001099 -0.000068580 2 8 -0.000184547 -0.000140667 -0.000150571 3 6 0.000287295 -0.000000703 0.000319819 4 6 -0.000020030 -0.000000757 -0.000069024 5 1 0.000001764 -0.000000006 -0.000005413 6 1 0.000069857 -0.000000082 -0.000162090 7 1 0.000181650 -0.000000078 0.000129667 8 1 0.000001876 0.000000071 -0.000005486 9 8 -0.000184884 0.000140151 -0.000152588 10 6 -0.000008670 -0.000009566 -0.000025669 11 6 0.000037600 0.000035355 0.000074730 12 6 0.000037428 -0.000035806 0.000075216 13 6 -0.000009053 0.000009940 -0.000025411 14 6 -0.000042069 -0.000017627 0.000010689 15 6 -0.000040730 0.000018961 0.000010760 16 1 -0.000000203 -0.000007609 -0.000000977 17 1 -0.000053499 -0.000035556 0.000051131 18 1 -0.000053470 0.000035404 0.000051195 19 1 -0.000000285 0.000007633 -0.000000888 20 1 0.000028244 0.000006722 -0.000010547 21 1 -0.000028599 -0.000008690 -0.000017849 22 1 0.000028955 -0.000006647 -0.000010695 23 1 -0.000028403 0.000008458 -0.000017417 ------------------------------------------------------------------- Cartesian Forces: Max 0.000319819 RMS 0.000082555 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 = 0.000000231 at pt 16 Maximum DWI gradient std dev = 0.136368168 at pt 54 Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.22598 NET REACTION COORDINATE UP TO THIS POINT = 4.85119 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.407300 0.778908 -0.822239 2 8 0 -1.656041 1.157816 -0.204504 3 6 0 -2.267156 -0.000278 0.392005 4 6 0 -0.407171 -0.778556 -0.822635 5 1 0 -0.460325 1.231381 -1.830960 6 1 0 -2.076150 -0.000514 1.475018 7 1 0 -3.327046 -0.000304 0.097300 8 1 0 -0.460157 -1.230523 -1.831584 9 8 0 -1.655828 -1.157985 -0.205044 10 6 0 0.815475 1.302443 -0.019170 11 6 0 2.034190 0.671379 -0.667315 12 6 0 2.034310 -0.670662 -0.667680 13 6 0 0.815713 -1.302299 -0.019870 14 6 0 0.738040 -0.772400 1.435405 15 6 0 0.737890 0.771743 1.435819 16 1 0 0.840740 2.409235 -0.030331 17 1 0 2.808570 1.308869 -1.062795 18 1 0 2.808804 -1.307797 -1.063508 19 1 0 0.841183 -2.409080 -0.031631 20 1 0 -0.173459 -1.167360 1.918843 21 1 0 1.593312 1.158846 2.015771 22 1 0 -0.173689 1.166266 1.919463 23 1 0 1.593543 -1.159648 2.015141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443788 0.000000 3 C 2.353845 1.438911 0.000000 4 C 1.557464 2.385644 2.353850 0.000000 5 H 1.106824 2.020027 3.118203 2.249308 0.000000 6 H 2.944478 2.083030 1.099728 2.944495 3.880457 7 H 3.158741 2.055379 1.100099 3.158738 3.667877 8 H 2.249307 3.127569 3.118188 1.106824 2.461903 9 O 2.385646 2.315801 1.438915 1.443790 3.127602 10 C 1.553765 2.482671 3.371759 2.543811 2.217047 11 C 2.448763 3.750816 4.480498 2.843709 2.808964 12 C 2.843695 4.144461 4.480509 2.448772 3.345772 13 C 2.543813 3.492253 3.371793 1.553765 3.365688 14 C 2.969060 3.485206 3.273540 2.531856 4.015016 15 C 2.531865 2.927562 3.273510 2.969042 3.509819 16 H 2.200611 2.798268 3.955141 3.513835 2.514433 17 H 3.268110 4.548872 5.439973 3.841355 3.358833 18 H 3.841338 5.172232 5.439991 3.268121 4.209942 19 H 3.513836 4.357610 3.955196 2.200611 4.264325 20 H 3.369892 3.480388 2.841987 2.778758 4.460636 21 H 3.493007 3.935469 4.345503 3.976431 4.361195 22 H 2.778768 2.590111 2.841928 3.369859 3.761923 23 H 3.976443 4.566975 4.345539 3.493002 4.972714 6 7 8 9 10 6 H 0.000000 7 H 1.860873 0.000000 8 H 3.880461 3.667845 0.000000 9 O 2.083031 2.055385 2.020031 0.000000 10 C 3.505965 4.344099 3.365709 3.492219 0.000000 11 C 4.683581 5.456982 3.345821 4.144454 1.517762 12 C 4.683603 5.456988 2.809001 3.750818 2.408167 13 C 3.506025 4.344120 2.217048 2.482666 2.604743 14 C 2.918398 4.348746 3.509811 2.927517 2.535105 15 C 2.918346 4.348724 4.015010 3.485135 1.550695 16 H 4.072004 4.815871 4.264350 4.357572 1.107136 17 H 5.658222 6.380089 4.210002 5.172229 2.249805 18 H 5.658259 6.380100 3.358872 4.548884 3.446355 19 H 4.072103 4.815908 2.514422 2.798281 3.711633 20 H 2.275686 3.824285 3.761900 2.590058 3.291476 21 H 3.886062 5.406855 4.972721 4.566906 2.183262 22 H 2.275580 3.824241 4.460607 3.480288 2.180662 23 H 3.886126 5.406883 4.361192 3.935433 3.287203 11 12 13 14 15 11 C 0.000000 12 C 1.342041 0.000000 13 C 2.408169 1.517762 0.000000 14 C 2.861107 2.472576 1.550694 0.000000 15 C 2.472577 2.861109 2.535102 1.544144 0.000000 16 H 2.202320 3.364013 3.711633 3.504530 2.200353 17 H 1.078176 2.161975 3.446356 3.854838 3.289269 18 H 2.161975 1.078176 2.249805 3.289267 3.854843 19 H 3.364014 2.202319 1.107136 2.200353 3.504528 20 H 3.865603 3.436721 2.180660 1.104779 2.196359 21 H 2.762416 3.277573 3.287207 2.190440 1.103603 22 H 3.436723 3.865601 3.291466 2.196358 1.104779 23 H 3.277560 2.762410 2.183263 1.103602 2.190440 16 17 18 19 20 16 H 0.000000 17 H 2.479746 0.000000 18 H 4.330942 2.616666 0.000000 19 H 4.818315 4.330942 2.479743 0.000000 20 H 4.197608 4.890232 4.219957 2.525018 0.000000 21 H 2.513239 3.313145 4.128403 4.181824 2.922689 22 H 2.525022 4.219961 4.890232 4.197599 2.333627 23 H 4.181817 4.128385 3.313139 2.513245 1.769640 21 22 23 21 H 0.000000 22 H 1.769639 0.000000 23 H 2.318495 2.922694 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9947709 1.1846623 1.0819686 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1599264592 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_PM6_EXO_IRC.chk" B after Tr= 0.000548 0.000001 0.000829 Rot= 1.000000 0.000001 -0.000216 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113670894835 A.U. after 11 cycles NFock= 10 Conv=0.31D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.12D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.48D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.68D-04 Max=2.33D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.88D-05 Max=4.08D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.15D-06 Max=5.98D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.21D-06 Max=9.57D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.09D-07 Max=2.33D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=3.25D-08 Max=2.44D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.76D-09 Max=3.28D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000029083 0.000007758 -0.000013218 2 8 -0.000131715 -0.000209882 0.000148450 3 6 0.000006132 -0.000001092 -0.000018483 4 6 -0.000029294 -0.000007967 -0.000013375 5 1 0.000003502 -0.000003669 -0.000000022 6 1 -0.000034204 -0.000000139 -0.000361785 7 1 0.000366417 -0.000000174 0.000086588 8 1 0.000003570 0.000003733 0.000000030 9 8 -0.000132315 0.000211142 0.000148408 10 6 -0.000006721 -0.000000051 -0.000002086 11 6 -0.000001090 0.000001147 0.000009287 12 6 -0.000001145 -0.000001333 0.000009418 13 6 -0.000006937 0.000000127 -0.000001943 14 6 0.000005087 -0.000003407 0.000000311 15 6 0.000005123 0.000003746 0.000000265 16 1 0.000000012 -0.000000544 -0.000000013 17 1 -0.000002091 -0.000001222 0.000002382 18 1 -0.000002127 0.000001222 0.000002424 19 1 -0.000000022 0.000000554 0.000000010 20 1 -0.000005873 -0.000000129 0.000001691 21 1 -0.000000729 -0.000000223 0.000000007 22 1 -0.000005759 0.000000166 0.000001629 23 1 -0.000000738 0.000000236 0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366417 RMS 0.000080257 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 = 0.000000655 at pt 39 Maximum DWI gradient std dev = 0.549275896 at pt 271 WARNING: Bulirsch-Stoer Method is not Converging Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25318 NET REACTION COORDINATE UP TO THIS POINT = 5.10438 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000244 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.622367 0.693422 -0.986566 2 8 0 -1.678111 1.165341 -0.178501 3 6 0 -2.342799 -0.000170 0.379172 4 6 0 -0.622345 -0.693072 -0.986873 5 1 0 -0.332596 1.423564 -1.718020 6 1 0 -2.199116 -0.000344 1.467221 7 1 0 -3.384728 -0.000195 0.032344 8 1 0 -0.332449 -1.423012 -1.718454 9 8 0 -1.677925 -1.165401 -0.178882 10 6 0 1.130132 1.358585 0.127336 11 6 0 2.040775 0.709250 -0.680223 12 6 0 2.040989 -0.708466 -0.680641 13 6 0 1.130636 -1.358550 0.126596 14 6 0 0.722429 -0.770786 1.452858 15 6 0 0.722050 0.769937 1.453254 16 1 0 0.954507 2.429610 0.029623 17 1 0 2.629676 1.246320 -1.417072 18 1 0 2.629994 -1.244908 -1.417871 19 1 0 0.955144 -2.429515 0.028142 20 1 0 -0.269068 -1.161591 1.756727 21 1 0 1.438810 1.140997 2.216479 22 1 0 -0.269683 1.160108 1.757175 23 1 0 1.439502 -1.141882 2.215777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.410771 0.000000 3 C 2.303518 1.453005 0.000000 4 C 1.386494 2.285128 2.303509 0.000000 5 H 1.073359 2.060876 3.235142 2.258025 0.000000 6 H 2.998086 2.082946 1.097495 2.998108 3.956914 7 H 3.024884 2.077371 1.098137 3.024837 3.795573 8 H 2.258098 3.298763 3.235123 1.073342 2.846576 9 O 2.285121 2.330742 1.453012 1.410741 3.298725 10 C 2.180475 2.831450 3.737764 2.919235 2.355660 11 C 2.680750 3.780193 4.565229 3.025352 2.687035 12 C 3.025284 4.194640 4.565357 2.680926 3.354938 13 C 2.919373 3.788426 3.738147 2.180738 3.644697 14 C 3.146930 3.488913 3.338004 2.786887 3.997839 15 C 2.786761 2.929120 3.337666 3.146747 3.405362 16 H 2.556075 2.927861 4.110746 3.642920 2.392284 17 H 3.326682 4.483040 5.431918 3.810769 2.982791 18 H 3.810642 5.089706 5.432071 3.326859 3.998471 19 H 3.642926 4.460911 4.111127 2.556161 4.421942 20 H 3.330398 3.338431 2.747165 2.805647 4.331389 21 H 3.835136 3.930867 4.356435 4.227722 4.324119 22 H 2.805405 2.393854 2.746442 3.329932 3.485735 23 H 4.227842 4.557999 4.356883 3.835311 5.019622 6 7 8 9 10 6 H 0.000000 7 H 1.861329 0.000000 8 H 3.956887 3.795538 0.000000 9 O 2.082943 2.077378 2.060813 0.000000 10 C 3.837430 4.715852 3.644635 3.788067 0.000000 11 C 4.805384 5.517893 3.355095 4.194566 1.379514 12 C 4.805542 5.518007 2.687162 3.780327 2.398997 13 C 3.837870 4.716198 2.355628 2.831720 2.717135 14 C 3.021458 4.413661 3.405199 2.929162 2.541152 15 C 3.021049 4.413356 3.997590 3.488449 1.507016 16 H 4.232812 4.973220 4.422073 4.460635 1.089718 17 H 5.761124 6.310916 3.998794 5.089689 2.155558 18 H 5.761335 6.311047 2.982974 4.483255 3.378672 19 H 4.233341 4.973540 2.391974 2.928121 3.793436 20 H 2.270989 3.745621 3.485576 2.394050 3.311188 21 H 3.885685 5.416575 5.019482 4.557550 2.123004 22 H 2.270117 3.744976 4.330871 3.337582 2.157603 23 H 3.886256 5.417012 4.324005 3.931068 3.272558 11 12 13 14 15 11 C 0.000000 12 C 1.417716 0.000000 13 C 2.398981 1.379487 0.000000 14 C 2.911800 2.508845 1.507007 0.000000 15 C 2.508873 2.911835 2.541145 1.540723 0.000000 16 H 2.154877 3.395944 3.793492 3.510269 2.198926 17 H 1.085447 2.170270 3.378666 3.992845 3.479189 18 H 2.170262 1.085451 2.155543 3.479178 3.992895 19 H 3.395913 2.154865 1.089705 2.198943 3.510238 20 H 3.843715 3.388577 2.157612 1.108210 2.192079 21 H 2.989924 3.489475 3.272662 2.179733 1.110830 22 H 3.388568 3.843659 3.311090 2.192087 1.108212 23 H 3.489275 2.989796 2.122974 1.110834 2.179732 16 17 18 19 20 16 H 0.000000 17 H 2.509839 0.000000 18 H 4.290055 2.491228 0.000000 19 H 4.859125 4.290043 2.509854 0.000000 20 H 4.168542 4.926840 4.299950 2.468670 0.000000 21 H 2.584068 3.825173 4.507766 4.215603 2.903469 22 H 2.468747 4.299948 4.926777 4.168350 2.321699 23 H 4.215453 4.507507 3.825086 2.584250 1.769273 21 22 23 21 H 0.000000 22 H 1.769258 0.000000 23 H 2.282880 2.903581 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8962915 1.0945878 1.0204376 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.2014458585 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_PM6_EXO_IRC.chk" B after Tr= -0.006328 -0.000003 -0.004122 Rot= 1.000000 -0.000001 0.000282 -0.000001 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.643632256708E-02 A.U. after 18 cycles NFock= 17 Conv=0.78D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.08D-03 Max=3.15D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.70D-04 Max=7.92D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.63D-04 Max=2.41D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.63D-05 Max=5.03D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.46D-06 Max=8.78D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.61D-06 Max=1.77D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=3.83D-07 Max=4.58D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 46 RMS=9.17D-08 Max=1.28D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.53D-08 Max=1.33D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.29D-09 Max=1.71D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009026681 -0.002863523 -0.007091760 2 8 -0.000364523 0.000288221 0.000624285 3 6 -0.000789376 -0.000001898 0.000485192 4 6 -0.009017370 0.002866372 -0.007076262 5 1 0.000747755 0.000114552 0.000973856 6 1 -0.000030396 -0.000000257 0.000027853 7 1 -0.000051142 0.000000143 0.000032754 8 1 0.000752197 -0.000111247 0.000965681 9 8 -0.000375476 -0.000290282 0.000629807 10 6 0.010247370 0.003166596 0.005035364 11 6 -0.000571215 0.002793904 0.001066767 12 6 -0.000563476 -0.002787088 0.001052092 13 6 0.010226511 -0.003169634 0.005034339 14 6 -0.000095610 0.000040667 -0.000509626 15 6 -0.000095475 -0.000040521 -0.000512087 16 1 0.000145948 0.000055335 0.000147666 17 1 -0.000440423 -0.000172282 -0.000421210 18 1 -0.000440036 0.000172221 -0.000420254 19 1 0.000152900 -0.000061599 0.000153790 20 1 -0.000033822 -0.000033505 -0.000283734 21 1 -0.000171608 -0.000070644 0.000182540 22 1 -0.000032249 0.000034056 -0.000280944 23 1 -0.000173803 0.000070413 0.000183888 ------------------------------------------------------------------- Cartesian Forces: Max 0.010247370 RMS 0.002912410 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 = 0.000020429 at pt 18 Maximum DWI gradient std dev = 0.029150588 at pt 22 Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25763 NET REACTION COORDINATE UP TO THIS POINT = 0.25763 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.636597 0.688151 -0.997437 2 8 0 -1.678686 1.165713 -0.177745 3 6 0 -2.344047 -0.000172 0.379904 4 6 0 -0.636557 -0.687799 -0.997725 5 1 0 -0.318299 1.429280 -1.704319 6 1 0 -2.199749 -0.000346 1.467785 7 1 0 -3.385885 -0.000192 0.032979 8 1 0 -0.318123 -1.428663 -1.704812 9 8 0 -1.678507 -1.165777 -0.178125 10 6 0 1.146513 1.363260 0.134895 11 6 0 2.039638 0.713871 -0.678294 12 6 0 2.039854 -0.713083 -0.678722 13 6 0 1.147000 -1.363227 0.134147 14 6 0 0.722370 -0.770732 1.452189 15 6 0 0.721999 0.769884 1.452584 16 1 0 0.958086 2.431595 0.032811 17 1 0 2.622228 1.243746 -1.425271 18 1 0 2.622555 -1.242331 -1.426058 19 1 0 0.958820 -2.431537 0.031406 20 1 0 -0.270044 -1.162003 1.751455 21 1 0 1.435368 1.139726 2.220480 22 1 0 -0.270632 1.160537 1.751938 23 1 0 1.436023 -1.140624 2.219799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409223 0.000000 3 C 2.299183 1.453604 0.000000 4 C 1.375949 2.279014 2.299177 0.000000 5 H 1.072506 2.061686 3.238977 2.254460 0.000000 6 H 2.999131 2.083019 1.097409 2.999150 3.955493 7 H 3.015651 2.078044 1.098081 3.015619 3.804166 8 H 2.254486 3.303613 3.238981 1.072499 2.857944 9 O 2.279012 2.331490 1.453607 1.409208 3.303597 10 C 2.217528 2.849301 3.755395 2.944318 2.352177 11 C 2.695320 3.778974 4.565779 3.037883 2.669158 12 C 3.037832 4.196235 4.565908 2.695473 3.347007 13 C 2.944461 3.804907 3.755759 2.217749 3.650364 14 C 3.158448 3.488778 3.338634 2.802791 3.985798 15 C 2.802689 2.928812 3.338303 3.158247 3.388666 16 H 2.577601 2.932466 4.115586 3.651782 2.377270 17 H 3.333417 4.478869 5.428616 3.812262 2.959559 18 H 3.812158 5.085040 5.428775 3.333584 3.982908 19 H 3.651893 4.465466 4.116057 2.577782 4.421502 20 H 3.333742 3.335318 2.744539 2.813750 4.319659 21 H 3.853823 3.930584 4.355579 4.241410 4.308507 22 H 2.813563 2.388789 2.743861 3.333300 3.467016 23 H 4.241553 4.557282 4.356005 3.853971 5.008069 6 7 8 9 10 6 H 0.000000 7 H 1.861608 0.000000 8 H 3.955500 3.804157 0.000000 9 O 2.083012 2.078050 2.061681 0.000000 10 C 3.851427 4.734133 3.650277 3.804569 0.000000 11 C 4.805014 5.518341 3.347123 4.196170 1.371369 12 C 4.805176 5.518457 2.669264 3.779118 2.402339 13 C 3.851852 4.734463 2.352157 2.849559 2.726488 14 C 3.022006 4.414255 3.388533 2.928855 2.543439 15 C 3.021605 4.413955 3.985551 3.488326 1.506192 16 H 4.236203 4.978320 4.421498 4.465109 1.089617 17 H 5.759254 6.306448 3.983162 5.085026 2.150845 18 H 5.759468 6.306587 2.959731 4.479099 3.377037 19 H 4.236796 4.978745 2.377140 2.932839 3.800845 20 H 2.270171 3.743184 3.466872 2.388945 3.316151 21 H 3.883349 5.415630 5.007921 4.556848 2.117326 22 H 2.269336 3.742580 4.319182 3.334514 2.159682 23 H 3.883890 5.416047 4.308430 3.930772 3.271097 11 12 13 14 15 11 C 0.000000 12 C 1.426954 0.000000 13 C 2.402332 1.371361 0.000000 14 C 2.911734 2.505966 1.506185 0.000000 15 C 2.505983 2.911769 2.543436 1.540616 0.000000 16 H 2.150814 3.400809 3.800873 3.510711 2.198358 17 H 1.085428 2.173862 3.377039 3.993414 3.481015 18 H 2.173861 1.085429 2.150842 3.481007 3.993458 19 H 3.400799 2.150813 1.089612 2.198365 3.510688 20 H 3.841512 3.382738 2.159673 1.107944 2.192182 21 H 2.991552 3.493376 3.271195 2.179102 1.111460 22 H 3.382733 3.841472 3.316069 2.192191 1.107943 23 H 3.493199 2.991459 2.117316 1.111461 2.179103 16 17 18 19 20 16 H 0.000000 17 H 2.511246 0.000000 18 H 4.289113 2.486077 0.000000 19 H 4.863133 4.289118 2.511260 0.000000 20 H 4.168452 4.923866 4.297694 2.465846 0.000000 21 H 2.585077 3.835486 4.514515 4.215811 2.902822 22 H 2.465914 4.297699 4.923816 4.168307 2.322540 23 H 4.215696 4.514292 3.835424 2.585197 1.769313 21 22 23 21 H 0.000000 22 H 1.769295 0.000000 23 H 2.280350 2.902914 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8911471 1.0906703 1.0170838 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.9615549427 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_PM6_EXO_IRC.chk" B after Tr= 0.000119 0.000000 0.000184 Rot= 1.000000 0.000000 0.000012 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.888045501353E-02 A.U. after 15 cycles NFock= 14 Conv=0.33D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.00D-03 Max=3.37D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.37D-04 Max=7.44D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.48D-04 Max=2.07D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.12D-05 Max=4.83D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.56D-06 Max=8.60D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.53D-06 Max=1.68D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=3.48D-07 Max=3.70D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 41 RMS=7.91D-08 Max=1.00D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.29D-08 Max=1.04D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.85D-09 Max=1.36D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.014174350 -0.004023209 -0.011234866 2 8 -0.000944153 0.000488075 0.001055834 3 6 -0.001360729 -0.000001106 0.000797702 4 6 -0.014164554 0.004025589 -0.011223755 5 1 0.001041204 0.000272513 0.001238781 6 1 -0.000061515 -0.000000015 0.000048515 7 1 -0.000100592 0.000000079 0.000057372 8 1 0.001041593 -0.000272093 0.001237622 9 8 -0.000947205 -0.000490578 0.001055001 10 6 0.015965800 0.005023597 0.008032076 11 6 -0.000611641 0.003795874 0.001497819 12 6 -0.000612429 -0.003796594 0.001495235 13 6 0.015961119 -0.005022290 0.008024046 14 6 0.000119963 0.000017381 -0.000602323 15 6 0.000125779 -0.000016547 -0.000601561 16 1 0.000409129 0.000189302 0.000336940 17 1 -0.000636456 -0.000238449 -0.000659945 18 1 -0.000636318 0.000238639 -0.000659619 19 1 0.000411222 -0.000190422 0.000338223 20 1 -0.000076725 -0.000037816 -0.000502267 21 1 -0.000336040 -0.000125947 0.000385060 22 1 -0.000075778 0.000038777 -0.000501484 23 1 -0.000337324 0.000125241 0.000385596 ------------------------------------------------------------------- Cartesian Forces: Max 0.015965800 RMS 0.004545828 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 = 0.000016896 at pt 45 Maximum DWI gradient std dev = 0.018701349 at pt 24 Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25759 NET REACTION COORDINATE UP TO THIS POINT = 0.51522 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.650990 0.684042 -1.008781 2 8 0 -1.679553 1.166094 -0.176918 3 6 0 -2.345478 -0.000173 0.380721 4 6 0 -0.650941 -0.683689 -1.009059 5 1 0 -0.306080 1.434222 -1.692107 6 1 0 -2.200574 -0.000346 1.468425 7 1 0 -3.387238 -0.000191 0.033706 8 1 0 -0.305902 -1.433600 -1.692607 9 8 0 -1.679376 -1.166159 -0.177299 10 6 0 1.162698 1.368293 0.142991 11 6 0 2.039072 0.717611 -0.676782 12 6 0 2.039288 -0.716825 -0.677213 13 6 0 1.163181 -1.368259 0.142237 14 6 0 0.722633 -0.770731 1.451699 15 6 0 0.722266 0.769884 1.452096 16 1 0 0.964201 2.434375 0.037475 17 1 0 2.615046 1.241201 -1.433317 18 1 0 2.615372 -1.239784 -1.434101 19 1 0 0.964954 -2.434324 0.036079 20 1 0 -0.271208 -1.162343 1.745105 21 1 0 1.430976 1.138193 2.225820 22 1 0 -0.271785 1.160887 1.745594 23 1 0 1.431618 -1.139100 2.225143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.407946 0.000000 3 C 2.295681 1.454164 0.000000 4 C 1.367731 2.274246 2.295677 0.000000 5 H 1.071759 2.062552 3.242414 2.251895 0.000000 6 H 3.001024 2.083075 1.097314 3.001041 3.954246 7 H 3.006993 2.078646 1.098036 3.006966 3.811759 8 H 2.251913 3.307966 3.242417 1.071754 2.867821 9 O 2.274244 2.332252 1.454166 1.407935 3.307955 10 C 2.254826 2.867337 3.773130 2.971049 2.351434 11 C 2.710679 3.778780 4.567034 3.051265 2.654082 12 C 3.051222 4.198268 4.567163 2.710821 3.340323 13 C 2.971194 3.821772 3.773489 2.255029 3.657519 14 C 3.171304 3.489152 3.339769 2.819505 3.975373 15 C 2.819417 2.929062 3.339444 3.171096 3.374145 16 H 2.601376 2.940058 4.122962 3.664183 2.367567 17 H 3.340306 4.475239 5.425729 3.814691 2.938912 18 H 3.814594 5.080860 5.425886 3.340465 3.968848 19 H 3.664316 4.472336 4.123448 2.601567 4.423550 20 H 3.337253 3.331551 2.741310 2.821121 4.307876 21 H 3.873432 3.930562 4.354523 4.256532 4.295945 22 H 2.820950 2.382833 2.740646 3.336814 3.448721 23 H 4.256685 4.556666 4.354940 3.873566 4.998643 6 7 8 9 10 6 H 0.000000 7 H 1.861878 0.000000 8 H 3.954254 3.811751 0.000000 9 O 2.083068 2.078652 2.062551 0.000000 10 C 3.865430 4.752537 3.657432 3.821442 0.000000 11 C 4.805411 5.519499 3.340436 4.198206 1.365081 12 C 4.805573 5.519614 2.654186 3.778925 2.406005 13 C 3.865851 4.752862 2.351409 2.867591 2.736552 14 C 3.023063 4.415368 3.374009 2.929103 2.545938 15 C 3.022667 4.415073 3.975126 3.488707 1.505266 16 H 4.241614 4.986196 4.423525 4.471965 1.089526 17 H 5.757755 6.302429 3.969096 5.080849 2.147141 18 H 5.757968 6.302569 2.939087 4.475471 3.376322 19 H 4.242220 4.986640 2.367462 2.940451 3.809255 20 H 2.269194 3.740204 3.448572 2.382979 3.320689 21 H 3.880473 5.414468 4.998493 4.556238 2.112603 22 H 2.268372 3.739613 4.307407 3.330761 2.160809 23 H 3.881005 5.414875 4.295867 3.930743 3.270274 11 12 13 14 15 11 C 0.000000 12 C 1.434436 0.000000 13 C 2.405999 1.365074 0.000000 14 C 2.911805 2.503748 1.505262 0.000000 15 C 2.503763 2.911838 2.545936 1.540616 0.000000 16 H 2.147740 3.405385 3.809277 3.511566 2.197775 17 H 1.085467 2.176478 3.376324 3.994048 3.482867 18 H 2.176477 1.085467 2.147139 3.482860 3.994089 19 H 3.405377 2.147739 1.089522 2.197781 3.511545 20 H 3.838901 3.377055 2.160800 1.107775 2.192339 21 H 2.995291 3.498390 3.270372 2.178303 1.112011 22 H 3.377049 3.838861 3.320612 2.192348 1.107774 23 H 3.498221 2.995205 2.112598 1.112012 2.178303 16 17 18 19 20 16 H 0.000000 17 H 2.512405 0.000000 18 H 4.288513 2.480985 0.000000 19 H 4.868699 4.288521 2.512416 0.000000 20 H 4.168767 4.920351 4.294844 2.463087 0.000000 21 H 2.585889 3.847326 4.522454 4.216043 2.901893 22 H 2.463150 4.294848 4.920301 4.168634 2.323231 23 H 4.215934 4.522242 3.847269 2.585997 1.769348 21 22 23 21 H 0.000000 22 H 1.769329 0.000000 23 H 2.277293 2.901980 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8852558 1.0862776 1.0133783 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.6721243360 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_PM6_EXO_IRC.chk" B after Tr= 0.000105 0.000000 0.000193 Rot= 1.000000 0.000000 0.000018 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120593612197E-01 A.U. after 14 cycles NFock= 13 Conv=0.66D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.14D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.00D-03 Max=3.41D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.04D-04 Max=6.92D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.31D-04 Max=1.88D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.65D-05 Max=4.39D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.64D-06 Max=8.62D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.38D-06 Max=1.39D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=2.84D-07 Max=3.43D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 31 RMS=6.50D-08 Max=8.77D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=1.07D-08 Max=8.62D-08 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.47D-09 Max=1.00D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.016639547 -0.003580887 -0.013498350 2 8 -0.001588497 0.000574968 0.001316522 3 6 -0.001787091 -0.000001259 0.001011008 4 6 -0.016630377 0.003582964 -0.013487727 5 1 0.000994642 0.000300554 0.001203657 6 1 -0.000091866 -0.000000019 0.000064551 7 1 -0.000139934 0.000000014 0.000076129 8 1 0.000994859 -0.000300322 0.001203293 9 8 -0.001590823 -0.000577134 0.001315437 10 6 0.018431925 0.006096675 0.009783186 11 6 -0.000178790 0.003602380 0.001365803 12 6 -0.000178770 -0.003602617 0.001363300 13 6 0.018427381 -0.006095822 0.009774961 14 6 0.000538324 -0.000043304 -0.000436969 15 6 0.000544183 0.000044195 -0.000435827 16 1 0.000743624 0.000311718 0.000542134 17 1 -0.000696242 -0.000259535 -0.000747998 18 1 -0.000696273 0.000259752 -0.000747627 19 1 0.000745014 -0.000312256 0.000542769 20 1 -0.000111198 -0.000028631 -0.000687619 21 1 -0.000489588 -0.000168217 0.000583052 22 1 -0.000110233 0.000029626 -0.000687030 23 1 -0.000490721 0.000167158 0.000583346 ------------------------------------------------------------------- Cartesian Forces: Max 0.018431925 RMS 0.005307405 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 = 0.000011146 at pt 45 Maximum DWI gradient std dev = 0.010333012 at pt 47 Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25761 NET REACTION COORDINATE UP TO THIS POINT = 0.77283 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.665454 0.681010 -1.020503 2 8 0 -1.680744 1.166466 -0.176050 3 6 0 -2.347096 -0.000174 0.381613 4 6 0 -0.665397 -0.680655 -1.020772 5 1 0 -0.296471 1.438367 -1.681927 6 1 0 -2.201607 -0.000347 1.469141 7 1 0 -3.388816 -0.000191 0.034553 8 1 0 -0.296291 -1.437743 -1.682429 9 8 0 -1.680568 -1.166532 -0.176431 10 6 0 1.178677 1.373534 0.151484 11 6 0 2.039006 0.720564 -0.675642 12 6 0 2.039222 -0.719777 -0.676075 13 6 0 1.179156 -1.373499 0.150722 14 6 0 0.723259 -0.770784 1.451448 15 6 0 0.722897 0.769938 1.451845 16 1 0 0.973212 2.437972 0.043757 17 1 0 2.608281 1.238770 -1.441024 18 1 0 2.608608 -1.237350 -1.441804 19 1 0 0.973977 -2.437924 0.042365 20 1 0 -0.272565 -1.162534 1.737619 21 1 0 1.425554 1.136480 2.232549 22 1 0 -0.273132 1.161087 1.738114 23 1 0 1.426186 -1.137399 2.231875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.406976 0.000000 3 C 2.293003 1.454669 0.000000 4 C 1.361665 2.270757 2.293000 0.000000 5 H 1.071084 2.063446 3.245406 2.250219 0.000000 6 H 3.003721 2.083123 1.097216 3.003735 3.953311 7 H 2.998980 2.079171 1.098012 2.998958 3.818161 8 H 2.250231 3.311765 3.245408 1.071080 2.876110 9 O 2.270754 2.332997 1.454670 1.406968 3.311758 10 C 2.292152 2.885558 3.790925 2.999081 2.354073 11 C 2.726646 3.779545 4.568933 3.065343 2.642405 12 C 3.065307 4.200724 4.569061 2.726777 3.335384 13 C 2.999227 3.838910 3.791278 2.292337 3.666425 14 C 3.185399 3.490117 3.341477 2.836963 3.967145 15 C 2.836888 2.929978 3.341157 3.185187 3.362505 16 H 2.627697 2.951022 4.133177 3.680230 2.364168 17 H 3.347428 4.472262 5.423353 3.818085 2.921551 18 H 3.817994 5.077303 5.423510 3.347579 3.956843 19 H 3.680376 4.481838 4.133672 2.627890 4.428640 20 H 3.340696 3.327061 2.737428 2.827587 4.296342 21 H 3.893855 3.930819 4.353256 4.272956 4.287147 22 H 2.827429 2.376010 2.736777 3.340260 3.431342 23 H 4.273116 4.556194 4.353665 3.893975 4.991989 6 7 8 9 10 6 H 0.000000 7 H 1.862124 0.000000 8 H 3.953319 3.818152 0.000000 9 O 2.083117 2.079176 2.063445 0.000000 10 C 3.879445 4.771036 3.666339 3.838587 0.000000 11 C 4.806517 5.521333 3.335494 4.200664 1.360394 12 C 4.806679 5.521448 2.642507 3.779692 2.409843 13 C 3.879863 4.771356 2.354042 2.885808 2.747033 14 C 3.024687 4.417076 3.362365 2.930015 2.548610 15 C 3.024296 4.416786 3.966897 3.489677 1.504329 16 H 4.249305 4.997201 4.428602 4.481460 1.089426 17 H 5.756692 6.299010 3.957087 5.077293 2.144297 18 H 5.756904 6.299149 2.921728 4.472495 3.376386 19 H 4.249919 4.997655 2.364077 2.951427 3.818511 20 H 2.268031 3.736642 3.431185 2.376148 3.324691 21 H 3.877043 5.413073 4.991836 4.555770 2.109022 22 H 2.267221 3.736064 4.295878 3.326285 2.161084 23 H 3.877568 5.413474 4.287063 3.930993 3.270179 11 12 13 14 15 11 C 0.000000 12 C 1.440342 0.000000 13 C 2.409838 1.360389 0.000000 14 C 2.912014 2.502142 1.504326 0.000000 15 C 2.502156 2.912045 2.548611 1.540722 0.000000 16 H 2.145446 3.409679 3.818529 3.512860 2.197205 17 H 1.085551 2.178276 3.376389 3.994748 3.484705 18 H 2.178274 1.085552 2.144296 3.484700 3.994786 19 H 3.409673 2.145445 1.089422 2.197210 3.512842 20 H 3.835785 3.371396 2.161075 1.107712 2.192500 21 H 3.001147 3.504622 3.270277 2.177383 1.112465 22 H 3.371389 3.835746 3.324618 2.192510 1.107711 23 H 3.504458 3.001065 2.109019 1.112465 2.177382 16 17 18 19 20 16 H 0.000000 17 H 2.513187 0.000000 18 H 4.288286 2.476121 0.000000 19 H 4.875896 4.288296 2.513196 0.000000 20 H 4.169505 4.916229 4.291327 2.460564 0.000000 21 H 2.586369 3.860628 4.531617 4.216301 2.900694 22 H 2.460621 4.291329 4.916178 4.169380 2.323621 23 H 4.216197 4.531414 3.860573 2.586467 1.769371 21 22 23 21 H 0.000000 22 H 1.769352 0.000000 23 H 2.273879 2.900779 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8787045 1.0814233 1.0093540 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.3345715281 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_PM6_EXO_IRC.chk" B after Tr= 0.000088 0.000000 0.000199 Rot= 1.000000 0.000000 0.000026 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.155397013819E-01 A.U. after 14 cycles NFock= 13 Conv=0.53D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.14D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.45D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.76D-04 Max=6.44D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.17D-04 Max=1.76D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.39D-05 Max=3.99D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.82D-06 Max=8.28D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.23D-06 Max=1.11D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=2.20D-07 Max=2.72D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 30 RMS=4.94D-08 Max=6.91D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=8.55D-09 Max=8.27D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017432528 -0.002739798 -0.014429360 2 8 -0.002175080 0.000567271 0.001402640 3 6 -0.002082672 -0.000001272 0.001132582 4 6 -0.017424280 0.002741910 -0.014419599 5 1 0.000773102 0.000268902 0.001001146 6 1 -0.000115875 -0.000000019 0.000074898 7 1 -0.000170744 -0.000000030 0.000093677 8 1 0.000773306 -0.000268908 0.001001064 9 8 -0.002176911 -0.000569300 0.001401588 10 6 0.019087892 0.006443571 0.010525580 11 6 0.000275239 0.002986941 0.001091746 12 6 0.000275249 -0.002986935 0.001089927 13 6 0.019083958 -0.006442704 0.010517363 14 6 0.001002459 -0.000105869 -0.000141926 15 6 0.001008355 0.000106602 -0.000140492 16 1 0.001073826 0.000409970 0.000728029 17 1 -0.000676412 -0.000252647 -0.000740956 18 1 -0.000676473 0.000252853 -0.000740604 19 1 0.001074764 -0.000410350 0.000728244 20 1 -0.000132162 -0.000009903 -0.000827727 21 1 -0.000616391 -0.000186630 0.000739614 22 1 -0.000131218 0.000010938 -0.000827261 23 1 -0.000617405 0.000185405 0.000739829 ------------------------------------------------------------------- Cartesian Forces: Max 0.019087892 RMS 0.005551255 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 = 0.000006720 at pt 34 Maximum DWI gradient std dev = 0.007209158 at pt 47 Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25762 NET REACTION COORDINATE UP TO THIS POINT = 1.03046 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.679906 0.678811 -1.032455 2 8 0 -1.682250 1.166803 -0.175188 3 6 0 -2.348895 -0.000175 0.382567 4 6 0 -0.679844 -0.678454 -1.032716 5 1 0 -0.289676 1.441728 -1.674038 6 1 0 -2.202822 -0.000347 1.469918 7 1 0 -3.390630 -0.000192 0.035558 8 1 0 -0.289495 -1.441103 -1.674540 9 8 0 -1.682075 -1.166870 -0.175570 10 6 0 1.194474 1.378787 0.160197 11 6 0 2.039313 0.722871 -0.674784 12 6 0 2.039528 -0.722084 -0.675218 13 6 0 1.194950 -1.378752 0.159429 14 6 0 0.724253 -0.770881 1.451460 15 6 0 0.723897 0.770035 1.451859 16 1 0 0.985163 2.442291 0.051631 17 1 0 2.602027 1.236496 -1.448234 18 1 0 2.602353 -1.235075 -1.449010 19 1 0 0.985935 -2.442247 0.050240 20 1 0 -0.274063 -1.162532 1.729069 21 1 0 1.419149 1.134736 2.240503 22 1 0 -0.274622 1.161096 1.729568 23 1 0 1.419771 -1.135667 2.239830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.406319 0.000000 3 C 2.291033 1.455110 0.000000 4 C 1.357265 2.268291 2.291031 0.000000 5 H 1.070491 2.064315 3.247936 2.249154 0.000000 6 H 3.007058 2.083173 1.097119 3.007071 3.952742 7 H 2.991609 2.079629 1.098010 2.991591 3.823319 8 H 2.249162 3.314966 3.247937 1.070488 2.882831 9 O 2.268289 2.333673 1.455110 1.406313 3.314960 10 C 2.329310 2.903955 3.808733 3.027928 2.360314 11 C 2.742995 3.781097 4.571341 3.079876 2.634284 12 C 3.079846 4.203517 4.571469 2.743117 3.332404 13 C 3.028074 3.856176 3.809082 2.329480 3.677066 14 C 3.200485 3.491684 3.343765 2.855024 3.961367 15 C 2.854960 2.931594 3.343450 3.200269 3.354062 16 H 2.656607 2.965368 4.146216 3.699609 2.367336 17 H 3.354843 4.469959 5.421515 3.822351 2.907758 18 H 3.822264 5.074392 5.421671 3.354987 3.947118 19 H 3.699765 4.493915 4.146716 2.656799 4.436843 20 H 3.343840 3.321895 2.732960 2.833098 4.285271 21 H 3.914863 3.931318 4.351793 4.290383 4.282284 22 H 2.832953 2.368448 2.732320 3.343406 3.415189 23 H 4.290551 4.555899 4.352197 3.914970 4.988341 6 7 8 9 10 6 H 0.000000 7 H 1.862331 0.000000 8 H 3.952748 3.823311 0.000000 9 O 2.083168 2.079634 2.064314 0.000000 10 C 3.893456 4.789603 3.676983 3.855858 0.000000 11 C 4.808170 5.523738 3.332513 4.203458 1.356898 12 C 4.808332 5.523853 2.634384 3.781245 2.413648 13 C 3.893872 4.789918 2.360276 2.904202 2.757539 14 C 3.026852 4.419390 3.353917 2.931629 2.551380 15 C 3.026466 4.419105 3.961119 3.491250 1.503467 16 H 4.259257 5.011342 4.436797 4.493531 1.089329 17 H 5.756038 6.296267 3.947360 5.074384 2.142079 18 H 5.756249 6.296406 2.907936 4.470192 3.376973 19 H 4.259875 5.011803 2.367251 2.965780 3.828300 20 H 2.266704 3.732560 3.415025 2.368579 3.328102 21 H 3.873098 5.411452 4.988183 4.555479 2.106588 22 H 2.265905 3.731992 4.284812 3.321130 2.160684 23 H 3.873616 5.411846 4.282193 3.931486 3.270797 11 12 13 14 15 11 C 0.000000 12 C 1.444955 0.000000 13 C 2.413644 1.356894 0.000000 14 C 2.912317 2.501018 1.503465 0.000000 15 C 2.501030 2.912346 2.551382 1.540916 0.000000 16 H 2.143669 3.413688 3.828315 3.514551 2.196665 17 H 1.085672 2.179449 3.376976 3.995475 3.486474 18 H 2.179447 1.085673 2.142079 3.486468 3.995510 19 H 3.413683 2.143667 1.089326 2.196670 3.514535 20 H 3.832096 3.365605 2.160676 1.107743 2.192621 21 H 3.008842 3.511991 3.270895 2.176429 1.112808 22 H 3.365597 3.832056 3.328033 2.192631 1.107741 23 H 3.511833 3.008764 2.106587 1.112808 2.176428 16 17 18 19 20 16 H 0.000000 17 H 2.513520 0.000000 18 H 4.288385 2.471571 0.000000 19 H 4.884538 4.288395 2.513528 0.000000 20 H 4.170636 4.911465 4.287099 2.458400 0.000000 21 H 2.586350 3.875092 4.541858 4.216601 2.899306 22 H 2.458453 4.287099 4.911413 4.170519 2.323629 23 H 4.216501 4.541664 3.875039 2.586440 1.769371 21 22 23 21 H 0.000000 22 H 1.769353 0.000000 23 H 2.270403 2.899389 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8717033 1.0761709 1.0050826 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.9577387330 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_PM6_EXO_IRC.chk" B after Tr= 0.000073 0.000000 0.000200 Rot= 1.000000 0.000000 0.000032 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.190754465730E-01 A.U. after 13 cycles NFock= 12 Conv=0.97D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.15D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.48D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.55D-04 Max=6.03D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.08D-04 Max=1.66D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.18D-05 Max=3.65D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.13D-06 Max=7.66D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.11D-06 Max=1.01D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 64 RMS=1.77D-07 Max=1.96D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 26 RMS=3.47D-08 Max=3.93D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=6.11D-09 Max=5.37D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017263838 -0.001950253 -0.014480060 2 8 -0.002649283 0.000487228 0.001337119 3 6 -0.002273629 -0.000001209 0.001183320 4 6 -0.017256600 0.001952332 -0.014471432 5 1 0.000490294 0.000215020 0.000732997 6 1 -0.000131127 -0.000000020 0.000080023 7 1 -0.000194182 -0.000000059 0.000110835 8 1 0.000490500 -0.000215111 0.000733067 9 8 -0.002650732 -0.000489163 0.001336238 10 6 0.018774982 0.006274785 0.010591132 11 6 0.000615560 0.002323803 0.000825633 12 6 0.000615507 -0.002323577 0.000824396 13 6 0.018771560 -0.006273960 0.010583415 14 6 0.001431308 -0.000151853 0.000188343 15 6 0.001437113 0.000152412 0.000189951 16 1 0.001357593 0.000475021 0.000878288 17 1 -0.000613461 -0.000230395 -0.000680456 18 1 -0.000613520 0.000230577 -0.000680121 19 1 0.001358250 -0.000475295 0.000878251 20 1 -0.000139066 0.000012909 -0.000922690 21 1 -0.000709079 -0.000181333 0.000841940 22 1 -0.000138140 -0.000011857 -0.000922293 23 1 -0.000710010 0.000179998 0.000842105 ------------------------------------------------------------------- Cartesian Forces: Max 0.018774982 RMS 0.005497775 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 = 0.000004030 at pt 34 Maximum DWI gradient std dev = 0.005233362 at pt 47 Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25764 NET REACTION COORDINATE UP TO THIS POINT = 1.28809 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.694300 0.677225 -1.044498 2 8 0 -1.684055 1.167082 -0.174386 3 6 0 -2.350867 -0.000176 0.383566 4 6 0 -0.694232 -0.676867 -1.044753 5 1 0 -0.285695 1.444362 -1.668521 6 1 0 -2.204174 -0.000347 1.470739 7 1 0 -3.392688 -0.000192 0.036759 8 1 0 -0.285512 -1.443739 -1.669022 9 8 0 -1.683881 -1.167150 -0.174769 10 6 0 1.210114 1.383894 0.169005 11 6 0 2.039886 0.724667 -0.674136 12 6 0 2.040102 -0.723880 -0.674571 13 6 0 1.210588 -1.383858 0.168231 14 6 0 0.725609 -0.771008 1.451742 15 6 0 0.725258 0.770163 1.452142 16 1 0 0.999951 2.447198 0.061017 17 1 0 2.596358 1.234412 -1.454839 18 1 0 2.596683 -1.232989 -1.455612 19 1 0 1.000729 -2.447157 0.059625 20 1 0 -0.275634 -1.162318 1.719558 21 1 0 1.411861 1.133107 2.249453 22 1 0 -0.276183 1.160892 1.720061 23 1 0 1.412474 -1.134052 2.248782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.405941 0.000000 3 C 2.289640 1.455486 0.000000 4 C 1.354092 2.266591 2.289639 0.000000 5 H 1.069982 2.065124 3.250029 2.248466 0.000000 6 H 3.010854 2.083231 1.097025 3.010864 3.952556 7 H 2.984846 2.080033 1.098028 2.984832 3.827286 8 H 2.248472 3.317566 3.250028 1.069980 2.888101 9 O 2.266588 2.334232 1.455485 1.405936 3.317562 10 C 2.366171 2.922524 3.826523 3.057201 2.370149 11 C 2.759564 3.783282 4.574150 3.094682 2.629656 12 C 3.094656 4.206574 4.574277 2.759679 3.331448 13 C 3.057347 3.873453 3.826866 2.366327 3.689356 14 C 3.216324 3.493847 3.346624 2.873552 3.958111 15 C 2.873499 2.933927 3.346314 3.216105 3.348897 16 H 2.688021 2.982952 4.161930 3.721930 2.376945 17 H 3.362628 4.468336 5.420237 3.827419 2.897580 18 H 3.827336 5.072139 5.420392 3.362766 3.939751 19 H 3.722093 4.508386 4.162433 2.688209 4.448066 20 H 3.346522 3.316139 2.728011 2.837658 4.274806 21 H 3.936224 3.932028 4.350171 4.308529 4.281249 22 H 2.837524 2.360312 2.727382 3.346090 3.400432 23 H 4.308703 4.555815 4.350568 3.936318 4.987711 6 7 8 9 10 6 H 0.000000 7 H 1.862488 0.000000 8 H 3.952562 3.827278 0.000000 9 O 2.083226 2.080037 2.065123 0.000000 10 C 3.907429 4.808219 3.689274 3.873141 0.000000 11 C 4.810216 5.526631 3.331554 4.206517 1.354248 12 C 4.810378 5.526745 2.629754 3.783430 2.417273 13 C 3.907842 4.808530 2.370105 2.922766 2.767752 14 C 3.029507 4.422296 3.348746 2.933958 2.554165 15 C 3.029126 4.422017 3.957863 3.493418 1.502728 16 H 4.271325 5.028478 4.448015 4.508000 1.089241 17 H 5.755757 6.294266 3.939992 5.072133 2.140300 18 H 5.755968 6.294404 2.897758 4.468571 3.377873 19 H 4.271946 5.028943 2.376864 2.983368 3.838327 20 H 2.265249 3.728052 3.400261 2.360436 3.330894 21 H 3.868698 5.409627 4.987550 4.555398 2.105198 22 H 2.264462 3.727496 4.274350 3.315385 2.159765 23 H 3.869209 5.410015 4.281150 3.932189 3.272075 11 12 13 14 15 11 C 0.000000 12 C 1.448547 0.000000 13 C 2.417270 1.354245 0.000000 14 C 2.912683 2.500264 1.502727 0.000000 15 C 2.500275 2.912711 2.554168 1.541171 0.000000 16 H 2.142202 3.417417 3.838340 3.516565 2.196163 17 H 1.085817 2.180171 3.377877 3.996201 3.488134 18 H 2.180170 1.085817 2.140300 3.488129 3.996233 19 H 3.417414 2.142200 1.089239 2.196168 3.516551 20 H 3.827808 3.359571 2.159757 1.107852 2.192664 21 H 3.018047 3.520370 3.272171 2.175532 1.113040 22 H 3.359561 3.827768 3.330828 2.192674 1.107851 23 H 3.520218 3.017971 2.105197 1.113039 2.175531 16 17 18 19 20 16 H 0.000000 17 H 2.513400 0.000000 18 H 4.288763 2.467401 0.000000 19 H 4.894355 4.288774 2.513407 0.000000 20 H 4.172108 4.906062 4.282161 2.456683 0.000000 21 H 2.585683 3.890382 4.552989 4.216949 2.897827 22 H 2.456732 4.282159 4.906009 4.171998 2.323210 23 H 4.216852 4.552802 3.890331 2.585766 1.769346 21 22 23 21 H 0.000000 22 H 1.769327 0.000000 23 H 2.267159 2.897909 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8644473 1.0705824 1.0006247 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.5505034087 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_PM6_EXO_IRC.chk" B after Tr= 0.000061 0.000000 0.000197 Rot= 1.000000 0.000000 0.000038 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.225302037916E-01 A.U. after 12 cycles NFock= 11 Conv=0.89D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.15D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.52D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.38D-04 Max=5.71D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.01D-04 Max=1.59D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.01D-05 Max=3.35D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.56D-06 Max=6.93D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.02D-06 Max=9.02D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 62 RMS=1.59D-07 Max=1.55D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 24 RMS=2.78D-08 Max=3.01D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.38D-09 Max=5.45D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.016567810 -0.001342662 -0.013969575 2 8 -0.003002975 0.000362312 0.001154669 3 6 -0.002383476 -0.000001109 0.001181856 4 6 -0.016561615 0.001344651 -0.013962189 5 1 0.000213106 0.000159526 0.000461358 6 1 -0.000136887 -0.000000017 0.000080636 7 1 -0.000211237 -0.000000078 0.000127384 8 1 0.000213321 -0.000159634 0.000461513 9 8 -0.003004099 -0.000364157 0.001154018 10 6 0.017955858 0.005786447 0.010246150 11 6 0.000829990 0.001751918 0.000606720 12 6 0.000829882 -0.001751532 0.000605947 13 6 0.017952892 -0.005785680 0.010239207 14 6 0.001787739 -0.000175579 0.000497230 15 6 0.001793396 0.000175977 0.000498927 16 1 0.001574912 0.000506434 0.000987465 17 1 -0.000530195 -0.000200702 -0.000594903 18 1 -0.000530234 0.000200853 -0.000594589 19 1 0.001575375 -0.000506628 0.000987269 20 1 -0.000133000 0.000035448 -0.000976140 21 1 -0.000765988 -0.000158244 0.000891347 22 1 -0.000132095 -0.000034399 -0.000975780 23 1 -0.000766860 0.000156854 0.000891481 ------------------------------------------------------------------- Cartesian Forces: Max 0.017955858 RMS 0.005277019 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 = 0.000002426 at pt 34 Maximum DWI gradient std dev = 0.003939203 at pt 47 Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25765 NET REACTION COORDINATE UP TO THIS POINT = 1.54575 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.708612 0.676077 -1.056512 2 8 0 -1.686148 1.167283 -0.173695 3 6 0 -2.353004 -0.000177 0.384596 4 6 0 -0.708539 -0.675717 -1.056760 5 1 0 -0.284372 1.446362 -1.665305 6 1 0 -2.205605 -0.000347 1.471584 7 1 0 -3.394992 -0.000193 0.038187 8 1 0 -0.284186 -1.445739 -1.665804 9 8 0 -1.685974 -1.167353 -0.174078 10 6 0 1.225624 1.388738 0.177831 11 6 0 2.040650 0.726067 -0.673649 12 6 0 2.040866 -0.725280 -0.674085 13 6 0 1.226094 -1.388701 0.177050 14 6 0 0.727313 -0.771151 1.452288 15 6 0 0.726966 0.770306 1.452690 16 1 0 1.017364 2.452536 0.071795 17 1 0 2.591323 1.232540 -1.460782 18 1 0 2.591648 -1.231115 -1.461552 19 1 0 1.018146 -2.452497 0.070401 20 1 0 -0.277194 -1.161888 1.709224 21 1 0 1.403830 1.131712 2.259151 22 1 0 -0.277733 1.160473 1.709730 23 1 0 1.404434 -1.132672 2.258481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.405783 0.000000 3 C 2.288697 1.455798 0.000000 4 C 1.351794 2.265430 2.288696 0.000000 5 H 1.069555 2.065856 3.251739 2.247991 0.000000 6 H 3.014930 2.083300 1.096936 3.014938 3.952742 7 H 2.978648 2.080395 1.098061 2.978636 3.830191 8 H 2.247994 3.319604 3.251738 1.069553 2.892101 9 O 2.265427 2.334636 1.455797 1.405779 3.319601 10 C 2.402655 2.941262 3.844270 3.086611 2.383391 11 C 2.776243 3.785980 4.577282 3.109632 2.628295 12 C 3.109611 4.209847 4.577408 2.776350 3.332458 13 C 3.086757 3.890659 3.844609 2.402798 3.703156 14 C 3.232711 3.496589 3.350032 2.892421 3.957304 15 C 2.892378 2.936977 3.349728 3.232490 3.346901 16 H 2.721742 3.003517 4.180075 3.746778 2.392576 17 H 3.370854 4.467394 5.419537 3.833245 2.890877 18 H 3.833165 5.070544 5.419691 3.370987 3.934703 19 H 3.746945 4.524996 4.180579 2.721925 4.462098 20 H 3.348661 3.309920 2.722719 2.841318 4.265027 21 H 3.957730 3.932933 4.348439 4.327143 4.283734 22 H 2.841195 2.351801 2.722101 3.348231 3.387128 23 H 4.327322 4.555982 4.348831 3.957814 4.989948 6 7 8 9 10 6 H 0.000000 7 H 1.862597 0.000000 8 H 3.952747 3.830183 0.000000 9 O 2.083295 2.080399 2.065855 0.000000 10 C 3.921311 4.826874 3.703076 3.890352 0.000000 11 C 4.812523 5.529952 3.332563 4.209791 1.352190 12 C 4.812684 5.530066 2.628390 3.786129 2.420630 13 C 3.921721 4.827181 2.383340 2.941501 2.777439 14 C 3.032575 4.425771 3.346744 2.937004 2.556888 15 C 3.032199 4.425497 3.957055 3.496165 1.502126 16 H 4.285274 5.048356 4.462044 4.524609 1.089166 17 H 5.755805 6.293052 3.934941 5.070539 2.138828 18 H 5.756014 6.293190 2.891055 4.467628 3.378938 19 H 4.285897 5.048823 2.392495 3.003935 3.848333 20 H 2.263717 3.723246 3.386950 2.351918 3.333064 21 H 3.863914 5.407641 4.989781 4.555567 2.104688 22 H 2.262941 3.722701 4.264576 3.309176 2.158449 23 H 3.864420 5.408022 4.283627 3.933086 3.273925 11 12 13 14 15 11 C 0.000000 12 C 1.451347 0.000000 13 C 2.420627 1.352187 0.000000 14 C 2.913095 2.499797 1.502126 0.000000 15 C 2.499808 2.913121 2.556891 1.541457 0.000000 16 H 2.140910 3.420878 3.848344 3.518814 2.195700 17 H 1.085972 2.180586 3.378942 3.996910 3.489671 18 H 2.180585 1.085972 2.138828 3.489667 3.996940 19 H 3.420876 2.140909 1.089164 2.195705 3.518801 20 H 3.822938 3.353235 2.158442 1.108027 2.192605 21 H 3.028432 3.529604 3.274021 2.174762 1.113166 22 H 3.353223 3.822896 3.333000 2.192616 1.108025 23 H 3.529457 3.028359 2.104688 1.113166 2.174762 16 17 18 19 20 16 H 0.000000 17 H 2.512873 0.000000 18 H 4.289383 2.463655 0.000000 19 H 4.905033 4.289394 2.512879 0.000000 20 H 4.173861 4.900062 4.276548 2.455467 0.000000 21 H 2.584271 3.906176 4.564810 4.217337 2.896353 22 H 2.455512 4.276544 4.900007 4.173757 2.322360 23 H 4.217243 4.564631 3.906125 2.584348 1.769296 21 22 23 21 H 0.000000 22 H 1.769278 0.000000 23 H 2.264384 2.896433 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8571003 1.0647127 0.9960262 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.1207162546 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_PM6_EXO_IRC.chk" B after Tr= 0.000054 0.000000 0.000192 Rot= 1.000000 0.000000 0.000043 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.258294245247E-01 A.U. after 11 cycles NFock= 10 Conv=0.97D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.15D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.56D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.26D-04 Max=5.70D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.70D-05 Max=1.54D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.87D-05 Max=3.09D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.08D-06 Max=6.20D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=9.46D-07 Max=8.22D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.52D-07 Max=1.31D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 18 RMS=2.69D-08 Max=2.23D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.37D-09 Max=4.37D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015598348 -0.000912402 -0.013121709 2 8 -0.003252784 0.000220610 0.000893458 3 6 -0.002431292 -0.000000990 0.001143070 4 6 -0.015593184 0.000914245 -0.013115565 5 1 -0.000025505 0.000111843 0.000220246 6 1 -0.000133715 -0.000000015 0.000077687 7 1 -0.000222931 -0.000000088 0.000142899 8 1 -0.000025282 -0.000111939 0.000220445 9 8 -0.003253602 -0.000222343 0.000893040 10 6 0.016884063 0.005132548 0.009678361 11 6 0.000947846 0.001300127 0.000433258 12 6 0.000947703 -0.001299632 0.000432844 13 6 0.016881498 -0.005131851 0.009672302 14 6 0.002061024 -0.000178709 0.000756979 15 6 0.002066497 0.000178966 0.000758695 16 1 0.001720606 0.000507787 0.001056448 17 1 -0.000441144 -0.000168550 -0.000502653 18 1 -0.000441158 0.000168671 -0.000502365 19 1 0.001720929 -0.000507917 0.001056160 20 1 -0.000116148 0.000054746 -0.000993467 21 1 -0.000789485 -0.000125560 0.000896435 22 1 -0.000115268 -0.000053714 -0.000993117 23 1 -0.000790317 0.000124167 0.000896548 ------------------------------------------------------------------- Cartesian Forces: Max 0.016884063 RMS 0.004967097 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 = 0.000001450 at pt 34 Maximum DWI gradient std dev = 0.003090055 at pt 47 Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 1.80341 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.722830 0.675237 -1.068397 2 8 0 -1.688519 1.167398 -0.173162 3 6 0 -2.355298 -0.000178 0.385643 4 6 0 -0.722753 -0.674875 -1.068640 5 1 0 -0.285457 1.447834 -1.664210 6 1 0 -2.207046 -0.000347 1.472430 7 1 0 -3.397545 -0.000194 0.039872 8 1 0 -0.285269 -1.447211 -1.664707 9 8 0 -1.688347 -1.167469 -0.173546 10 6 0 1.241023 1.393241 0.186630 11 6 0 2.041555 0.727162 -0.673291 12 6 0 2.041771 -0.726374 -0.673727 13 6 0 1.241491 -1.393204 0.185845 14 6 0 0.729346 -0.771296 1.453083 15 6 0 0.729004 0.770451 1.453486 16 1 0 1.037120 2.458139 0.083822 17 1 0 2.586943 1.230893 -1.466058 18 1 0 2.587267 -1.229467 -1.466825 19 1 0 1.037904 -2.458101 0.082424 20 1 0 -0.278655 -1.161257 1.698217 21 1 0 1.395218 1.130623 2.269361 22 1 0 -0.279185 1.159853 1.698727 23 1 0 1.395814 -1.131599 2.268693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.405782 0.000000 3 C 2.288093 1.456053 0.000000 4 C 1.350113 2.264632 2.288092 0.000000 5 H 1.069202 2.066507 3.253134 2.247626 0.000000 6 H 3.019125 2.083381 1.096852 3.019132 3.953258 7 H 2.972973 2.080727 1.098106 2.972963 3.832202 8 H 2.247629 3.321144 3.253132 1.069201 2.895045 9 O 2.264630 2.334867 1.456052 1.405779 3.321142 10 C 2.438717 2.960181 3.861962 3.115963 2.399735 11 C 2.792961 3.789115 4.580686 3.124645 2.629881 12 C 3.124627 4.213312 4.580812 2.793062 3.335300 13 C 3.116108 3.907753 3.862297 2.438849 3.718302 14 C 3.249483 3.499897 3.353965 2.911525 3.958772 15 C 2.911492 2.940744 3.353666 3.249260 3.347837 16 H 2.757494 3.026741 4.200348 3.773738 2.413616 17 H 3.379569 4.467123 5.419417 3.839789 2.887388 18 H 3.839712 5.069603 5.419570 3.379697 3.931850 19 H 3.773908 4.543452 4.200852 2.757672 4.478654 20 H 3.350247 3.303394 2.717241 2.844167 4.255974 21 H 3.979213 3.934045 4.346663 4.346019 4.289321 22 H 2.844055 2.343128 2.716635 3.349821 3.375251 23 H 4.346203 4.556441 4.347048 3.979285 4.994784 6 7 8 9 10 6 H 0.000000 7 H 1.862662 0.000000 8 H 3.953261 3.832195 0.000000 9 O 2.083377 2.080730 2.066506 0.000000 10 C 3.935041 4.845567 3.718223 3.907450 0.000000 11 C 4.814977 5.533666 3.335403 4.213257 1.350547 12 C 4.815137 5.533780 2.629973 3.789264 2.423671 13 C 3.935449 4.845869 2.399678 2.960417 2.786445 14 C 3.035973 4.429785 3.347674 2.940767 2.559480 15 C 3.035602 4.429516 3.958523 3.499479 1.501651 16 H 4.300814 5.070660 4.478597 4.543065 1.089107 17 H 5.756127 6.292654 3.932086 5.069598 2.137577 18 H 5.756335 6.292792 2.887565 4.467358 3.380071 19 H 4.301439 5.071127 2.413535 3.027160 3.858102 20 H 2.262163 3.718286 3.375066 2.343237 3.334633 21 H 3.858821 5.405548 4.994613 4.556028 2.104878 22 H 2.261399 3.717752 4.255527 3.302661 2.156835 23 H 3.859321 5.405923 4.289205 3.934191 3.276242 11 12 13 14 15 11 C 0.000000 12 C 1.453536 0.000000 13 C 2.423668 1.350545 0.000000 14 C 2.913544 2.499560 1.501651 0.000000 15 C 2.499569 2.913568 2.559485 1.541747 0.000000 16 H 2.139718 3.424081 3.858111 3.521201 2.195269 17 H 1.086127 2.180802 3.380075 3.997601 3.491086 18 H 2.180801 1.086127 2.137578 3.491082 3.997628 19 H 3.424079 2.139717 1.089105 2.195273 3.521190 20 H 3.817532 3.346583 2.156830 1.108253 2.192434 21 H 3.039693 3.539525 3.276335 2.174165 1.113201 22 H 3.346569 3.817489 3.334572 2.192444 1.108252 23 H 3.539384 3.039622 2.104878 1.113201 2.174164 16 17 18 19 20 16 H 0.000000 17 H 2.512013 0.000000 18 H 4.290210 2.460360 0.000000 19 H 4.916240 4.290220 2.512019 0.000000 20 H 4.175831 4.893533 4.270322 2.454775 0.000000 21 H 2.582076 3.922195 4.577126 4.217737 2.894956 22 H 2.454816 4.270316 4.893477 4.175734 2.321110 23 H 4.217646 4.576955 3.922146 2.582146 1.769228 21 22 23 21 H 0.000000 22 H 1.769210 0.000000 23 H 2.262222 2.895036 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8497890 1.0586058 0.9913182 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 380.6747008844 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_PM6_EXO_IRC.chk" B after Tr= 0.000054 0.000000 0.000187 Rot= 1.000000 0.000000 0.000046 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.289340595304E-01 A.U. after 11 cycles NFock= 10 Conv=0.77D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.16D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.60D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.19D-04 Max=5.75D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.37D-05 Max=1.50D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.75D-05 Max=2.86D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.69D-06 Max=5.54D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.84D-07 Max=7.78D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.48D-07 Max=1.35D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=2.65D-08 Max=2.41D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.32D-09 Max=3.75D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.014501518 -0.000618906 -0.012091510 2 8 -0.003423493 0.000085433 0.000588569 3 6 -0.002431935 -0.000000868 0.001078407 4 6 -0.014497283 0.000620564 -0.012086510 5 1 -0.000213735 0.000074936 0.000024643 6 1 -0.000123006 -0.000000012 0.000072024 7 1 -0.000230171 -0.000000096 0.000157051 8 1 -0.000213515 -0.000075007 0.000024857 9 8 -0.003424036 -0.000087033 0.000588355 10 6 0.015703083 0.004420103 0.009006860 11 6 0.001002198 0.000957682 0.000296205 12 6 0.001002059 -0.000957118 0.000296062 13 6 0.015700847 -0.004419480 0.009001692 14 6 0.002254920 -0.000166532 0.000958615 15 6 0.002260184 0.000166676 0.000960308 16 1 0.001798560 0.000484750 0.001089162 17 1 -0.000355555 -0.000137078 -0.000414692 18 1 -0.000355544 0.000137172 -0.000414430 19 1 0.001798781 -0.000484833 0.001088831 20 1 -0.000091213 0.000069165 -0.000980814 21 1 -0.000784228 -0.000090822 0.000868336 22 1 -0.000090364 -0.000068162 -0.000980460 23 1 -0.000785036 0.000089465 0.000868438 ------------------------------------------------------------------- Cartesian Forces: Max 0.015703083 RMS 0.004615722 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 = 0.000000842 at pt 34 Maximum DWI gradient std dev = 0.002566931 at pt 47 Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 2.06109 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.736951 0.674615 -1.080079 2 8 0 -1.691174 1.167426 -0.172830 3 6 0 -2.357746 -0.000179 0.386695 4 6 0 -0.736869 -0.674252 -1.080318 5 1 0 -0.288663 1.448886 -1.664993 6 1 0 -2.208429 -0.000347 1.473258 7 1 0 -3.400352 -0.000196 0.041844 8 1 0 -0.288472 -1.448264 -1.665487 9 8 0 -1.691002 -1.167498 -0.173213 10 6 0 1.256333 1.397358 0.195385 11 6 0 2.042572 0.728022 -0.673041 12 6 0 2.042787 -0.727233 -0.673477 13 6 0 1.256799 -1.397320 0.194595 14 6 0 0.731692 -0.771432 1.454110 15 6 0 0.731356 0.770588 1.454515 16 1 0 1.058901 2.463843 0.096940 17 1 0 2.583205 1.229475 -1.470697 18 1 0 2.583530 -1.228047 -1.471461 19 1 0 1.059688 -2.463805 0.095537 20 1 0 -0.279930 -1.160455 1.686698 21 1 0 1.386199 1.129865 2.279880 22 1 0 -0.280450 1.159062 1.687213 23 1 0 1.386785 -1.130857 2.279213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.405883 0.000000 3 C 2.287739 1.456258 0.000000 4 C 1.348867 2.264069 2.287737 0.000000 5 H 1.068916 2.067077 3.254276 2.247320 0.000000 6 H 3.023302 2.083471 1.096775 3.023307 3.954036 7 H 2.967791 2.081037 1.098157 2.967783 3.833501 8 H 2.247321 3.322264 3.254273 1.068915 2.897150 9 O 2.264068 2.334925 1.456255 1.405881 3.322262 10 C 2.474338 2.979304 3.879597 3.145130 2.418817 11 C 2.809676 3.792644 4.584333 3.139672 2.634059 12 C 3.139658 4.216972 4.584459 2.809772 3.339799 13 C 3.145274 3.924726 3.879928 2.474459 3.734623 14 C 3.266509 3.503768 3.358398 2.930775 3.962290 15 C 2.930752 2.945231 3.358105 3.266286 3.351396 16 H 2.794958 3.052275 4.222420 3.802415 2.439359 17 H 3.388789 4.467508 5.419866 3.847008 2.886783 18 H 3.846934 5.069303 5.420019 3.388914 3.931020 19 H 3.802587 4.563453 4.222923 2.795131 4.497407 20 H 3.351329 3.296738 2.711746 2.846325 4.247654 21 H 4.000543 3.935406 4.344913 4.364995 4.297552 22 H 2.846223 2.334517 2.711152 3.350908 3.364721 23 H 4.365183 4.557241 4.345293 4.000605 5.001895 6 7 8 9 10 6 H 0.000000 7 H 1.862693 0.000000 8 H 3.954038 3.833494 0.000000 9 O 2.083468 2.081039 2.067075 0.000000 10 C 3.948559 4.864303 3.734546 3.924428 0.000000 11 C 4.817482 5.537759 3.339900 4.216918 1.349203 12 C 4.817642 5.537872 2.634148 3.792793 2.426380 13 C 3.948965 4.864601 2.418753 2.979535 2.794678 14 C 3.039614 4.434308 3.351227 2.945249 2.561892 15 C 3.039248 4.434045 3.962041 3.503354 1.501283 16 H 4.317631 5.095042 4.497348 4.563068 1.089064 17 H 5.756657 6.293077 3.931254 5.069299 2.136494 18 H 5.756865 6.293215 2.886960 4.467744 3.381210 19 H 4.318255 5.095509 2.439276 3.052692 3.867457 20 H 2.260645 3.713324 3.364528 2.334618 3.335644 21 H 3.853488 5.403417 5.001719 4.556831 2.105596 22 H 2.259892 3.712803 4.247212 3.296017 2.155002 23 H 3.853982 5.403785 4.297428 3.935544 3.278906 11 12 13 14 15 11 C 0.000000 12 C 1.455255 0.000000 13 C 2.426378 1.349201 0.000000 14 C 2.914025 2.499510 1.501283 0.000000 15 C 2.499519 2.914047 2.561896 1.542020 0.000000 16 H 2.138587 3.427031 3.867464 3.523632 2.194860 17 H 1.086276 2.180899 3.381213 3.998278 3.492391 18 H 2.180898 1.086276 2.136495 3.492387 3.998303 19 H 3.427030 2.138586 1.089062 2.194864 3.523623 20 H 3.811657 3.339629 2.154997 1.108519 2.192152 21 H 3.051564 3.549963 3.278997 2.173754 1.113160 22 H 3.339614 3.811614 3.335586 2.192163 1.108517 23 H 3.549829 3.051496 2.105595 1.113160 2.173753 16 17 18 19 20 16 H 0.000000 17 H 2.510906 0.000000 18 H 4.291203 2.457522 0.000000 19 H 4.927648 4.291214 2.510911 0.000000 20 H 4.177958 4.886558 4.263559 2.454606 0.000000 21 H 2.579118 3.938219 4.589761 4.218107 2.893685 22 H 2.454645 4.263551 4.886501 4.177867 2.319517 23 H 4.218019 4.589598 3.938172 2.579183 1.769149 21 22 23 21 H 0.000000 22 H 1.769131 0.000000 23 H 2.260722 2.893763 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8426052 1.0522953 0.9865185 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 380.2172113022 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_PM6_EXO_IRC.chk" B after Tr= 0.000059 0.000000 0.000182 Rot= 1.000000 0.000000 0.000048 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.318257978856E-01 A.U. after 11 cycles NFock= 10 Conv=0.83D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.16D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.64D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.20D-04 Max=5.84D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.12D-05 Max=1.46D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.66D-05 Max=2.65D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.36D-06 Max=4.95D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.26D-07 Max=7.30D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.43D-07 Max=1.29D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=2.56D-08 Max=2.41D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.10D-09 Max=3.67D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013361175 -0.000421656 -0.010983945 2 8 -0.003538581 -0.000027613 0.000268477 3 6 -0.002397079 -0.000000763 0.000996774 4 6 -0.013357756 0.000423111 -0.010979983 5 1 -0.000351594 0.000048397 -0.000122556 6 1 -0.000106605 -0.000000009 0.000064423 7 1 -0.000233754 -0.000000097 0.000169645 8 1 -0.000351382 -0.000048438 -0.000122347 9 8 -0.003538896 0.000026160 0.000268455 10 6 0.014495710 0.003717299 0.008301488 11 6 0.001018949 0.000703717 0.000188977 12 6 0.001018842 -0.000703116 0.000189024 13 6 0.014493748 -0.003716742 0.008297166 14 6 0.002380476 -0.000145122 0.001103839 15 6 0.002385516 0.000145183 0.001105482 16 1 0.001817541 0.000443741 0.001090776 17 1 -0.000278965 -0.000108267 -0.000336678 18 1 -0.000278931 0.000108340 -0.000336438 19 1 0.001817681 -0.000443796 0.001090430 20 1 -0.000061008 0.000078167 -0.000944573 21 1 -0.000755873 -0.000059371 0.000817839 22 1 -0.000060198 -0.000077201 -0.000944207 23 1 -0.000756667 0.000058078 0.000817932 ------------------------------------------------------------------- Cartesian Forces: Max 0.014495710 RMS 0.004251965 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 = 0.000000455 at pt 34 Maximum DWI gradient std dev = 0.002305627 at pt 71 Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 2.31877 # 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 -0.750973 0.674148 -1.091503 2 8 0 -1.694125 1.167376 -0.172732 3 6 0 -2.360342 -0.000179 0.387738 4 6 0 -0.750888 -0.673783 -1.091738 5 1 0 -0.293695 1.449618 -1.667380 6 1 0 -2.209686 -0.000348 1.474046 7 1 0 -3.403416 -0.000197 0.044130 8 1 0 -0.293502 -1.448996 -1.667872 9 8 0 -1.693953 -1.167449 -0.173115 10 6 0 1.271576 1.401067 0.204092 11 6 0 2.043687 0.728700 -0.672883 12 6 0 2.043903 -0.727911 -0.673319 13 6 0 1.272040 -1.401028 0.203298 14 6 0 0.734340 -0.771552 1.455351 15 6 0 0.734009 0.770707 1.455758 16 1 0 1.082380 2.469494 0.110981 17 1 0 2.580072 1.228280 -1.474758 18 1 0 2.580398 -1.226851 -1.475518 19 1 0 1.083169 -2.469458 0.109574 20 1 0 -0.280934 -1.159518 1.674826 21 1 0 1.376944 1.129423 2.290540 22 1 0 -0.281443 1.158137 1.675346 23 1 0 1.377519 -1.130432 2.289875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.406041 0.000000 3 C 2.287562 1.456419 0.000000 4 C 1.347930 2.263655 2.287560 0.000000 5 H 1.068686 2.067568 3.255219 2.247047 0.000000 6 H 3.027347 2.083568 1.096705 3.027351 3.954994 7 H 2.963082 2.081328 1.098212 2.963076 3.834265 8 H 2.247047 3.323040 3.255216 1.068686 2.898614 9 O 2.263653 2.334824 1.456416 1.406039 3.323039 10 C 2.509518 2.998665 3.897184 3.174041 2.440254 11 C 2.826366 3.796555 4.588208 3.154687 2.640474 12 C 3.154675 4.220847 4.588333 2.826457 3.345766 13 C 3.174184 3.941603 3.897511 2.509630 3.751952 14 C 3.283698 3.508210 3.363313 2.950106 3.967607 15 C 2.950091 2.950451 3.363026 3.283475 3.357244 16 H 2.833799 3.079771 4.245965 3.832440 2.469069 17 H 3.398501 4.468528 5.420857 3.854847 2.888708 18 H 3.854776 5.069627 5.421010 3.398623 3.932011 19 H 3.832612 4.584715 4.246466 2.833966 4.518016 20 H 3.351991 3.290139 2.706400 2.847924 4.240058 21 H 4.021632 3.937082 4.343266 4.383951 4.307980 22 H 2.847833 2.326187 2.705818 3.351576 3.355432 23 H 4.384142 4.558437 4.343639 4.021685 5.010936 6 7 8 9 10 6 H 0.000000 7 H 1.862700 0.000000 8 H 3.954996 3.834258 0.000000 9 O 2.083565 2.081330 2.067567 0.000000 10 C 3.961808 4.883101 3.751877 3.941309 0.000000 11 C 4.819958 5.542232 3.345865 4.220794 1.348080 12 C 4.820118 5.542344 2.640560 3.796704 2.428762 13 C 3.962212 4.883396 2.440184 2.998893 2.802095 14 C 3.043418 4.439320 3.357069 2.950465 2.564087 15 C 3.043058 4.439062 3.967358 3.507802 1.500999 16 H 4.335408 5.121153 4.517957 4.584331 1.089037 17 H 5.757321 6.294307 3.932242 5.069623 2.135546 18 H 5.757529 6.294445 2.888883 4.468764 3.382316 19 H 4.336032 5.121618 2.468983 3.080185 3.876260 20 H 2.259219 3.708515 3.355233 2.326278 3.336156 21 H 3.847981 5.401318 5.010755 4.558029 2.106693 22 H 2.258479 3.708007 4.239622 3.289429 2.153014 23 H 3.848468 5.401679 4.307848 3.937211 3.281798 11 12 13 14 15 11 C 0.000000 12 C 1.456610 0.000000 13 C 2.428759 1.348079 0.000000 14 C 2.914537 2.499619 1.501000 0.000000 15 C 2.499627 2.914558 2.564092 1.542259 0.000000 16 H 2.137503 3.429730 3.876266 3.526024 2.194462 17 H 1.086412 2.180932 3.382319 3.998949 3.493601 18 H 2.180931 1.086413 2.135547 3.493597 3.998971 19 H 3.429730 2.137503 1.089036 2.194466 3.526016 20 H 3.805387 3.332407 2.153010 1.108814 2.191773 21 H 3.063822 3.560757 3.281885 2.173519 1.113060 22 H 3.332390 3.805343 3.336100 2.191783 1.108812 23 H 3.560630 3.063757 2.106692 1.113060 2.173519 16 17 18 19 20 16 H 0.000000 17 H 2.509634 0.000000 18 H 4.292319 2.455132 0.000000 19 H 4.938952 4.292329 2.509638 0.000000 20 H 4.180187 4.879223 4.256339 2.454940 0.000000 21 H 2.575468 3.954082 4.602557 4.218396 2.892562 22 H 2.454976 4.256329 4.879165 4.180102 2.317655 23 H 4.218311 4.602403 3.954036 2.575528 1.769067 21 22 23 21 H 0.000000 22 H 1.769049 0.000000 23 H 2.259855 2.892637 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8356121 1.0458046 0.9816346 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 379.7515916791 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_PM6_EXO_IRC.chk" B after Tr= 0.000070 0.000000 0.000177 Rot= 1.000000 0.000000 0.000049 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.344986999469E-01 A.U. after 11 cycles NFock= 10 Conv=0.67D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.16D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.68D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.21D-04 Max=5.91D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.91D-05 Max=1.44D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.58D-05 Max=2.47D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.08D-06 Max=4.45D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.74D-07 Max=7.22D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.38D-07 Max=1.18D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=2.44D-08 Max=2.21D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.83D-09 Max=3.60D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012225791 -0.000289415 -0.009867715 2 8 -0.003616153 -0.000110881 -0.000045853 3 6 -0.002336160 -0.000000669 0.000905284 4 6 -0.012223082 0.000290665 -0.009864650 5 1 -0.000444862 0.000030340 -0.000225355 6 1 -0.000086456 -0.000000006 0.000055572 7 1 -0.000234366 -0.000000099 0.000180588 8 1 -0.000444661 -0.000030359 -0.000225162 9 8 -0.003616264 0.000109581 -0.000045733 10 6 0.013308937 0.003063766 0.007600293 11 6 0.001015821 0.000517663 0.000108401 12 6 0.001015749 -0.000517048 0.000108590 13 6 0.013307195 -0.003063278 0.007596724 14 6 0.002451541 -0.000119944 0.001199488 15 6 0.002456344 0.000119945 0.001201063 16 1 0.001788390 0.000391148 0.001066848 17 1 -0.000214022 -0.000083207 -0.000270825 18 1 -0.000213967 0.000083263 -0.000270608 19 1 0.001788468 -0.000391179 0.001066512 20 1 -0.000028142 0.000082057 -0.000890947 21 1 -0.000710178 -0.000034015 0.000753981 22 1 -0.000027376 -0.000081134 -0.000890564 23 1 -0.000710964 0.000032805 0.000754068 ------------------------------------------------------------------- Cartesian Forces: Max 0.013308937 RMS 0.003893126 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 = 0.000000204 at pt 34 Maximum DWI gradient std dev = 0.002252978 at pt 71 Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 2.57647 # 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 -0.764895 0.673791 -1.102630 2 8 0 -1.697395 1.167259 -0.172899 3 6 0 -2.363084 -0.000180 0.388762 4 6 0 -0.764807 -0.673425 -1.102861 5 1 0 -0.300279 1.450113 -1.671103 6 1 0 -2.210751 -0.000348 1.474774 7 1 0 -3.406744 -0.000198 0.046762 8 1 0 -0.300082 -1.449491 -1.671592 9 8 0 -1.697223 -1.167334 -0.173282 10 6 0 1.286773 1.404363 0.212752 11 6 0 2.044899 0.729236 -0.672801 12 6 0 2.045115 -0.728446 -0.673237 13 6 0 1.287235 -1.404323 0.211954 14 6 0 0.737285 -0.771650 1.456790 15 6 0 0.736960 0.770805 1.457199 16 1 0 1.107238 2.474960 0.125777 17 1 0 2.577485 1.227295 -1.478313 18 1 0 2.577811 -1.225865 -1.479070 19 1 0 1.108027 -2.474924 0.124366 20 1 0 -0.281588 -1.158486 1.662751 21 1 0 1.367618 1.129259 2.301214 22 1 0 -0.282086 1.157119 1.663277 23 1 0 1.368182 -1.130284 2.300550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.406225 0.000000 3 C 2.287509 1.456544 0.000000 4 C 1.347216 2.263332 2.287507 0.000000 5 H 1.068506 2.067984 3.256004 2.246797 0.000000 6 H 3.031167 2.083666 1.096643 3.031170 3.956044 7 H 2.958840 2.081606 1.098267 2.958835 3.834656 8 H 2.246797 3.323545 3.256001 1.068505 2.899604 9 O 2.263330 2.334593 1.456541 1.406223 3.323544 10 C 2.544269 3.018311 3.914738 3.202658 2.463684 11 C 2.843021 3.800860 4.592307 3.169678 2.648798 12 C 3.169669 4.224975 4.592432 2.843108 3.353018 13 C 3.202800 3.958430 3.915062 2.544372 3.770134 14 C 3.300980 3.513249 3.368700 2.969469 3.974479 15 C 2.969461 2.956430 3.368419 3.300759 3.365055 16 H 2.873686 3.108899 4.270669 3.863474 2.502038 17 H 3.408666 4.470158 5.422351 3.863239 2.892809 18 H 3.863170 5.070554 5.422504 3.408786 3.934608 19 H 3.863646 4.606980 4.271168 2.873846 4.540148 20 H 3.352336 3.283781 2.701360 2.849105 4.233170 21 H 4.042426 3.939160 4.341801 4.402798 4.320200 22 H 2.849026 2.318349 2.700792 3.351929 3.347277 23 H 4.402992 4.560090 4.342167 4.042471 5.021577 6 7 8 9 10 6 H 0.000000 7 H 1.862690 0.000000 8 H 3.956045 3.834650 0.000000 9 O 2.083664 2.081607 2.067982 0.000000 10 C 3.974743 4.901984 3.770059 3.958140 0.000000 11 C 4.822337 5.547095 3.353115 4.224923 1.347129 12 C 4.822497 5.547207 2.648881 3.801008 2.430830 13 C 3.975144 4.902275 2.463608 3.018536 2.808686 14 C 3.047318 4.444805 3.364874 2.956438 2.566047 15 C 3.046963 4.444554 3.974230 3.512847 1.500779 16 H 4.353848 5.148659 4.540089 4.606597 1.089025 17 H 5.758041 6.296316 3.934836 5.070550 2.134711 18 H 5.758248 6.296454 2.892982 4.470394 3.383363 19 H 4.354472 5.149121 2.501949 3.109311 3.884408 20 H 2.257940 3.704005 3.347070 2.318430 3.336233 21 H 3.842361 5.399329 5.021391 4.559683 2.108054 22 H 2.257213 3.703510 4.232740 3.283083 2.150923 23 H 3.842841 5.399683 4.320060 3.939280 3.284807 11 12 13 14 15 11 C 0.000000 12 C 1.457683 0.000000 13 C 2.430828 1.347128 0.000000 14 C 2.915077 2.499860 1.500779 0.000000 15 C 2.499867 2.915095 2.566051 1.542455 0.000000 16 H 2.136466 3.432178 3.884413 3.528305 2.194068 17 H 1.086535 2.180938 3.383365 3.999618 3.494731 18 H 2.180937 1.086535 2.134713 3.494728 3.999638 19 H 3.432178 2.136466 1.089024 2.194071 3.528299 20 H 3.798796 3.324954 2.150920 1.109128 2.191314 21 H 3.076279 3.571754 3.284891 2.173436 1.112915 22 H 3.324937 3.798752 3.336179 2.191324 1.109126 23 H 3.571635 3.076218 2.108052 1.112915 2.173435 16 17 18 19 20 16 H 0.000000 17 H 2.508266 0.000000 18 H 4.293510 2.453160 0.000000 19 H 4.949884 4.293519 2.508270 0.000000 20 H 4.182471 4.871605 4.248735 2.455742 0.000000 21 H 2.571232 3.969662 4.615380 4.218553 2.891590 22 H 2.455775 4.248724 4.871547 4.182391 2.315605 23 H 4.218472 4.615235 3.969618 2.571287 1.768990 21 22 23 21 H 0.000000 22 H 1.768972 0.000000 23 H 2.259543 2.891663 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8288506 1.0391490 0.9766654 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 379.2800129966 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_PM6_EXO_IRC.chk" B after Tr= 0.000084 0.000000 0.000175 Rot= 1.000000 0.000000 0.000048 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.369543627397E-01 A.U. after 11 cycles NFock= 10 Conv=0.57D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.16D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.72D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.22D-04 Max=5.98D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.73D-05 Max=1.41D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.51D-05 Max=2.31D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.93D-06 Max=4.02D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.25D-07 Max=7.15D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.32D-07 Max=1.17D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.32D-08 Max=2.11D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.57D-09 Max=3.53D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011123730 -0.000200259 -0.008785811 2 8 -0.003668102 -0.000163248 -0.000340295 3 6 -0.002256947 -0.000000592 0.000809682 4 6 -0.011121612 0.000201311 -0.008783499 5 1 -0.000501421 0.000018545 -0.000290962 6 1 -0.000064373 -0.000000003 0.000046051 7 1 -0.000232577 -0.000000098 0.000189840 8 1 -0.000501236 -0.000018544 -0.000290791 9 8 -0.003668049 0.000162100 -0.000340071 10 6 0.012167872 0.002479801 0.006922269 11 6 0.001004123 0.000382312 0.000052999 12 6 0.001004094 -0.000381703 0.000053283 13 6 0.012166303 -0.002479372 0.006919359 14 6 0.002481905 -0.000095094 0.001254130 15 6 0.002486464 0.000095061 0.001255639 16 1 0.001722175 0.000332707 0.001022872 17 1 -0.000161248 -0.000062338 -0.000217073 18 1 -0.000161177 0.000062379 -0.000216874 19 1 0.001722205 -0.000332726 0.001022561 20 1 0.000005147 0.000081709 -0.000825561 21 1 -0.000652449 -0.000015459 0.000683668 22 1 0.000005863 -0.000080832 -0.000825162 23 1 -0.000653230 0.000014342 0.000683747 ------------------------------------------------------------------- Cartesian Forces: Max 0.012167872 RMS 0.003549067 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 = 0.000000041 at pt 33 Maximum DWI gradient std dev = 0.002352791 at pt 71 Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 2.83416 # 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 -0.778715 0.673516 -1.113432 2 8 0 -1.701014 1.167095 -0.173357 3 6 0 -2.365973 -0.000181 0.389759 4 6 0 -0.778625 -0.673148 -1.113661 5 1 0 -0.308167 1.450436 -1.675912 6 1 0 -2.211569 -0.000348 1.475423 7 1 0 -3.410346 -0.000200 0.049772 8 1 0 -0.307968 -1.449814 -1.676400 9 8 0 -1.700841 -1.167170 -0.173739 10 6 0 1.301941 1.407254 0.221368 11 6 0 2.046215 0.729662 -0.672775 12 6 0 2.046430 -0.728872 -0.673211 13 6 0 1.302402 -1.407214 0.220566 14 6 0 0.740529 -0.771724 1.458413 15 6 0 0.740209 0.770879 1.458823 16 1 0 1.133175 2.480130 0.141161 17 1 0 2.575375 1.226500 -1.481438 18 1 0 2.575703 -1.225070 -1.482193 19 1 0 1.133965 -2.480095 0.139744 20 1 0 -0.281823 -1.157399 1.650612 21 1 0 1.358377 1.129320 2.311804 22 1 0 -0.282309 1.156044 1.651144 23 1 0 1.358930 -1.130362 2.311141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.406413 0.000000 3 C 2.287540 1.456641 0.000000 4 C 1.346664 2.263066 2.287538 0.000000 5 H 1.068365 2.068328 3.256663 2.246567 0.000000 6 H 3.034689 2.083762 1.096589 3.034691 3.957099 7 H 2.955067 2.081869 1.098320 2.955062 3.834820 8 H 2.246568 3.323842 3.256660 1.068365 2.900250 9 O 2.263065 2.334265 1.456638 1.406412 3.323842 10 C 2.578603 3.038293 3.932280 3.230964 2.488772 11 C 2.859644 3.805587 4.596635 3.184647 2.658743 12 C 3.184640 4.229406 4.596760 2.859727 3.361386 13 C 3.231104 3.975267 3.932600 2.578699 3.789027 14 C 3.318314 3.518923 3.374560 2.988831 3.982681 15 C 2.988830 2.963202 3.374285 3.318094 3.374531 16 H 2.914306 3.139365 4.296252 3.895217 2.537615 17 H 3.419231 4.472372 5.424302 3.872111 2.898755 18 H 3.872045 5.072061 5.424455 3.419349 3.938599 19 H 3.895388 4.630024 4.296748 2.914460 4.563488 20 H 3.352475 3.277840 2.696774 2.850003 4.226968 21 H 4.062901 3.941741 4.340601 4.421479 4.333863 22 H 2.849935 2.311200 2.696220 3.352076 3.340155 23 H 4.421674 4.562268 4.340959 4.062937 5.033520 6 7 8 9 10 6 H 0.000000 7 H 1.862672 0.000000 8 H 3.957100 3.834815 0.000000 9 O 2.083760 2.081871 2.068326 0.000000 10 C 3.987325 4.920978 3.788953 3.974981 0.000000 11 C 4.824562 5.552372 3.361481 4.229355 1.346316 12 C 4.824721 5.552484 2.658822 3.805735 2.432605 13 C 3.987723 4.921266 2.488691 3.038514 2.814469 14 C 3.051261 4.450762 3.374344 2.963205 2.567764 15 C 3.050912 4.450517 3.982434 3.518526 1.500604 16 H 4.372681 5.177256 4.563428 4.629645 1.089026 17 H 5.758735 6.299068 3.938824 5.072057 2.133976 18 H 5.758942 6.299207 2.898927 4.472609 3.384334 19 H 4.373303 5.177715 2.537523 3.139772 3.891832 20 H 2.256852 3.699927 3.339940 2.311270 3.335940 21 H 3.836691 5.397530 5.033329 4.561865 2.109587 22 H 2.256139 3.699447 4.226547 3.277156 2.148771 23 H 3.837163 5.397875 4.333714 3.941851 3.287841 11 12 13 14 15 11 C 0.000000 12 C 1.458534 0.000000 13 C 2.432603 1.346315 0.000000 14 C 2.915637 2.500207 1.500605 0.000000 15 C 2.500213 2.915654 2.567768 1.542604 0.000000 16 H 2.135479 3.434375 3.891836 3.530422 2.193672 17 H 1.086643 2.180939 3.384336 4.000286 3.495792 18 H 2.180938 1.086643 2.133977 3.495790 4.000303 19 H 3.434374 2.135479 1.089025 2.193675 3.530417 20 H 3.791951 3.317311 2.148769 1.109454 2.190797 21 H 3.088780 3.582821 3.287920 2.173472 1.112739 22 H 3.317292 3.791907 3.335889 2.190807 1.109452 23 H 3.582710 3.088723 2.109585 1.112738 2.173472 16 17 18 19 20 16 H 0.000000 17 H 2.506862 0.000000 18 H 4.294726 2.451570 0.000000 19 H 4.960225 4.294734 2.506866 0.000000 20 H 4.184768 4.863774 4.240813 2.456970 0.000000 21 H 2.566534 3.984873 4.628115 4.218540 2.890763 22 H 2.457000 4.240801 4.863716 4.184694 2.313443 23 H 4.218464 4.627980 3.984832 2.566584 1.768926 21 22 23 21 H 0.000000 22 H 1.768909 0.000000 23 H 2.259682 2.890833 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8223456 1.0323373 0.9716042 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.8037268724 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_PM6_EXO_IRC.chk" B after Tr= 0.000100 0.000000 0.000173 Rot= 1.000000 0.000000 0.000045 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.391990710319E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.16D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.75D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.22D-04 Max=6.03D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.57D-05 Max=1.39D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.46D-05 Max=2.16D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.81D-06 Max=3.74D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.83D-07 Max=7.00D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 56 RMS=1.27D-07 Max=1.17D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.20D-08 Max=1.98D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.35D-09 Max=3.46D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010071690 -0.000139594 -0.007763756 2 8 -0.003701072 -0.000187965 -0.000605960 3 6 -0.002165802 -0.000000529 0.000714467 4 6 -0.010070051 0.000140464 -0.007762051 5 1 -0.000529240 0.000011030 -0.000327336 6 1 -0.000041896 -0.000000001 0.000036324 7 1 -0.000228854 -0.000000096 0.000197379 8 1 -0.000529075 -0.000011016 -0.000327190 9 8 -0.003700894 0.000186960 -0.000605673 10 6 0.011084340 0.001973233 0.006275811 11 6 0.000990703 0.000284226 0.000021537 12 6 0.000990717 -0.000283641 0.000021884 13 6 0.011082908 -0.001972854 0.006273460 14 6 0.002483546 -0.000073152 0.001276152 15 6 0.002487855 0.000073108 0.001277596 16 1 0.001629116 0.000273153 0.000963980 17 1 -0.000119692 -0.000045611 -0.000174084 18 1 -0.000119607 0.000045642 -0.000173902 19 1 0.001629109 -0.000273166 0.000963702 20 1 0.000037090 0.000078282 -0.000753199 21 1 -0.000587246 -0.000003046 0.000611790 22 1 0.000037753 -0.000077455 -0.000752788 23 1 -0.000588019 0.000002027 0.000611857 ------------------------------------------------------------------- Cartesian Forces: Max 0.011084340 RMS 0.003225017 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 = 0.000000064 at pt 70 Maximum DWI gradient std dev = 0.002550710 at pt 72 Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 3.09187 # 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 -0.792432 0.673300 -1.123890 2 8 0 -1.705016 1.166899 -0.174128 3 6 0 -2.369012 -0.000182 0.390720 4 6 0 -0.792340 -0.672931 -1.124117 5 1 0 -0.317145 1.450635 -1.681589 6 1 0 -2.212090 -0.000348 1.475978 7 1 0 -3.414234 -0.000201 0.053191 8 1 0 -0.316943 -1.450013 -1.682074 9 8 0 -1.704844 -1.166975 -0.174511 10 6 0 1.317094 1.409758 0.229936 11 6 0 2.047648 0.730001 -0.672783 12 6 0 2.047863 -0.729210 -0.673218 13 6 0 1.317553 -1.409718 0.229131 14 6 0 0.744083 -0.771776 1.460209 15 6 0 0.743769 0.770932 1.460621 16 1 0 1.159914 2.484920 0.156967 17 1 0 2.573675 1.225872 -1.484205 18 1 0 2.574004 -1.224441 -1.484956 19 1 0 1.160703 -2.484885 0.155545 20 1 0 -0.281575 -1.156287 1.638534 21 1 0 1.349368 1.129555 2.322238 22 1 0 -0.282050 1.154945 1.639072 23 1 0 1.349909 -1.130614 2.321577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.406591 0.000000 3 C 2.287625 1.456716 0.000000 4 C 1.346231 2.262837 2.287623 0.000000 5 H 1.068258 2.068606 3.257222 2.246356 0.000000 6 H 3.037852 2.083852 1.096544 3.037853 3.958080 7 H 2.951774 2.082119 1.098369 2.951770 3.834885 8 H 2.246357 3.323985 3.257219 1.068258 2.900648 9 O 2.262837 2.333874 1.456713 1.406590 3.323985 10 C 2.612531 3.058660 3.949830 3.258952 2.515222 11 C 2.876242 3.810778 4.601206 3.199602 2.670066 12 C 3.199596 4.234197 4.601330 2.876323 3.370727 13 C 3.259090 3.992180 3.950147 2.612620 3.808505 14 C 3.335669 3.525281 3.380906 3.008173 3.992019 15 C 3.008180 2.970816 3.380638 3.335452 3.385414 16 H 2.955371 3.170904 4.322464 3.927403 2.575216 17 H 3.430137 4.475151 5.426666 3.881388 2.906256 18 H 3.881324 5.074130 5.426820 3.430253 3.943785 19 H 3.927572 4.653661 4.322956 2.955519 4.587747 20 H 3.352514 3.272480 2.692770 2.850746 4.221437 21 H 4.083047 3.944934 4.339749 4.439959 4.348677 22 H 2.850689 2.304923 2.692231 3.352125 3.333985 23 H 4.440154 4.565050 4.340099 4.083076 5.046509 6 7 8 9 10 6 H 0.000000 7 H 1.862652 0.000000 8 H 3.958081 3.834880 0.000000 9 O 2.083850 2.082120 2.068605 0.000000 10 C 3.999520 4.940110 3.808432 3.991897 0.000000 11 C 4.826588 5.558092 3.370820 4.234146 1.345616 12 C 4.826747 5.558204 2.670142 3.810926 2.434111 13 C 3.999916 4.940394 2.515136 3.058877 2.819476 14 C 3.055210 4.457199 3.385222 2.970813 2.569242 15 C 3.054867 4.456960 3.991772 3.524889 1.500462 16 H 4.391669 5.206671 4.587688 4.653284 1.089038 17 H 5.759326 6.302531 3.944007 5.074124 2.133328 18 H 5.759534 6.302670 2.906426 4.475389 3.385216 19 H 4.392289 5.207128 2.575121 3.171306 3.898492 20 H 2.255994 3.696403 3.333761 2.304981 3.335338 21 H 3.831034 5.396001 5.046314 4.564649 2.111227 22 H 2.255294 3.695938 4.221024 3.271810 2.146592 23 H 3.831497 5.396338 4.348521 3.945033 3.290825 11 12 13 14 15 11 C 0.000000 12 C 1.459211 0.000000 13 C 2.434109 1.345615 0.000000 14 C 2.916209 2.500633 1.500463 0.000000 15 C 2.500638 2.916223 2.569246 1.542708 0.000000 16 H 2.134548 3.436320 3.898495 3.532340 2.193274 17 H 1.086737 2.180945 3.385217 4.000947 3.496788 18 H 2.180945 1.086737 2.133329 3.496786 4.000962 19 H 3.436320 2.134548 1.089037 2.193276 3.532336 20 H 3.784911 3.309512 2.146590 1.109785 2.190241 21 H 3.101192 3.593836 3.290899 2.173597 1.112540 22 H 3.309493 3.784868 3.335290 2.190251 1.109783 23 H 3.593733 3.101138 2.111225 1.112539 2.173597 16 17 18 19 20 16 H 0.000000 17 H 2.505467 0.000000 18 H 4.295919 2.450313 0.000000 19 H 4.969806 4.295927 2.505471 0.000000 20 H 4.187042 4.855783 4.232631 2.458575 0.000000 21 H 2.561505 3.999651 4.640664 4.218332 2.890070 22 H 2.458603 4.232618 4.855726 4.186975 2.311233 23 H 4.218260 4.640539 3.999613 2.561550 1.768883 21 22 23 21 H 0.000000 22 H 1.768866 0.000000 23 H 2.260169 2.890136 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8161112 1.0253738 0.9664399 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.3233067820 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_PM6_EXO_IRC.chk" B after Tr= 0.000119 0.000000 0.000173 Rot= 1.000000 0.000000 0.000041 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.412420588655E-01 A.U. after 11 cycles NFock= 10 Conv=0.42D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.17D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.77D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.22D-04 Max=6.07D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.44D-05 Max=1.36D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.41D-05 Max=2.03D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.71D-06 Max=3.61D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.61D-07 Max=6.79D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.22D-07 Max=1.15D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.11D-08 Max=1.86D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.19D-09 Max=3.39D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009079458 -0.000097914 -0.006815611 2 8 -0.003717864 -0.000190614 -0.000837645 3 6 -0.002067816 -0.000000478 0.000622996 4 6 -0.009078204 0.000098620 -0.006814381 5 1 -0.000535408 0.000006287 -0.000341801 6 1 -0.000020258 0.000000000 0.000026742 7 1 -0.000223563 -0.000000094 0.000203175 8 1 -0.000535263 -0.000006265 -0.000341680 9 8 -0.003717595 0.000189742 -0.000837333 10 6 0.010062551 0.001544265 0.005663843 11 6 0.000979503 0.000213360 0.000012126 12 6 0.000979555 -0.000212813 0.000012508 13 6 0.010061225 -0.001543930 0.005661960 14 6 0.002465692 -0.000055333 0.001272895 15 6 0.002469743 0.000055295 0.001274282 16 1 0.001518030 0.000216073 0.000894764 17 1 -0.000087534 -0.000032661 -0.000139932 18 1 -0.000087440 0.000032683 -0.000139765 19 1 0.001517994 -0.000216081 0.000894524 20 1 0.000066403 0.000072968 -0.000677679 21 1 -0.000518271 0.000004521 0.000541609 22 1 0.000067010 -0.000072193 -0.000677260 23 1 -0.000519031 -0.000005440 0.000541664 ------------------------------------------------------------------- Cartesian Forces: Max 0.010062551 RMS 0.002923391 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000129 at pt 69 Maximum DWI gradient std dev = 0.002804535 at pt 36 Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 3.34957 # 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 -0.806042 0.673129 -1.133990 2 8 0 -1.709441 1.166689 -0.175233 3 6 0 -2.372206 -0.000182 0.391641 4 6 0 -0.805948 -0.672759 -1.134215 5 1 0 -0.327031 1.450745 -1.687945 6 1 0 -2.212270 -0.000348 1.476423 7 1 0 -3.418419 -0.000203 0.057053 8 1 0 -0.326826 -1.450123 -1.688428 9 8 0 -1.709268 -1.166767 -0.175615 10 6 0 1.332236 1.411898 0.238452 11 6 0 2.049220 0.730271 -0.672797 12 6 0 2.049435 -0.729479 -0.673231 13 6 0 1.332693 -1.411858 0.237645 14 6 0 0.747966 -0.771808 1.462170 15 6 0 0.747658 0.770964 1.462584 16 1 0 1.187201 2.489271 0.173037 17 1 0 2.572327 1.225385 -1.486671 18 1 0 2.572658 -1.223954 -1.487420 19 1 0 1.187990 -2.489236 0.171611 20 1 0 -0.280791 -1.155175 1.626630 21 1 0 1.340731 1.129918 2.332462 22 1 0 -0.281255 1.153846 1.627176 23 1 0 1.341258 -1.130994 2.331802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.406750 0.000000 3 C 2.287743 1.456775 0.000000 4 C 1.345889 2.262635 2.287742 0.000000 5 H 1.068178 2.068827 3.257700 2.246163 0.000000 6 H 3.040610 2.083934 1.096509 3.040611 3.958917 7 H 2.948978 2.082354 1.098412 2.948975 3.834964 8 H 2.246163 3.324017 3.257698 1.068178 2.900868 9 O 2.262635 2.333456 1.456772 1.406750 3.324017 10 C 2.646055 3.079458 3.967409 3.286616 2.542771 11 C 2.892833 3.816486 4.606039 3.214558 2.682568 12 C 3.214554 4.239411 4.606163 2.892911 3.380918 13 C 3.286752 4.009233 3.967722 2.646138 3.828455 14 C 3.353033 3.532381 3.387759 3.027486 4.002322 15 C 3.027500 2.979326 3.387498 3.352819 3.397484 16 H 2.996616 3.203288 4.349085 3.959796 2.614324 17 H 3.441329 4.478488 5.429409 3.891005 2.915060 18 H 3.890944 5.076749 5.429564 3.441445 3.949990 19 H 3.959963 4.677734 4.349574 2.996758 4.612665 20 H 3.352552 3.267844 2.689465 2.851453 4.216558 21 H 4.102874 3.948852 4.339333 4.458220 4.364405 22 H 2.851408 2.299687 2.688942 3.352174 3.328705 23 H 4.458415 4.568516 4.339674 4.102895 5.060328 6 7 8 9 10 6 H 0.000000 7 H 1.862634 0.000000 8 H 3.958918 3.834959 0.000000 9 O 2.083933 2.082355 2.068826 0.000000 10 C 4.011301 4.959401 3.828384 4.008954 0.000000 11 C 4.828380 5.564292 3.381008 4.239360 1.345012 12 C 4.828538 5.564403 2.682642 3.816633 2.435373 13 C 4.011695 4.959681 2.542680 3.079672 2.823756 14 C 3.059143 4.464134 3.397287 2.979317 2.570492 15 C 3.058806 4.463901 4.002077 3.531995 1.500343 16 H 4.410603 5.236665 4.612608 4.677361 1.089057 17 H 5.759750 6.306678 3.950208 5.076743 2.132760 18 H 5.759958 6.306818 2.915230 4.478726 3.386001 19 H 4.411221 5.237118 2.614224 3.203684 3.904372 20 H 2.255394 3.693540 3.328472 2.299733 3.334480 21 H 3.825457 5.394827 5.060129 4.568118 2.112927 22 H 2.254709 3.693090 4.216155 3.267189 2.144411 23 H 3.825911 5.395154 4.364241 3.948940 3.293705 11 12 13 14 15 11 C 0.000000 12 C 1.459751 0.000000 13 C 2.435371 1.345011 0.000000 14 C 2.916777 2.501110 1.500343 0.000000 15 C 2.501114 2.916789 2.570496 1.542772 0.000000 16 H 2.133680 3.438018 3.904375 3.534038 2.192877 17 H 1.086817 2.180962 3.386002 4.001592 3.497717 18 H 2.180962 1.086817 2.132761 3.497716 4.001605 19 H 3.438018 2.133680 1.089056 2.192879 3.534035 20 H 3.777727 3.301595 2.144410 1.110116 2.189664 21 H 3.113399 3.604693 3.293774 2.173785 1.112326 22 H 3.301576 3.777685 3.334435 2.189673 1.110113 23 H 3.604599 3.113351 2.112925 1.112326 2.173785 16 17 18 19 20 16 H 0.000000 17 H 2.504119 0.000000 18 H 4.297051 2.449340 0.000000 19 H 4.978507 4.297057 2.504122 0.000000 20 H 4.189262 4.847679 4.224240 2.460511 0.000000 21 H 2.556272 4.013941 4.652940 4.217924 2.889494 22 H 2.460537 4.224227 4.847624 4.189200 2.309021 23 H 4.217856 4.652826 4.013906 2.556313 1.768868 21 22 23 21 H 0.000000 22 H 1.768852 0.000000 23 H 2.260912 2.889556 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8101547 1.0182601 0.9611589 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.8388477590 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_PM6_EXO_IRC.chk" B after Tr= 0.000140 0.000000 0.000174 Rot= 1.000000 0.000000 0.000036 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.430943925019E-01 A.U. after 11 cycles NFock= 10 Conv=0.40D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.17D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.22D-04 Max=6.11D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.31D-05 Max=1.34D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.37D-05 Max=1.91D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.61D-06 Max=3.48D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.40D-07 Max=6.55D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.18D-07 Max=1.12D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.04D-08 Max=1.74D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.08D-09 Max=3.33D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008152621 -0.000068991 -0.005948035 2 8 -0.003718761 -0.000177561 -0.001032620 3 6 -0.001966928 -0.000000435 0.000537534 4 6 -0.008151668 0.000069555 -0.005947171 5 1 -0.000525791 0.000003285 -0.000340451 6 1 -0.000000396 0.000000001 0.000017543 7 1 -0.000216975 -0.000000091 0.000207188 8 1 -0.000525666 -0.000003260 -0.000340353 9 8 -0.003718433 0.000176807 -0.001032312 10 6 0.009102786 0.001188619 0.005086868 11 6 0.000972669 0.000162231 0.000021980 12 6 0.000972754 -0.000161733 0.000022375 13 6 0.009101544 -0.001188320 0.005085369 14 6 0.002434612 -0.000041832 0.001250408 15 6 0.002438404 0.000041815 0.001251742 16 1 0.001396134 0.000163949 0.000819161 17 1 -0.000062626 -0.000022952 -0.000112617 18 1 -0.000062525 0.000022967 -0.000112462 19 1 0.001396078 -0.000163956 0.000818960 20 1 0.000092216 0.000066773 -0.000601876 21 1 -0.000448416 0.000008629 0.000475094 22 1 0.000092766 -0.000066050 -0.000601456 23 1 -0.000449156 -0.000009450 0.000475133 ------------------------------------------------------------------- Cartesian Forces: Max 0.009102786 RMS 0.002644935 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 = 0.000000168 at pt 68 Maximum DWI gradient std dev = 0.003085316 at pt 36 Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 3.60727 # 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 -0.819540 0.672993 -1.143721 2 8 0 -1.714328 1.166481 -0.176688 3 6 0 -2.375564 -0.000183 0.392517 4 6 0 -0.819445 -0.672622 -1.143946 5 1 0 -0.337664 1.450790 -1.694817 6 1 0 -2.212080 -0.000348 1.476744 7 1 0 -3.422915 -0.000205 0.061387 8 1 0 -0.337457 -1.450167 -1.695298 9 8 0 -1.714154 -1.166559 -0.177070 10 6 0 1.347362 1.413702 0.246902 11 6 0 2.050955 0.730487 -0.672787 12 6 0 2.051171 -0.729694 -0.673221 13 6 0 1.347817 -1.413661 0.246092 14 6 0 0.752202 -0.771823 1.464289 15 6 0 0.751901 0.770979 1.464706 16 1 0 1.214800 2.493146 0.189217 17 1 0 2.571293 1.225016 -1.488880 18 1 0 2.571625 -1.223585 -1.489625 19 1 0 1.215588 -2.493111 0.187787 20 1 0 -0.279424 -1.154074 1.615008 21 1 0 1.332596 1.130372 2.342433 22 1 0 -0.279876 1.152760 1.615563 23 1 0 1.333109 -1.131464 2.341774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.406886 0.000000 3 C 2.287882 1.456823 0.000000 4 C 1.345616 2.262455 2.287881 0.000000 5 H 1.068119 2.068997 3.258116 2.245985 0.000000 6 H 3.042925 2.084007 1.096483 3.042926 3.959549 7 H 2.946701 2.082572 1.098450 2.946698 3.835155 8 H 2.245985 3.323972 3.258114 1.068119 2.900957 9 O 2.262455 2.333040 1.456820 1.406885 3.323973 10 C 2.679169 3.100725 3.985029 3.313949 2.571179 11 C 2.909438 3.822769 4.611163 3.229536 2.696087 12 C 3.229533 4.245115 4.611286 2.909514 3.391857 13 C 3.314082 4.026488 3.985339 2.679247 3.848772 14 C 3.370399 3.540282 3.395150 3.046769 4.013448 15 C 3.046789 2.988792 3.394896 3.370189 3.410554 16 H 3.037799 3.236312 4.375927 3.992188 2.654475 17 H 3.452769 4.482389 5.432509 3.900912 2.924964 18 H 3.900854 5.079922 5.432665 3.452884 3.957063 19 H 3.992352 4.702112 4.376412 3.037935 4.638011 20 H 3.352684 3.264062 2.686960 2.852235 4.212321 21 H 4.122397 3.953608 4.339445 4.476260 4.380847 22 H 2.852203 2.295649 2.686452 3.352319 3.324271 23 H 4.476454 4.572754 4.339776 4.122410 5.074799 6 7 8 9 10 6 H 0.000000 7 H 1.862621 0.000000 8 H 3.959550 3.835151 0.000000 9 O 2.084006 2.082573 2.068996 0.000000 10 C 4.022646 4.978865 3.848702 4.026212 0.000000 11 C 4.829914 5.571013 3.391945 4.245064 1.344491 12 C 4.830072 5.571124 2.696158 3.822916 2.436415 13 C 4.023037 4.979142 2.571084 3.100934 2.827364 14 C 3.063053 4.471592 3.410352 2.988777 2.571531 15 C 3.062723 4.471366 4.013205 3.539902 1.500239 16 H 4.429305 5.267024 4.637954 4.701742 1.089081 17 H 5.759956 6.311499 3.957277 5.079915 2.132263 18 H 5.760164 6.311641 2.925133 4.482628 3.386684 19 H 4.429920 5.267473 2.654372 3.236704 3.909482 20 H 2.255074 3.691435 3.324029 2.295681 3.333411 21 H 3.820036 5.394095 5.074597 4.572360 2.114650 22 H 2.254404 3.691000 4.211929 3.263422 2.142249 23 H 3.820480 5.394412 4.380675 3.953684 3.296448 11 12 13 14 15 11 C 0.000000 12 C 1.460180 0.000000 13 C 2.436414 1.344490 0.000000 14 C 2.917326 2.501608 1.500239 0.000000 15 C 2.501612 2.917336 2.571534 1.542802 0.000000 16 H 2.132879 3.439478 3.909484 3.535510 2.192489 17 H 1.086884 2.180990 3.386685 4.002208 3.498572 18 H 2.180990 1.086884 2.132264 3.498571 4.002219 19 H 3.439478 2.132879 1.089080 2.192491 3.535507 20 H 3.770444 3.293594 2.142249 1.110443 2.189075 21 H 3.125300 3.615295 3.296511 2.174015 1.112104 22 H 3.293575 3.770403 3.333369 2.189084 1.110441 23 H 3.615210 3.125256 2.114648 1.112104 2.174015 16 17 18 19 20 16 H 0.000000 17 H 2.502845 0.000000 18 H 4.298089 2.448602 0.000000 19 H 4.986257 4.298095 2.502847 0.000000 20 H 4.191396 4.839502 4.215692 2.462731 0.000000 21 H 2.550954 4.027689 4.664866 4.217324 2.889022 22 H 2.462754 4.215679 4.839449 4.191340 2.306834 23 H 4.217262 4.664762 4.027658 2.550990 1.768887 21 22 23 21 H 0.000000 22 H 1.768872 0.000000 23 H 2.261837 2.889080 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8044798 1.0109960 0.9557463 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.3501350651 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_PM6_EXO_IRC.chk" B after Tr= 0.000162 0.000000 0.000175 Rot= 1.000000 0.000000 0.000030 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.447682091983E-01 A.U. after 11 cycles NFock= 10 Conv=0.36D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.17D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.81D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.22D-04 Max=6.13D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.24D-05 Max=1.32D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.33D-05 Max=1.81D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.52D-06 Max=3.35D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.20D-07 Max=6.31D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.15D-07 Max=1.09D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.01D-08 Max=1.66D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.03D-09 Max=3.27D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007293984 -0.000048781 -0.005162978 2 8 -0.003702682 -0.000154836 -0.001189747 3 6 -0.001866049 -0.000000399 0.000459398 4 6 -0.007293261 0.000049224 -0.005162381 5 1 -0.000505040 0.000001377 -0.000328059 6 1 0.000017014 0.000000002 0.000008877 7 1 -0.000209283 -0.000000088 0.000209343 8 1 -0.000504935 -0.000001350 -0.000327982 9 8 -0.003702327 0.000154182 -0.001189469 10 6 0.008203634 0.000899548 0.004544484 11 6 0.000971291 0.000125338 0.000047488 12 6 0.000971399 -0.000124895 0.000047880 13 6 0.008202465 -0.000899282 0.004543297 14 6 0.002393815 -0.000032210 0.001213409 15 6 0.002397342 0.000032223 0.001214692 16 1 0.001269113 0.000118292 0.000740422 17 1 -0.000042894 -0.000015893 -0.000090343 18 1 -0.000042789 0.000015902 -0.000090202 19 1 0.001269043 -0.000118297 0.000740259 20 1 0.000113997 0.000060422 -0.000527823 21 1 -0.000379826 0.000010476 0.000413411 22 1 0.000114493 -0.000059752 -0.000527408 23 1 -0.000380539 -0.000011203 0.000413434 ------------------------------------------------------------------- Cartesian Forces: Max 0.008203634 RMS 0.002389397 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= -0.0000018109 Current lowest Hessian eigenvalue = 0.0000034128 Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000187 at pt 68 Maximum DWI gradient std dev = 0.003370641 at pt 36 Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 3.86497 # 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 -0.832922 0.672884 -1.153077 2 8 0 -1.719713 1.166285 -0.178506 3 6 0 -2.379097 -0.000184 0.393345 4 6 0 -0.832826 -0.672512 -1.153300 5 1 0 -0.348907 1.450786 -1.702062 6 1 0 -2.211497 -0.000348 1.476927 7 1 0 -3.427737 -0.000207 0.066220 8 1 0 -0.348698 -1.450163 -1.702542 9 8 0 -1.719539 -1.166365 -0.178888 10 6 0 1.362459 1.415201 0.255264 11 6 0 2.052888 0.730658 -0.672720 12 6 0 2.053104 -0.729864 -0.673152 13 6 0 1.362911 -1.415159 0.254452 14 6 0 0.756818 -0.771826 1.466561 15 6 0 0.756523 0.770981 1.466981 16 1 0 1.242491 2.496530 0.205358 17 1 0 2.570556 1.224741 -1.490854 18 1 0 2.570891 -1.223310 -1.491596 19 1 0 1.243277 -2.496496 0.203924 20 1 0 -0.277436 -1.152992 1.603771 21 1 0 1.325094 1.130889 2.352116 22 1 0 -0.277876 1.151692 1.604335 23 1 0 1.325591 -1.131998 2.351458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.406994 0.000000 3 C 2.288033 1.456863 0.000000 4 C 1.345396 2.262293 2.288032 0.000000 5 H 1.068077 2.069124 3.258483 2.245821 0.000000 6 H 3.044771 2.084069 1.096468 3.044772 3.959924 7 H 2.944962 2.082773 1.098479 2.944960 3.835544 8 H 2.245821 3.323879 3.258481 1.068077 2.900950 9 O 2.262293 2.332650 1.456861 1.406994 3.323879 10 C 2.711856 3.122483 4.002702 3.340940 2.600224 11 C 2.926087 3.829692 4.616613 3.244563 2.710489 12 C 3.244561 4.251377 4.616736 2.926162 3.403461 13 C 3.341070 4.043994 4.003008 2.711928 3.869356 14 C 3.387767 3.549046 3.403114 3.066024 4.025271 15 C 3.066050 2.999273 3.402867 3.387562 3.424462 16 H 3.078697 3.269795 4.402819 4.024391 2.695251 17 H 3.464434 4.486879 5.435964 3.911077 2.935808 18 H 3.911021 5.083665 5.436121 3.464550 3.964884 19 H 4.024552 4.726683 4.403299 3.078827 4.663568 20 H 3.352999 3.261246 2.685345 2.853202 4.208717 21 H 4.141640 3.959312 4.340177 4.494087 4.397837 22 H 2.853183 2.292952 2.684854 3.352647 3.320657 23 H 4.494280 4.577850 4.340498 4.141645 5.089769 6 7 8 9 10 6 H 0.000000 7 H 1.862615 0.000000 8 H 3.959925 3.835541 0.000000 9 O 2.084068 2.082773 2.069123 0.000000 10 C 4.033534 4.998510 3.869286 4.043721 0.000000 11 C 4.831183 5.578302 3.403547 4.251326 1.344041 12 C 4.831341 5.578413 2.710558 3.829839 2.437263 13 C 4.033922 4.998783 2.600126 3.122688 2.830361 14 C 3.066949 4.479604 3.424255 2.999251 2.572378 15 C 3.066625 4.479386 4.025030 3.548672 1.500145 16 H 4.447619 5.297555 4.663513 4.726316 1.089107 17 H 5.759913 6.317001 3.965094 5.083656 2.131830 18 H 5.760121 6.317144 2.935977 4.487119 3.387265 19 H 4.448230 5.297999 2.695145 3.270179 3.913849 20 H 2.255054 3.690172 3.320405 2.292970 3.332168 21 H 3.814855 5.393894 5.089564 4.577460 2.116369 22 H 2.254399 3.689755 4.208337 3.260623 2.140124 23 H 3.815288 5.394200 4.397657 3.959375 3.299032 11 12 13 14 15 11 C 0.000000 12 C 1.460522 0.000000 13 C 2.437262 1.344041 0.000000 14 C 2.917838 2.502098 1.500146 0.000000 15 C 2.502101 2.917846 2.572381 1.542807 0.000000 16 H 2.132152 3.440711 3.913850 3.536758 2.192117 17 H 1.086941 2.181026 3.387266 4.002778 3.499342 18 H 2.181026 1.086941 2.131831 3.499342 4.002787 19 H 3.440711 2.132151 1.089107 2.192118 3.536756 20 H 3.763105 3.285549 2.140125 1.110763 2.188483 21 H 3.136798 3.625555 3.299089 2.174274 1.111877 22 H 3.285531 3.763067 3.332130 2.188491 1.110761 23 H 3.625480 3.136759 2.116367 1.111877 2.174274 16 17 18 19 20 16 H 0.000000 17 H 2.501667 0.000000 18 H 4.299012 2.448051 0.000000 19 H 4.993026 4.299017 2.501669 0.000000 20 H 4.193417 4.831291 4.207042 2.465186 0.000000 21 H 2.545656 4.040842 4.676364 4.216556 2.888639 22 H 2.465206 4.207029 4.831241 4.193367 2.304684 23 H 4.216499 4.676272 4.040814 2.545689 1.768947 21 22 23 21 H 0.000000 22 H 1.768932 0.000000 23 H 2.262888 2.888692 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7990883 1.0035809 0.9501871 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 376.8567693820 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_PM6_EXO_IRC.chk" B after Tr= 0.000186 0.000000 0.000178 Rot= 1.000000 0.000000 0.000023 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.462761713584E-01 A.U. after 10 cycles NFock= 9 Conv=0.98D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.17D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.83D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.21D-04 Max=6.15D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.17D-05 Max=1.30D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.30D-05 Max=1.71D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.44D-06 Max=3.23D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.01D-07 Max=6.16D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.13D-07 Max=1.06D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.98D-08 Max=1.65D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.98D-09 Max=3.21D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006504392 -0.000034577 -0.004459235 2 8 -0.003667998 -0.000127529 -0.001309030 3 6 -0.001767209 -0.000000368 0.000389097 4 6 -0.006503851 0.000034917 -0.004458843 5 1 -0.000476753 0.000000174 -0.000308256 6 1 0.000031508 0.000000000 0.000000818 7 1 -0.000200626 -0.000000082 0.000209554 8 1 -0.000476666 -0.000000145 -0.000308198 9 8 -0.003667640 0.000126960 -0.001308791 10 6 0.007363206 0.000669064 0.004036217 11 6 0.000975783 0.000098644 0.000084512 12 6 0.000975907 -0.000098262 0.000084886 13 6 0.007362102 -0.000668827 0.004035283 14 6 0.002344655 -0.000025712 0.001165515 15 6 0.002347915 0.000025763 0.001166743 16 1 0.001141299 0.000079822 0.000661150 17 1 -0.000026572 -0.000010914 -0.000071694 18 1 -0.000026467 0.000010919 -0.000071566 19 1 0.001141218 -0.000079826 0.000661020 20 1 0.000131487 0.000054342 -0.000456917 21 1 -0.000314077 0.000010947 0.000357120 22 1 0.000131929 -0.000053724 -0.000456511 23 1 -0.000314759 -0.000011585 0.000357126 ------------------------------------------------------------------- Cartesian Forces: Max 0.007363206 RMS 0.002155933 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 = 0.000000194 at pt 68 Maximum DWI gradient std dev = 0.003642900 at pt 36 Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 4.12266 # 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 -0.846185 0.672795 -1.162052 2 8 0 -1.725633 1.166113 -0.180695 3 6 0 -2.382818 -0.000185 0.394122 4 6 0 -0.846087 -0.672423 -1.162274 5 1 0 -0.360635 1.450749 -1.709553 6 1 0 -2.210512 -0.000348 1.476961 7 1 0 -3.432897 -0.000209 0.071573 8 1 0 -0.360424 -1.450125 -1.710031 9 8 0 -1.725458 -1.166193 -0.181075 10 6 0 1.377502 1.416428 0.263512 11 6 0 2.055058 0.730794 -0.672560 12 6 0 2.055274 -0.730000 -0.672992 13 6 0 1.377952 -1.416385 0.262698 14 6 0 0.761841 -0.771818 1.468980 15 6 0 0.761553 0.770974 1.469403 16 1 0 1.270061 2.499426 0.221313 17 1 0 2.570125 1.224539 -1.492601 18 1 0 2.570462 -1.223107 -1.493340 19 1 0 1.270845 -2.499392 0.219875 20 1 0 -0.274796 -1.151929 1.593019 21 1 0 1.318347 1.131449 2.361481 22 1 0 -0.275225 1.150643 1.593593 23 1 0 1.318828 -1.132574 2.360824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.407073 0.000000 3 C 2.288192 1.456899 0.000000 4 C 1.345218 2.262148 2.288190 0.000000 5 H 1.068048 2.069213 3.258815 2.245670 0.000000 6 H 3.046129 2.084121 1.096462 3.046129 3.959999 7 H 2.943781 2.082954 1.098501 2.943780 3.836206 8 H 2.245670 3.323758 3.258813 1.068048 2.900873 9 O 2.262148 2.332305 1.456897 1.407073 3.323758 10 C 2.744086 3.144746 4.020430 3.367568 2.629693 11 C 2.942818 3.837325 4.622433 3.259675 2.725667 12 C 3.259674 4.258269 4.622556 2.942891 3.415661 13 C 3.367696 4.061790 4.020732 2.744153 3.890105 14 C 3.405141 3.558726 3.411688 3.085258 4.037676 15 C 3.085290 3.010822 3.411449 3.404941 3.439063 16 H 3.119098 3.303561 4.429609 4.056232 2.736263 17 H 3.476328 4.491998 5.439790 3.921490 2.947473 18 H 3.921438 5.088010 5.439948 3.476445 3.973359 19 H 4.056391 4.751343 4.430085 3.119223 4.689139 20 H 3.353583 3.259495 2.684702 2.854460 4.205744 21 H 4.160630 3.966065 4.341626 4.511716 4.415229 22 H 2.854455 2.291729 2.684229 3.353246 3.317850 23 H 4.511906 4.583887 4.341936 4.160627 5.105107 6 7 8 9 10 6 H 0.000000 7 H 1.862617 0.000000 8 H 3.960000 3.836204 0.000000 9 O 2.084120 2.082954 2.069213 0.000000 10 C 4.043953 5.018331 3.890037 4.061521 0.000000 11 C 4.832194 5.586211 3.415744 4.258218 1.343655 12 C 4.832351 5.586322 2.725734 3.837471 2.437943 13 C 4.044338 5.018601 2.629592 3.144946 2.832813 14 C 3.070849 4.488202 3.438851 3.010793 2.573055 15 C 3.070532 4.487992 4.037439 3.558359 1.500058 16 H 4.465412 5.328078 4.689086 4.750980 1.089133 17 H 5.759612 6.323205 3.973565 5.087999 2.131456 18 H 5.759822 6.323350 2.947641 4.492239 3.387747 19 H 4.466020 5.328518 2.736154 3.303939 3.917515 20 H 2.255350 3.689832 3.317589 2.291732 3.330786 21 H 3.810011 5.394316 5.104900 4.583503 2.118061 22 H 2.254710 3.689431 4.205376 3.258889 2.138051 23 H 3.810432 5.394610 4.415041 3.966114 3.301449 11 12 13 14 15 11 C 0.000000 12 C 1.460794 0.000000 13 C 2.437942 1.343654 0.000000 14 C 2.918296 2.502552 1.500059 0.000000 15 C 2.502554 2.918303 2.573057 1.542793 0.000000 16 H 2.131499 3.441734 3.917516 3.537796 2.191769 17 H 1.086989 2.181067 3.387748 4.003286 3.500017 18 H 2.181066 1.086989 2.131457 3.500017 4.003293 19 H 3.441734 2.131499 1.089132 2.191771 3.537794 20 H 3.755758 3.277508 2.138052 1.111074 2.187889 21 H 3.147805 3.635392 3.301499 2.174553 1.111649 22 H 3.277490 3.755722 3.330752 2.187896 1.111072 23 H 3.635326 3.147771 2.118060 1.111649 2.174553 16 17 18 19 20 16 H 0.000000 17 H 2.500601 0.000000 18 H 4.299806 2.447646 0.000000 19 H 4.998818 4.299810 2.500603 0.000000 20 H 4.195301 4.823093 4.198354 2.467831 0.000000 21 H 2.540475 4.053340 4.687363 4.215653 2.888330 22 H 2.467848 4.198342 4.823047 4.195258 2.302572 23 H 4.215603 4.687282 4.053316 2.540503 1.769050 21 22 23 21 H 0.000000 22 H 1.769036 0.000000 23 H 2.264023 2.888378 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7939815 0.9960145 0.9444668 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 376.3582696173 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_PM6_EXO_IRC.chk" B after Tr= 0.000211 0.000000 0.000182 Rot= 1.000000 0.000000 0.000016 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.476310637374E-01 A.U. after 10 cycles NFock= 9 Conv=0.87D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.17D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.84D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.21D-04 Max=6.15D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.11D-05 Max=1.28D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.27D-05 Max=1.63D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.37D-06 Max=3.12D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.83D-07 Max=6.01D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.11D-07 Max=1.02D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.95D-08 Max=1.63D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.93D-09 Max=3.15D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005783212 -0.000024562 -0.003833503 2 8 -0.003613107 -0.000099510 -0.001391317 3 6 -0.001671723 -0.000000340 0.000326511 4 6 -0.005782796 0.000024818 -0.003833244 5 1 -0.000443693 -0.000000562 -0.000283782 6 1 0.000042793 0.000000001 -0.000006597 7 1 -0.000191101 -0.000000079 0.000207710 8 1 -0.000443622 0.000000586 -0.000283738 9 8 -0.003612769 0.000099013 -0.001391136 10 6 0.006579686 0.000488748 0.003561748 11 6 0.000986095 0.000079143 0.000128732 12 6 0.000986229 -0.000078822 0.000129081 13 6 0.006578641 -0.000488533 0.003561010 14 6 0.002287019 -0.000021500 0.001109427 15 6 0.002290012 0.000021589 0.001110602 16 1 0.001015919 0.000048670 0.000583378 17 1 -0.000012334 -0.000007507 -0.000055658 18 1 -0.000012229 0.000007508 -0.000055542 19 1 0.001015834 -0.000048674 0.000583282 20 1 0.000144614 0.000048708 -0.000390081 21 1 -0.000252308 0.000010637 0.000306409 22 1 0.000145003 -0.000048142 -0.000389693 23 1 -0.000252950 -0.000011191 0.000306399 ------------------------------------------------------------------- Cartesian Forces: Max 0.006579686 RMS 0.001943327 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 = 0.000000192 at pt 68 Maximum DWI gradient std dev = 0.003885286 at pt 36 Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 4.38036 # 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 -0.859323 0.672723 -1.170643 2 8 0 -1.732117 1.165968 -0.183254 3 6 0 -2.386743 -0.000185 0.394846 4 6 0 -0.859225 -0.672350 -1.170865 5 1 0 -0.372737 1.450686 -1.717172 6 1 0 -2.209133 -0.000348 1.476833 7 1 0 -3.438406 -0.000211 0.077451 8 1 0 -0.372524 -1.450062 -1.717650 9 8 0 -1.731941 -1.166049 -0.183635 10 6 0 1.392459 1.417415 0.271614 11 6 0 2.057511 0.730903 -0.672274 12 6 0 2.057727 -0.730107 -0.672705 13 6 0 1.392906 -1.417372 0.270798 14 6 0 0.767296 -0.771805 1.471541 15 6 0 0.767015 0.770962 1.471966 16 1 0 1.297303 2.501851 0.236938 17 1 0 2.570033 1.224391 -1.494115 18 1 0 2.570373 -1.222958 -1.494850 19 1 0 1.298086 -2.501817 0.235497 20 1 0 -0.271483 -1.150882 1.582855 21 1 0 1.312476 1.132034 2.370499 22 1 0 -0.271900 1.149610 1.583440 23 1 0 1.312941 -1.133175 2.369843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.407123 0.000000 3 C 2.288356 1.456932 0.000000 4 C 1.345073 2.262019 2.288355 0.000000 5 H 1.068029 2.069271 3.259121 2.245530 0.000000 6 H 3.046989 2.084161 1.096468 3.046990 3.959738 7 H 2.943170 2.083114 1.098515 2.943168 3.837200 8 H 2.245530 3.323624 3.259119 1.068029 2.900748 9 O 2.262019 2.332017 1.456930 1.407123 3.323624 10 C 2.775822 3.167507 4.038210 3.393809 2.659378 11 C 2.959675 3.845738 4.628674 3.274913 2.741534 12 C 3.274913 4.265862 4.628797 2.959748 3.428400 13 C 3.393934 4.079899 4.038509 2.775886 3.910918 14 C 3.422526 3.569366 3.420910 3.104475 4.050560 15 C 3.104514 3.023482 3.420679 3.422332 3.454224 16 H 3.158802 3.337444 4.456155 4.087551 2.777145 17 H 3.488474 4.497806 5.444023 3.932165 2.959875 18 H 3.932116 5.093002 5.444183 3.488592 3.982424 19 H 4.087707 4.775995 4.456626 3.158922 4.714536 20 H 3.354525 3.258893 2.685105 2.856117 4.203402 21 H 4.179397 3.973959 4.343886 4.529166 4.432893 22 H 2.856126 2.292097 2.684650 3.354204 3.315849 23 H 4.529353 4.590941 4.344184 4.179386 5.120697 6 7 8 9 10 6 H 0.000000 7 H 1.862628 0.000000 8 H 3.959738 3.837198 0.000000 9 O 2.084161 2.083115 2.069270 0.000000 10 C 4.053896 5.038315 3.910851 4.079634 0.000000 11 C 4.832974 5.594794 3.428482 4.265811 1.343323 12 C 4.833131 5.594905 2.741599 3.845884 2.438477 13 C 4.054278 5.038582 2.659274 3.167703 2.834788 14 C 3.074785 4.497418 3.454006 3.023445 2.573585 15 C 3.074476 4.497215 4.050326 3.569006 1.499976 16 H 4.482570 5.358423 4.714483 4.775636 1.089155 17 H 5.759075 6.330151 3.982625 5.092989 2.131135 18 H 5.759285 6.330298 2.960044 4.498048 3.388134 19 H 4.483174 5.358859 2.777033 3.337815 3.920534 20 H 2.255983 3.690486 3.315577 2.292085 3.329295 21 H 3.805609 5.395455 5.120489 4.590563 2.119707 22 H 2.255358 3.690102 4.203048 3.258305 2.136047 23 H 3.806017 5.395736 4.432697 3.973995 3.303695 11 12 13 14 15 11 C 0.000000 12 C 1.461010 0.000000 13 C 2.438477 1.343323 0.000000 14 C 2.918686 2.502946 1.499976 0.000000 15 C 2.502948 2.918691 2.573587 1.542767 0.000000 16 H 2.130925 3.442564 3.920535 3.538641 2.191455 17 H 1.087029 2.181108 3.388134 4.003720 3.500586 18 H 2.181108 1.087029 2.131135 3.500586 4.003725 19 H 3.442564 2.130925 1.089154 2.191456 3.538639 20 H 3.748457 3.269529 2.136048 1.111374 2.187294 21 H 3.158235 3.644730 3.303738 2.174845 1.111424 22 H 3.269513 3.748424 3.329265 2.187301 1.111371 23 H 3.644673 3.158206 2.119706 1.111424 2.174845 16 17 18 19 20 16 H 0.000000 17 H 2.499658 0.000000 18 H 4.300466 2.447349 0.000000 19 H 5.003668 4.300468 2.499659 0.000000 20 H 4.197028 4.814963 4.189703 2.470616 0.000000 21 H 2.535490 4.065122 4.697789 4.214654 2.888082 22 H 2.470631 4.189691 4.814921 4.196990 2.300492 23 H 4.214610 4.697719 4.065101 2.535514 1.769198 21 22 23 21 H 0.000000 22 H 1.769186 0.000000 23 H 2.265209 2.888123 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7891609 0.9882973 0.9385728 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 375.8541549670 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_PM6_EXO_IRC.chk" B after Tr= 0.000238 0.000000 0.000187 Rot= 1.000000 0.000000 0.000008 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.488454949636E-01 A.U. after 10 cycles NFock= 9 Conv=0.80D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.18D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.85D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.20D-04 Max=6.15D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.05D-05 Max=1.26D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.24D-05 Max=1.55D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.30D-06 Max=3.01D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.65D-07 Max=5.86D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 51 RMS=1.09D-07 Max=9.90D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.92D-08 Max=1.62D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.89D-09 Max=3.10D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005128538 -0.000017467 -0.003280969 2 8 -0.003536855 -0.000073433 -0.001438248 3 6 -0.001580382 -0.000000314 0.000271077 4 6 -0.005128226 0.000017654 -0.003280816 5 1 -0.000407986 -0.000000971 -0.000256712 6 1 0.000050725 0.000000001 -0.000013364 7 1 -0.000180814 -0.000000075 0.000203727 8 1 -0.000407928 0.000000993 -0.000256680 9 8 -0.003536552 0.000072996 -0.001438126 10 6 0.005851592 0.000350325 0.003120981 11 6 0.001001680 0.000064605 0.000175957 12 6 0.001001816 -0.000064345 0.000176271 13 6 0.005850611 -0.000350132 0.003120402 14 6 0.002220053 -0.000018792 0.001047154 15 6 0.002222780 0.000018922 0.001048265 16 1 0.000895323 0.000024539 0.000508648 17 1 0.000000710 -0.000005243 -0.000041586 18 1 0.000000813 0.000005242 -0.000041481 19 1 0.000895235 -0.000024542 0.000508580 20 1 0.000153450 0.000043528 -0.000327948 21 1 -0.000195350 0.000009910 0.000261236 22 1 0.000153791 -0.000043015 -0.000327581 23 1 -0.000195947 -0.000010387 0.000261213 ------------------------------------------------------------------- Cartesian Forces: Max 0.005851592 RMS 0.001750143 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 = 0.000000184 at pt 68 Maximum DWI gradient std dev = 0.004080948 at pt 71 Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 4.63805 # 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 -0.872335 0.672664 -1.178847 2 8 0 -1.739186 1.165855 -0.186180 3 6 0 -2.390890 -0.000186 0.395514 4 6 0 -0.872236 -0.672291 -1.179069 5 1 0 -0.385110 1.450607 -1.724814 6 1 0 -2.207385 -0.000348 1.476533 7 1 0 -3.444271 -0.000214 0.083849 8 1 0 -0.384895 -1.449982 -1.725291 9 8 0 -1.739010 -1.165937 -0.186560 10 6 0 1.407288 1.418197 0.279529 11 6 0 2.060300 0.730989 -0.671826 12 6 0 2.060517 -0.730193 -0.672256 13 6 0 1.407733 -1.418153 0.278712 14 6 0 0.773201 -0.771790 1.474234 15 6 0 0.772927 0.770946 1.474662 16 1 0 1.324017 2.503834 0.252093 17 1 0 2.570335 1.224281 -1.495374 18 1 0 2.570679 -1.222849 -1.496106 19 1 0 1.324797 -2.503800 0.250649 20 1 0 -0.267486 -1.149848 1.573378 21 1 0 1.307595 1.132632 2.379143 22 1 0 -0.267891 1.148591 1.573974 23 1 0 1.308042 -1.133788 2.378488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.407145 0.000000 3 C 2.288525 1.456962 0.000000 4 C 1.344955 2.261905 2.288525 0.000000 5 H 1.068019 2.069300 3.259409 2.245401 0.000000 6 H 3.047351 2.084191 1.096483 3.047351 3.959114 7 H 2.943131 2.083254 1.098520 2.943130 3.838569 8 H 2.245401 3.323488 3.259408 1.068019 2.900589 9 O 2.261905 2.331793 1.456960 1.407145 3.323489 10 C 2.807020 3.190746 4.056035 3.419631 2.689076 11 C 2.976714 3.855005 4.635399 3.290328 2.758018 12 C 3.290329 4.274226 4.635522 2.976785 3.441635 13 C 3.419752 4.098332 4.056330 2.807079 3.931690 14 C 3.439923 3.580996 3.430813 3.123680 4.063821 15 C 3.123725 3.037278 3.430589 3.439735 3.469818 16 H 3.197614 3.371273 4.482323 4.118194 2.817546 17 H 3.500922 4.504373 5.448719 3.943137 2.972965 18 H 3.943091 5.098701 5.448880 3.501041 3.992037 19 H 4.118346 4.800540 4.482789 3.197730 4.739575 20 H 3.355910 3.259513 2.686620 2.858276 4.201699 21 H 4.197971 3.983071 4.347050 4.546458 4.450710 22 H 2.858301 2.294155 2.686183 3.355605 3.314658 23 H 4.546641 4.599073 4.347336 4.197951 5.136433 6 7 8 9 10 6 H 0.000000 7 H 1.862648 0.000000 8 H 3.959115 3.838567 0.000000 9 O 2.084191 2.083254 2.069300 0.000000 10 C 4.063366 5.058439 3.931624 4.098070 0.000000 11 C 4.833574 5.604106 3.441715 4.274175 1.343040 12 C 4.833731 5.604217 2.758082 3.855150 2.438889 13 C 4.063746 5.058702 2.688969 3.190938 2.836350 14 C 3.078801 4.507279 3.469595 3.037235 2.573990 15 C 3.078499 4.507084 4.063591 3.580643 1.499897 16 H 4.498998 5.388426 4.739524 4.800185 1.089172 17 H 5.758347 6.337888 3.992234 5.098686 2.130860 18 H 5.758558 6.338038 2.973135 4.504617 3.388433 19 H 4.499597 5.388857 2.817431 3.371639 3.922970 20 H 2.256975 3.692197 3.314375 2.294128 3.327727 21 H 3.801767 5.397401 5.136224 4.598702 2.121289 22 H 2.256367 3.691831 4.201360 3.258944 2.134127 23 H 3.802162 5.397669 4.450507 3.983093 3.305768 11 12 13 14 15 11 C 0.000000 12 C 1.461181 0.000000 13 C 2.438889 1.343040 0.000000 14 C 2.918997 2.503265 1.499897 0.000000 15 C 2.503266 2.919000 2.573992 1.542736 0.000000 16 H 2.130428 3.443223 3.922971 3.539313 2.191181 17 H 1.087062 2.181148 3.388434 4.004068 3.501043 18 H 2.181148 1.087062 2.130860 3.501043 4.004072 19 H 3.443223 2.130427 1.089171 2.191182 3.539312 20 H 3.741267 3.261684 2.134129 1.111659 2.186700 21 H 3.168012 3.653498 3.305805 2.175146 1.111203 22 H 3.261669 3.741238 3.327702 2.186706 1.111657 23 H 3.653450 3.167988 2.121288 1.111203 2.175146 16 17 18 19 20 16 H 0.000000 17 H 2.498841 0.000000 18 H 4.300992 2.447130 0.000000 19 H 5.007634 4.300994 2.498842 0.000000 20 H 4.198579 4.806970 4.181177 2.473492 0.000000 21 H 2.530772 4.076125 4.707572 4.213599 2.887880 22 H 2.473504 4.181167 4.806933 4.198548 2.298440 23 H 4.213561 4.707513 4.076109 2.530792 1.769392 21 22 23 21 H 0.000000 22 H 1.769380 0.000000 23 H 2.266420 2.887916 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7846291 0.9804319 0.9324947 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 375.3440168753 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_PM6_EXO_IRC.chk" B after Tr= 0.000267 0.000000 0.000194 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.499316814629E-01 A.U. after 10 cycles NFock= 9 Conv=0.78D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.18D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.86D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.19D-04 Max=6.14D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.99D-05 Max=1.25D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.22D-05 Max=1.49D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.24D-06 Max=2.91D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.49D-07 Max=5.71D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 50 RMS=1.07D-07 Max=9.74D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.89D-08 Max=1.62D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.85D-09 Max=3.05D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004537484 -0.000012437 -0.002795930 2 8 -0.003438793 -0.000050837 -0.001452128 3 6 -0.001493608 -0.000000289 0.000221972 4 6 -0.004537243 0.000012566 -0.002795833 5 1 -0.000371269 -0.000001157 -0.000228633 6 1 0.000055291 0.000000001 -0.000019471 7 1 -0.000169878 -0.000000070 0.000197543 8 1 -0.000371224 0.000001176 -0.000228613 9 8 -0.003438532 0.000050450 -0.001452073 10 6 0.005177750 0.000246062 0.002713943 11 6 0.001021490 0.000053374 0.000222387 12 6 0.001021622 -0.000053169 0.000222664 13 6 0.005176834 -0.000245886 0.002713494 14 6 0.002142745 -0.000016934 0.000980173 15 6 0.002145211 0.000017099 0.000981214 16 1 0.000781217 0.000006847 0.000438133 17 1 0.000013066 -0.000003772 -0.000029103 18 1 0.000013162 0.000003768 -0.000029011 19 1 0.000781130 -0.000006848 0.000438086 20 1 0.000158194 0.000038732 -0.000270962 21 1 -0.000143810 0.000008988 0.000221401 22 1 0.000158490 -0.000038269 -0.000270618 23 1 -0.000144360 -0.000009393 0.000221366 ------------------------------------------------------------------- Cartesian Forces: Max 0.005177750 RMS 0.001574828 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 = 0.000000172 at pt 68 Maximum DWI gradient std dev = 0.004213330 at pt 71 Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 4.89573 # 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 -0.885220 0.672615 -1.186663 2 8 0 -1.746855 1.165775 -0.189456 3 6 0 -2.395279 -0.000187 0.396122 4 6 0 -0.885120 -0.672242 -1.186884 5 1 0 -0.397659 1.450518 -1.732380 6 1 0 -2.205314 -0.000348 1.476050 7 1 0 -3.450496 -0.000216 0.090741 8 1 0 -0.397443 -1.449892 -1.732856 9 8 0 -1.746679 -1.165858 -0.189837 10 6 0 1.421944 1.418804 0.287216 11 6 0 2.063486 0.731057 -0.671187 12 6 0 2.063703 -0.730261 -0.671616 13 6 0 1.422386 -1.418760 0.286398 14 6 0 0.779564 -0.771773 1.477049 15 6 0 0.779298 0.770931 1.477480 16 1 0 1.350005 2.505413 0.266643 17 1 0 2.571107 1.224198 -1.496353 18 1 0 2.571454 -1.222766 -1.497082 19 1 0 1.350782 -2.505379 0.265196 20 1 0 -0.262807 -1.148826 1.564684 21 1 0 1.303803 1.133231 2.387388 22 1 0 -0.263200 1.147584 1.565292 23 1 0 1.304233 -1.134401 2.386732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.407140 0.000000 3 C 2.288700 1.456991 0.000000 4 C 1.344857 2.261804 2.288699 0.000000 5 H 1.068015 2.069305 3.259685 2.245282 0.000000 6 H 3.047222 2.084211 1.096509 3.047223 3.958111 7 H 2.943655 2.083372 1.098517 2.943654 3.840340 8 H 2.245282 3.323359 3.259684 1.068015 2.900410 9 O 2.261804 2.331633 1.456989 1.407140 3.323359 10 C 2.837626 3.214425 4.073890 3.444994 2.718589 11 C 2.993994 3.865197 4.642677 3.305975 2.775065 12 C 3.305976 4.283431 4.642800 2.994065 3.455331 13 C 3.445113 4.117080 4.074182 2.837681 3.952313 14 C 3.457329 3.593623 3.441421 3.142868 4.077360 15 C 3.142919 3.052217 3.441205 3.457147 3.485723 16 H 3.235348 3.404879 4.507987 4.148014 2.857135 17 H 3.513737 4.511784 5.453950 3.954461 2.986720 18 H 3.954418 5.105175 5.454113 3.513859 4.002179 19 H 4.148162 4.824877 4.508448 3.235458 4.764082 20 H 3.357821 3.261409 2.689303 2.861037 4.200644 21 H 4.216376 3.993458 4.351205 4.563610 4.468571 22 H 2.861077 2.297979 2.688885 3.357533 3.314286 23 H 4.563788 4.608329 4.351478 4.216348 5.152215 6 7 8 9 10 6 H 0.000000 7 H 1.862675 0.000000 8 H 3.958112 3.840339 0.000000 9 O 2.084211 2.083372 2.069305 0.000000 10 C 4.072384 5.078670 3.952249 4.116822 0.000000 11 C 4.834070 5.614205 3.455409 4.283380 1.342799 12 C 4.834226 5.614316 2.775128 3.865342 2.439199 13 C 4.072760 5.078930 2.718479 3.214612 2.837563 14 C 3.082952 4.517805 3.485496 3.052166 2.574292 15 C 3.082657 4.517617 4.077135 3.593279 1.499820 16 H 4.514620 5.417927 4.764033 4.824526 1.089183 17 H 5.757507 6.346476 4.002372 5.105157 2.130626 18 H 5.757719 6.346628 2.986891 4.512028 3.388655 19 H 4.515215 5.418353 2.857019 3.405237 3.924890 20 H 2.258361 3.695021 3.313991 2.297936 3.326114 21 H 3.798610 5.400246 5.152006 4.607964 2.122788 22 H 2.257768 3.694672 4.200320 3.260859 2.132310 23 H 3.798991 5.400500 4.468360 3.993465 3.307669 11 12 13 14 15 11 C 0.000000 12 C 1.461318 0.000000 13 C 2.439199 1.342799 0.000000 14 C 2.919225 2.503497 1.499821 0.000000 15 C 2.503497 2.919227 2.574293 1.542704 0.000000 16 H 2.130005 3.443731 3.924890 3.539836 2.190950 17 H 1.087091 2.181183 3.388655 4.004329 3.501388 18 H 2.181183 1.087091 2.130626 3.501388 4.004331 19 H 3.443731 2.130004 1.089182 2.190951 3.539835 20 H 3.734263 3.254056 2.132312 1.111929 2.186105 21 H 3.177065 3.661632 3.307700 2.175450 1.110991 22 H 3.254044 3.734238 3.326093 2.186110 1.111926 23 H 3.661594 3.177046 2.122788 1.110990 2.175450 16 17 18 19 20 16 H 0.000000 17 H 2.498151 0.000000 18 H 4.301393 2.446964 0.000000 19 H 5.010793 4.301395 2.498151 0.000000 20 H 4.199945 4.799194 4.172878 2.476403 0.000000 21 H 2.526377 4.086291 4.716647 4.212527 2.887714 22 H 2.476413 4.172869 4.799162 4.199920 2.296411 23 H 4.212496 4.716600 4.086279 2.526394 1.769628 21 22 23 21 H 0.000000 22 H 1.769618 0.000000 23 H 2.267631 2.887744 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7803896 0.9724228 0.9262253 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 374.8275818533 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_PM6_EXO_IRC.chk" B after Tr= 0.000296 0.000000 0.000201 Rot= 1.000000 0.000000 -0.000009 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.509012981483E-01 A.U. after 10 cycles NFock= 9 Conv=0.73D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.18D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.86D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.18D-04 Max=6.13D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.94D-05 Max=1.23D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.21D-05 Max=1.43D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.18D-06 Max=2.81D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.33D-07 Max=5.57D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 50 RMS=1.04D-07 Max=9.60D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.86D-08 Max=1.61D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.81D-09 Max=3.00D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004006389 -0.000008833 -0.002372129 2 8 -0.003319289 -0.000032446 -0.001435939 3 6 -0.001411603 -0.000000265 0.000178265 4 6 -0.004006206 0.000008916 -0.002372083 5 1 -0.000334799 -0.000001193 -0.000200748 6 1 0.000056599 0.000000000 -0.000024892 7 1 -0.000158450 -0.000000063 0.000189157 8 1 -0.000334764 0.000001209 -0.000200736 9 8 -0.003319070 0.000032097 -0.001435935 10 6 0.004557265 0.000169068 0.002340709 11 6 0.001043923 0.000044263 0.000264824 12 6 0.001044048 -0.000044106 0.000265066 13 6 0.004556420 -0.000168907 0.002340361 14 6 0.002054392 -0.000015421 0.000909588 15 6 0.002056605 0.000015613 0.000910556 16 1 0.000674830 -0.000005177 0.000372689 17 1 0.000024937 -0.000002824 -0.000018029 18 1 0.000025027 0.000002818 -0.000017947 19 1 0.000674748 0.000005177 0.000372660 20 1 0.000159148 0.000034228 -0.000219455 21 1 -0.000098137 0.000007999 0.000186599 22 1 0.000159404 -0.000033815 -0.000219136 23 1 -0.000098638 -0.000008340 0.000186556 ------------------------------------------------------------------- Cartesian Forces: Max 0.004557265 RMS 0.001415808 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 = 0.000000158 at pt 34 Maximum DWI gradient std dev = 0.004267576 at pt 71 Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 5.15341 # 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 -0.897976 0.672575 -1.194087 2 8 0 -1.755127 1.165726 -0.193060 3 6 0 -2.399933 -0.000188 0.396661 4 6 0 -0.897876 -0.672202 -1.194308 5 1 0 -0.410300 1.450424 -1.739779 6 1 0 -2.202989 -0.000348 1.475374 7 1 0 -3.457082 -0.000218 0.098078 8 1 0 -0.410083 -1.449798 -1.740255 9 8 0 -1.754950 -1.165809 -0.193440 10 6 0 1.436375 1.419265 0.294630 11 6 0 2.067132 0.731111 -0.670330 12 6 0 2.067349 -0.730314 -0.670758 13 6 0 1.436815 -1.419221 0.293811 14 6 0 0.786385 -0.771758 1.479970 15 6 0 0.786126 0.770917 1.480404 16 1 0 1.375078 2.506634 0.280458 17 1 0 2.572438 1.224132 -1.497020 18 1 0 2.572788 -1.222700 -1.497745 19 1 0 1.375853 -2.506600 0.279010 20 1 0 -0.257460 -1.147818 1.556861 21 1 0 1.301186 1.133818 2.395209 22 1 0 -0.257841 1.146591 1.557481 23 1 0 1.301598 -1.135002 2.394553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.407111 0.000000 3 C 2.288878 1.457017 0.000000 4 C 1.344777 2.261715 2.288878 0.000000 5 H 1.068015 2.069288 3.259952 2.245174 0.000000 6 H 3.046621 2.084221 1.096543 3.046622 3.956726 7 H 2.944718 2.083467 1.098506 2.944717 3.842520 8 H 2.245174 3.323239 3.259951 1.068015 2.900221 9 O 2.261715 2.331535 1.457016 1.407111 3.323240 10 C 2.867581 3.238489 4.091762 3.469856 2.747727 11 C 3.011580 3.876383 4.650585 3.321914 2.792634 12 C 3.321916 4.293540 4.650707 3.011651 3.469463 13 C 3.469971 4.136120 4.092049 2.867633 3.972680 14 C 3.474731 3.607237 3.452753 3.162026 4.091080 15 C 3.162084 3.068277 3.452545 3.474556 3.501821 16 H 3.271823 3.438086 4.533030 4.176871 2.895603 17 H 3.527004 4.520126 5.459804 3.966206 3.001144 18 H 3.966167 5.112497 5.459969 3.527127 4.012853 19 H 4.177017 4.848903 4.533486 3.271930 4.787890 20 H 3.360328 3.264615 2.693197 2.864485 4.200245 21 H 4.234631 4.005147 4.356426 4.580634 4.486374 22 H 2.864539 2.303611 2.692797 3.360058 3.314737 23 H 4.580807 4.618729 4.356685 4.234594 5.167952 6 7 8 9 10 6 H 0.000000 7 H 1.862711 0.000000 8 H 3.956727 3.842519 0.000000 9 O 2.084221 2.083467 2.069288 0.000000 10 C 4.080984 5.098969 3.972617 4.135865 0.000000 11 C 4.834564 5.625143 3.469539 4.293489 1.342594 12 C 4.834720 5.625255 2.792696 3.876527 2.439425 13 C 4.081356 5.099226 2.747616 3.238672 2.838486 14 C 3.087305 4.529008 3.501589 3.068219 2.574510 15 C 3.087018 4.528828 4.090860 3.606900 1.499747 16 H 4.529386 5.446773 4.787842 4.848556 1.089188 17 H 5.756663 6.355980 4.013040 5.112477 2.130428 18 H 5.756876 6.356134 3.001317 4.520372 3.388809 19 H 4.529977 5.447196 2.895484 3.438438 3.926363 20 H 2.260180 3.699001 3.314432 2.303553 3.324488 21 H 3.796271 5.404069 5.167744 4.618372 2.124190 22 H 2.259603 3.698671 4.199937 3.264085 2.130613 23 H 3.796638 5.404309 4.486155 4.005140 3.309399 11 12 13 14 15 11 C 0.000000 12 C 1.461426 0.000000 13 C 2.439425 1.342594 0.000000 14 C 2.919370 2.503641 1.499747 0.000000 15 C 2.503641 2.919371 2.574511 1.542675 0.000000 16 H 2.129652 3.444109 3.926363 3.540232 2.190765 17 H 1.087115 2.181212 3.388809 4.004501 3.501624 18 H 2.181211 1.087115 2.130429 3.501624 4.004503 19 H 3.444109 2.129652 1.089187 2.190765 3.540232 20 H 3.727530 3.246741 2.130615 1.112180 2.185511 21 H 3.185337 3.669080 3.309422 2.175754 1.110789 22 H 3.246732 3.727510 3.324472 2.185516 1.112178 23 H 3.669050 3.185322 2.124190 1.110788 2.175754 16 17 18 19 20 16 H 0.000000 17 H 2.497581 0.000000 18 H 4.301680 2.446832 0.000000 19 H 5.013234 4.301681 2.497581 0.000000 20 H 4.201119 4.791727 4.164916 2.479294 0.000000 21 H 2.522350 4.095568 4.724959 4.211474 2.887572 22 H 2.479300 4.164909 4.791702 4.201100 2.294409 23 H 4.211450 4.724922 4.095559 2.522363 1.769902 21 22 23 21 H 0.000000 22 H 1.769892 0.000000 23 H 2.268820 2.887595 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7764474 0.9642779 0.9197613 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 374.3047716824 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_PM6_EXO_IRC.chk" B after Tr= 0.000326 0.000000 0.000209 Rot= 1.000000 0.000000 -0.000016 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.517653825964E-01 A.U. after 10 cycles NFock= 9 Conv=0.74D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.18D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.17D-04 Max=6.10D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.88D-05 Max=1.22D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.20D-05 Max=1.37D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.12D-06 Max=2.72D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.19D-07 Max=5.44D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 50 RMS=1.02D-07 Max=9.45D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.83D-08 Max=1.60D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.77D-09 Max=2.96D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003531046 -0.000006240 -0.002003242 2 8 -0.003179619 -0.000018338 -0.001393197 3 6 -0.001334442 -0.000000246 0.000139061 4 6 -0.003530907 0.000006289 -0.002003237 5 1 -0.000299516 -0.000001130 -0.000173928 6 1 0.000054860 0.000000000 -0.000029573 7 1 -0.000146733 -0.000000059 0.000178647 8 1 -0.000299489 0.000001144 -0.000173923 9 8 -0.003179451 0.000018022 -0.001393238 10 6 0.003989459 0.000113412 0.002001305 11 6 0.001066870 0.000036485 0.000300811 12 6 0.001066982 -0.000036366 0.000301018 13 6 0.003988687 -0.000113263 0.002001039 14 6 0.001954851 -0.000013945 0.000836245 15 6 0.001956824 0.000014160 0.000837130 16 1 0.000577043 -0.000012420 0.000312927 17 1 0.000036311 -0.000002199 -0.000008295 18 1 0.000036392 0.000002192 -0.000008225 19 1 0.000576964 0.000012423 0.000312911 20 1 0.000156723 0.000029948 -0.000173684 21 1 -0.000058626 0.000007011 0.000156444 22 1 0.000156943 -0.000029582 -0.000173391 23 1 -0.000059079 -0.000007296 0.000156396 ------------------------------------------------------------------- Cartesian Forces: Max 0.003989459 RMS 0.001271565 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 = 0.000000144 at pt 34 Maximum DWI gradient std dev = 0.004234396 at pt 71 Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 5.41109 # 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 -0.910601 0.672542 -1.201115 2 8 0 -1.763993 1.165704 -0.196957 3 6 0 -2.404876 -0.000189 0.397124 4 6 0 -0.910501 -0.672169 -1.201336 5 1 0 -0.422959 1.450329 -1.746933 6 1 0 -2.200506 -0.000348 1.474497 7 1 0 -3.464025 -0.000221 0.105787 8 1 0 -0.422740 -1.449702 -1.747409 9 8 0 -1.763815 -1.165789 -0.197338 10 6 0 1.450532 1.419609 0.301727 11 6 0 2.071306 0.731154 -0.669233 12 6 0 2.071523 -0.730357 -0.669660 13 6 0 1.450970 -1.419564 0.300906 14 6 0 0.793649 -0.771746 1.482978 15 6 0 0.793396 0.770905 1.483415 16 1 0 1.399062 2.507546 0.293425 17 1 0 2.574427 1.224077 -1.497340 18 1 0 2.574781 -1.222645 -1.498062 19 1 0 1.399834 -2.507512 0.291976 20 1 0 -0.251475 -1.146827 1.549976 21 1 0 1.299803 1.134385 2.402582 22 1 0 -0.251846 1.145614 1.550608 23 1 0 1.300196 -1.135581 2.401927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.407060 0.000000 3 C 2.289059 1.457042 0.000000 4 C 1.344711 2.261637 2.289059 0.000000 5 H 1.068019 2.069253 3.260211 2.245076 0.000000 6 H 3.045576 2.084222 1.096585 3.045577 3.954965 7 H 2.946281 2.083542 1.098487 2.946280 3.845094 8 H 2.245076 3.323132 3.260210 1.068019 2.900031 9 O 2.261637 2.331493 1.457041 1.407060 3.323133 10 C 2.896825 3.262870 4.109635 3.494167 2.776314 11 C 3.029539 3.888623 4.659204 3.338206 2.810695 12 C 3.338209 4.304611 4.659327 3.029609 3.484013 13 C 3.494280 4.155413 4.109918 2.896873 3.992685 14 C 3.492104 3.621799 3.464815 3.181129 4.104884 15 C 3.181192 3.085410 3.464615 3.491936 3.517994 16 H 3.306877 3.470725 4.557350 4.204638 2.932667 17 H 3.540814 4.529491 5.466378 3.978453 3.016258 18 H 3.978417 5.120746 5.466545 3.540940 4.024074 19 H 4.204780 4.872512 4.557801 3.306979 4.810845 20 H 3.363488 3.269141 2.698329 2.868681 4.200504 21 H 4.252743 4.018138 4.362770 4.597532 4.504021 22 H 2.868752 2.311055 2.697949 3.363236 3.316008 23 H 4.597700 4.630266 4.363016 4.252697 5.183554 6 7 8 9 10 6 H 0.000000 7 H 1.862752 0.000000 8 H 3.954966 3.845093 0.000000 9 O 2.084223 2.083542 2.069253 0.000000 10 C 4.089224 5.119295 3.992625 4.155162 0.000000 11 C 4.835189 5.636972 3.484088 4.304559 1.342420 12 C 4.835345 5.637083 2.810757 3.888767 2.439585 13 C 4.089592 5.119548 2.776201 3.263049 2.839172 14 C 3.091940 4.540891 3.517758 3.085345 2.574662 15 C 3.091661 4.540719 4.104669 3.621470 1.499677 16 H 4.543276 5.474826 4.810799 4.872169 1.089186 17 H 5.755955 6.366461 4.024257 5.120724 2.130261 18 H 5.756169 6.366618 3.016432 4.529738 3.388906 19 H 4.543862 5.475244 2.932547 3.471070 3.927460 20 H 2.262484 3.704168 3.315691 2.310982 3.322882 21 H 3.794882 5.408942 5.183347 4.629918 2.125480 22 H 2.261924 3.703855 4.200213 3.268631 2.129054 23 H 3.795233 5.409168 4.503795 4.018116 3.310957 11 12 13 14 15 11 C 0.000000 12 C 1.461511 0.000000 13 C 2.439585 1.342420 0.000000 14 C 2.919439 2.503702 1.499677 0.000000 15 C 2.503702 2.919440 2.574662 1.542652 0.000000 16 H 2.129364 3.444380 3.927460 3.540525 2.190623 17 H 1.087137 2.181233 3.388906 4.004594 3.501762 18 H 2.181233 1.087137 2.130262 3.501762 4.004595 19 H 3.444380 2.129363 1.089186 2.190623 3.540525 20 H 3.721157 3.239838 2.129056 1.112411 2.184922 21 H 3.192782 3.675797 3.310974 2.176051 1.110601 22 H 3.239831 3.721143 3.322871 2.184926 1.112409 23 H 3.675776 3.192773 2.125480 1.110600 2.176051 16 17 18 19 20 16 H 0.000000 17 H 2.497122 0.000000 18 H 4.301868 2.446723 0.000000 19 H 5.015058 4.301869 2.497121 0.000000 20 H 4.202099 4.784668 4.157404 2.482106 0.000000 21 H 2.518724 4.103914 4.732461 4.210472 2.887443 22 H 2.482109 4.157399 4.784649 4.202087 2.292441 23 H 4.210455 4.732434 4.103908 2.518733 1.770206 21 22 23 21 H 0.000000 22 H 1.770198 0.000000 23 H 2.269966 2.887460 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7728094 0.9560082 0.9131035 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 373.7757549191 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_PM6_EXO_IRC.chk" B after Tr= 0.000356 0.000000 0.000216 Rot= 1.000000 0.000000 -0.000024 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.525342795037E-01 A.U. after 10 cycles NFock= 9 Conv=0.63D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.19D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.15D-04 Max=6.07D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.83D-05 Max=1.20D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.18D-05 Max=1.32D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.07D-06 Max=2.64D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.05D-07 Max=5.30D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=1.00D-07 Max=9.29D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.80D-08 Max=1.60D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.74D-09 Max=2.91D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003106958 -0.000004360 -0.001683111 2 8 -0.003021930 -0.000008209 -0.001327892 3 6 -0.001262136 -0.000000227 0.000103570 4 6 -0.003106847 0.000004378 -0.001683119 5 1 -0.000266089 -0.000001010 -0.000148785 6 1 0.000050388 -0.000000001 -0.000033433 7 1 -0.000134990 -0.000000052 0.000166173 8 1 -0.000266069 0.000001021 -0.000148785 9 8 -0.003021803 0.000007923 -0.001327972 10 6 0.003473769 0.000074174 0.001695597 11 6 0.001087848 0.000029560 0.000328682 12 6 0.001087951 -0.000029472 0.000328863 13 6 0.003473068 -0.000074035 0.001695395 14 6 0.001844674 -0.000012342 0.000760837 15 6 0.001846425 0.000012572 0.000761641 16 1 0.000488452 -0.000015835 0.000259244 17 1 0.000047030 -0.000001765 0.000000112 18 1 0.000047101 0.000001757 0.000000172 19 1 0.000488381 0.000015839 0.000259237 20 1 0.000151415 0.000025860 -0.000133823 21 1 -0.000025438 0.000006065 0.000130501 22 1 0.000151603 -0.000025539 -0.000133555 23 1 -0.000025844 -0.000006300 0.000130452 ------------------------------------------------------------------- Cartesian Forces: Max 0.003473769 RMS 0.001140695 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 = 0.000000131 at pt 34 Maximum DWI gradient std dev = 0.004113235 at pt 71 Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 5.66876 # 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 -0.923094 0.672515 -1.207740 2 8 0 -1.773431 1.165707 -0.201106 3 6 0 -2.410137 -0.000190 0.397497 4 6 0 -0.922993 -0.672141 -1.207961 5 1 0 -0.435569 1.450236 -1.753770 6 1 0 -2.197989 -0.000348 1.473415 7 1 0 -3.471321 -0.000223 0.113765 8 1 0 -0.435349 -1.449609 -1.754245 9 8 0 -1.773253 -1.165793 -0.201487 10 6 0 1.464367 1.419858 0.308462 11 6 0 2.076072 0.731188 -0.667881 12 6 0 2.076289 -0.730390 -0.668308 13 6 0 1.464801 -1.419812 0.307641 14 6 0 0.801326 -0.771737 1.486043 15 6 0 0.801080 0.770897 1.486483 16 1 0 1.421809 2.508201 0.305446 17 1 0 2.577180 1.224029 -1.497282 18 1 0 2.577537 -1.222598 -1.498001 19 1 0 1.422578 -2.508167 0.303995 20 1 0 -0.244899 -1.145860 1.544074 21 1 0 1.299680 1.134919 2.409489 22 1 0 -0.245259 1.144661 1.544719 23 1 0 1.300054 -1.136128 2.408832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.406991 0.000000 3 C 2.289239 1.457064 0.000000 4 C 1.344657 2.261568 2.289239 0.000000 5 H 1.068025 2.069202 3.260460 2.244988 0.000000 6 H 3.044124 2.084215 1.096633 3.044125 3.952852 7 H 2.948290 2.083595 1.098460 2.948289 3.848026 8 H 2.244989 3.323038 3.260460 1.068025 2.899845 9 O 2.261569 2.331500 1.457063 1.406992 3.323039 10 C 2.925296 3.287489 4.127498 3.517881 2.804189 11 C 3.047931 3.901968 4.668620 3.354908 2.829226 12 C 3.354911 4.316690 4.668742 3.048001 3.498969 13 C 3.517990 4.174911 4.127778 2.925341 4.012230 14 C 3.509409 3.637242 3.477601 3.200133 4.118671 15 C 3.200202 3.103537 3.477410 3.509248 3.534125 16 H 3.340366 3.502634 4.580863 4.231203 2.968082 17 H 3.555267 4.539966 5.473777 3.991288 3.032097 18 H 3.991256 5.129996 5.473946 3.555395 4.035872 19 H 4.231342 4.895605 4.581309 3.340464 4.832810 20 H 3.367330 3.274966 2.704709 2.873659 4.201409 21 H 4.270701 4.032389 4.370277 4.614291 4.521419 22 H 2.873745 2.320271 2.704348 3.367097 3.318075 23 H 4.614453 4.642902 4.370508 4.270646 5.198934 6 7 8 9 10 6 H 0.000000 7 H 1.862799 0.000000 8 H 3.952853 3.848026 0.000000 9 O 2.084216 2.083595 2.069202 0.000000 10 C 4.097188 5.139606 4.012172 4.174664 0.000000 11 C 4.836103 5.649734 3.499042 4.316638 1.342273 12 C 4.836258 5.649846 2.829287 3.902112 2.439692 13 C 4.097553 5.139856 2.804074 3.287664 2.839670 14 C 3.096949 4.553448 3.533885 3.103465 2.574763 15 C 3.096677 4.553284 4.118462 3.636923 1.499611 16 H 4.556305 5.501968 4.832766 4.895267 1.089180 17 H 5.755552 6.377980 4.036051 5.129972 2.130121 18 H 5.755767 6.378140 3.032273 4.540215 3.388957 19 H 4.556885 5.502382 2.967961 3.502973 3.928249 20 H 2.265337 3.710534 3.317747 2.320182 3.321330 21 H 3.794569 5.414919 5.198730 4.642563 2.126646 22 H 2.264793 3.710238 4.201135 3.274477 2.127647 23 H 3.794906 5.415130 4.521185 4.032352 3.312343 11 12 13 14 15 11 C 0.000000 12 C 1.461578 0.000000 13 C 2.439692 1.342273 0.000000 14 C 2.919443 2.503691 1.499611 0.000000 15 C 2.503691 2.919443 2.574763 1.542634 0.000000 16 H 2.129132 3.444563 3.928250 3.540735 2.190521 17 H 1.087156 2.181249 3.388957 4.004618 3.501816 18 H 2.181248 1.087156 2.130121 3.501817 4.004618 19 H 3.444563 2.129131 1.089179 2.190521 3.540734 20 H 3.715233 3.233445 2.127649 1.112620 2.184341 21 H 3.199373 3.681757 3.312353 2.176338 1.110429 22 H 3.233440 3.715224 3.321324 2.184345 1.112617 23 H 3.681744 3.199368 2.126646 1.110429 2.176338 16 17 18 19 20 16 H 0.000000 17 H 2.496760 0.000000 18 H 4.301975 2.446627 0.000000 19 H 5.016368 4.301975 2.496759 0.000000 20 H 4.202889 4.778112 4.150452 2.484785 0.000000 21 H 2.515515 4.111302 4.739123 4.209547 2.887321 22 H 2.484785 4.150450 4.778100 4.202883 2.290521 23 H 4.209536 4.739106 4.111300 2.515521 1.770532 21 22 23 21 H 0.000000 22 H 1.770525 0.000000 23 H 2.271047 2.887331 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7694840 0.9476286 0.9062576 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 373.2409880372 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_PM6_EXO_IRC.chk" B after Tr= 0.000384 0.000000 0.000224 Rot= 1.000000 0.000000 -0.000030 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.532176123183E-01 A.U. after 10 cycles NFock= 9 Conv=0.67D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.19D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.14D-04 Max=6.04D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.78D-05 Max=1.19D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.17D-05 Max=1.28D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.03D-06 Max=2.56D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.92D-07 Max=5.18D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=9.82D-08 Max=9.13D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.78D-08 Max=1.59D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.70D-09 Max=2.87D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002729528 -0.000002978 -0.001405923 2 8 -0.002849117 -0.000001521 -0.001244376 3 6 -0.001194659 -0.000000210 0.000071177 4 6 -0.002729459 0.000002973 -0.001405968 5 1 -0.000234959 -0.000000860 -0.000125691 6 1 0.000043580 -0.000000002 -0.000036368 7 1 -0.000123515 -0.000000046 0.000151989 8 1 -0.000234942 0.000000868 -0.000125693 9 8 -0.002849029 0.000001257 -0.001244476 10 6 0.003009603 0.000047330 0.001423190 11 6 0.001104246 0.000023261 0.000347585 12 6 0.001104334 -0.000023197 0.000347738 13 6 0.003008975 -0.000047199 0.001423043 14 6 0.001725105 -0.000010602 0.000684046 15 6 0.001726645 0.000010841 0.000684768 16 1 0.000409416 -0.000016387 0.000211827 17 1 0.000056843 -0.000001439 0.000007188 18 1 0.000056905 0.000001431 0.000007240 19 1 0.000409351 0.000016392 0.000211828 20 1 0.000143787 0.000021972 -0.000099961 21 1 0.000001417 0.000005179 0.000108303 22 1 0.000143948 -0.000021691 -0.000099720 23 1 0.000001056 -0.000005371 0.000108254 ------------------------------------------------------------------- Cartesian Forces: Max 0.003009603 RMS 0.001021945 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 = 0.000000119 at pt 45 Maximum DWI gradient std dev = 0.003916621 at pt 47 Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 5.92643 # 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 -0.935449 0.672493 -1.213952 2 8 0 -1.783410 1.165730 -0.205453 3 6 0 -2.415747 -0.000191 0.397766 4 6 0 -0.935347 -0.672119 -1.214174 5 1 0 -0.448072 1.450147 -1.760225 6 1 0 -2.195587 -0.000348 1.472126 7 1 0 -3.478964 -0.000226 0.121885 8 1 0 -0.447852 -1.449520 -1.760701 9 8 0 -1.783232 -1.165816 -0.205834 10 6 0 1.477838 1.420034 0.314798 11 6 0 2.081489 0.731214 -0.666270 12 6 0 2.081707 -0.730416 -0.666695 13 6 0 1.478270 -1.419988 0.313976 14 6 0 0.809373 -0.771730 1.489131 15 6 0 0.809135 0.770892 1.489575 16 1 0 1.443202 2.508651 0.316444 17 1 0 2.580798 1.223986 -1.496819 18 1 0 2.581158 -1.222555 -1.497535 19 1 0 1.443968 -2.508616 0.314992 20 1 0 -0.237792 -1.144925 1.539164 21 1 0 1.300806 1.135414 2.415910 22 1 0 -0.238140 1.143741 1.539822 23 1 0 1.301162 -1.136634 2.415253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.406908 0.000000 3 C 2.289415 1.457084 0.000000 4 C 1.344612 2.261508 2.289415 0.000000 5 H 1.068034 2.069139 3.260698 2.244910 0.000000 6 H 3.042315 2.084202 1.096686 3.042316 3.950422 7 H 2.950675 2.083628 1.098427 2.950674 3.851263 8 H 2.244911 3.322957 3.260697 1.068034 2.899667 9 O 2.261508 2.331546 1.457083 1.406909 3.322957 10 C 2.952939 3.312261 4.145350 3.540950 2.831212 11 C 3.066808 3.916452 4.678915 3.372068 2.848207 12 C 3.372072 4.329808 4.679037 3.066878 3.514320 13 C 3.541056 4.194556 4.145626 2.952981 4.031226 14 C 3.526591 3.653476 3.491096 3.218979 4.132339 15 C 3.219054 3.122548 3.490913 3.526437 3.550093 16 H 3.372176 3.533672 4.603519 4.256476 3.001650 17 H 3.570455 4.551629 5.482109 4.004794 3.048702 18 H 4.004765 5.140314 5.482280 3.570585 4.048280 19 H 4.256613 4.918094 4.603960 3.372271 4.853674 20 H 3.371851 3.282034 2.712323 2.879409 4.202926 21 H 4.288476 4.047820 4.378957 4.630881 4.538473 22 H 2.879511 2.331164 2.711981 3.371637 3.320884 23 H 4.631036 4.656561 4.379174 4.288412 5.214007 6 7 8 9 10 6 H 0.000000 7 H 1.862849 0.000000 8 H 3.950424 3.851262 0.000000 9 O 2.084203 2.083628 2.069140 0.000000 10 C 4.104990 5.159869 4.031169 4.194313 0.000000 11 C 4.837488 5.663464 3.514391 4.329756 1.342148 12 C 4.837643 5.663576 2.848267 3.916595 2.439759 13 C 4.105352 5.160116 2.831096 3.312431 2.840022 14 C 3.102435 4.566664 3.549848 3.122469 2.574827 15 C 3.102171 4.566507 4.132135 3.653165 1.499550 16 H 4.568530 5.528113 4.853631 4.917760 1.089169 17 H 5.755648 6.390588 4.048455 5.140287 2.130003 18 H 5.755863 6.390750 3.048880 4.551879 3.388974 19 H 4.569106 5.528524 3.001528 3.534005 3.928797 20 H 2.268813 3.718093 3.320544 2.331060 3.319860 21 H 3.795450 5.422032 5.213805 4.656231 2.127679 22 H 2.268285 3.717814 4.202670 3.281566 2.126406 23 H 3.795772 5.422228 4.538231 4.047769 3.313559 11 12 13 14 15 11 C 0.000000 12 C 1.461630 0.000000 13 C 2.439759 1.342148 0.000000 14 C 2.919395 2.503622 1.499550 0.000000 15 C 2.503622 2.919395 2.574826 1.542622 0.000000 16 H 2.128948 3.444678 3.928797 3.540881 2.190453 17 H 1.087174 2.181258 3.388974 4.004588 3.501805 18 H 2.181257 1.087174 2.130003 3.501805 4.004588 19 H 3.444678 2.128947 1.089169 2.190453 3.540880 20 H 3.709837 3.227647 2.126408 1.112804 2.183774 21 H 3.205101 3.686947 3.313563 2.176608 1.110276 22 H 3.227646 3.709834 3.319860 2.183777 1.112801 23 H 3.686942 3.205100 2.127680 1.110276 2.176608 16 17 18 19 20 16 H 0.000000 17 H 2.496480 0.000000 18 H 4.302018 2.446541 0.000000 19 H 5.017268 4.302018 2.496480 0.000000 20 H 4.203499 4.772146 4.144158 2.487281 0.000000 21 H 2.512731 4.117727 4.744931 4.208718 2.887198 22 H 2.487277 4.144158 4.772141 4.203500 2.288666 23 H 4.208714 4.744924 4.117728 2.512733 1.770869 21 22 23 21 H 0.000000 22 H 1.770863 0.000000 23 H 2.272047 2.887202 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7664818 0.9391578 0.8992336 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 372.7012380409 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_PM6_EXO_IRC.chk" B after Tr= 0.000410 0.000000 0.000230 Rot= 1.000000 0.000000 -0.000035 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.538242713313E-01 A.U. after 10 cycles NFock= 9 Conv=0.57D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.19D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.12D-04 Max=6.00D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.73D-05 Max=1.18D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.16D-05 Max=1.24D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.99D-06 Max=2.49D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.80D-07 Max=5.05D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=9.62D-08 Max=8.95D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.75D-08 Max=1.58D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.67D-09 Max=2.83D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002394279 -0.000001959 -0.001166406 2 8 -0.002664703 0.000002385 -0.001147156 3 6 -0.001131935 -0.000000190 0.000041436 4 6 -0.002394233 0.000001935 -0.001166453 5 1 -0.000206364 -0.000000699 -0.000104830 6 1 0.000034909 -0.000000002 -0.000038269 7 1 -0.000112616 -0.000000043 0.000136432 8 1 -0.000206353 0.000000704 -0.000104835 9 8 -0.002664644 -0.000002630 -0.001147284 10 6 0.002596105 0.000029645 0.001183346 11 6 0.001113595 0.000017562 0.000357357 12 6 0.001113664 -0.000017516 0.000357486 13 6 0.002595558 -0.000029521 0.001183242 14 6 0.001597979 -0.000008793 0.000606559 15 6 0.001599337 0.000009037 0.000607202 16 1 0.000340068 -0.000015008 0.000170704 17 1 0.000065485 -0.000001167 0.000012952 18 1 0.000065541 0.000001158 0.000012997 19 1 0.000340010 0.000015014 0.000170709 20 1 0.000134430 0.000018335 -0.000072056 21 1 0.000022099 0.000004350 0.000089374 22 1 0.000134569 -0.000018093 -0.000071837 23 1 0.000021778 -0.000004507 0.000089329 ------------------------------------------------------------------- Cartesian Forces: Max 0.002664703 RMS 0.000914219 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000109 at pt 45 Maximum DWI gradient std dev = 0.003670635 at pt 47 Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 6.18409 # 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 -0.947658 0.672475 -1.219738 2 8 0 -1.793885 1.165767 -0.209939 3 6 0 -2.421741 -0.000192 0.397912 4 6 0 -0.947557 -0.672101 -1.219960 5 1 0 -0.460419 1.450064 -1.766245 6 1 0 -2.193474 -0.000349 1.470634 7 1 0 -3.486951 -0.000229 0.129992 8 1 0 -0.460198 -1.449437 -1.766721 9 8 0 -1.793707 -1.165854 -0.210321 10 6 0 1.490919 1.420156 0.320705 11 6 0 2.087606 0.731234 -0.664398 12 6 0 2.087824 -0.730436 -0.664823 13 6 0 1.491348 -1.420110 0.319882 14 6 0 0.817734 -0.771727 1.492198 15 6 0 0.817503 0.770890 1.492646 16 1 0 1.463171 2.508945 0.326374 17 1 0 2.585371 1.223946 -1.495932 18 1 0 2.585734 -1.222515 -1.496645 19 1 0 1.463934 -2.508910 0.324922 20 1 0 -0.230227 -1.144033 1.535212 21 1 0 1.303124 1.135861 2.421832 22 1 0 -0.230566 1.142862 1.535884 23 1 0 1.303461 -1.137091 2.421174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.406816 0.000000 3 C 2.289583 1.457101 0.000000 4 C 1.344576 2.261454 2.289583 0.000000 5 H 1.068043 2.069068 3.260920 2.244842 0.000000 6 H 3.040206 2.084184 1.096740 3.040207 3.947729 7 H 2.953356 2.083644 1.098387 2.953356 3.854732 8 H 2.244842 3.322887 3.260919 1.068043 2.899501 9 O 2.261454 2.331621 1.457101 1.406817 3.322888 10 C 2.979707 3.337100 4.163203 3.563335 2.857267 11 C 3.086209 3.932089 4.690170 3.389721 2.867615 12 C 3.389726 4.343981 4.690292 3.086279 3.530050 13 C 3.563438 4.214288 4.163475 2.979746 4.049595 14 C 3.543576 3.670382 3.505271 3.237589 4.145779 15 C 3.237670 3.142303 3.505097 3.543429 3.565772 16 H 3.402232 3.563730 4.625302 4.280399 3.033229 17 H 3.586461 4.564542 5.491478 4.019047 3.066111 18 H 4.019021 5.151754 5.491650 3.586594 4.061332 19 H 4.280533 4.939910 4.625739 3.402324 4.873355 20 H 3.377005 3.290251 2.721131 2.885872 4.204991 21 H 4.306017 4.064305 4.388790 4.647251 4.555084 22 H 2.885990 2.343585 2.720809 3.376810 3.324344 23 H 4.647398 4.671131 4.388993 4.305944 5.228682 6 7 8 9 10 6 H 0.000000 7 H 1.862902 0.000000 8 H 3.947730 3.854732 0.000000 9 O 2.084185 2.083644 2.069069 0.000000 10 C 4.112776 5.180064 4.049540 4.214049 0.000000 11 C 4.839548 5.678185 3.530120 4.343929 1.342042 12 C 4.839703 5.678297 2.867675 3.932231 2.439797 13 C 4.113134 5.180308 2.857150 3.337266 2.840266 14 C 3.108515 4.580517 3.565524 3.142218 2.574864 15 C 3.108259 4.580368 4.145581 3.670080 1.499494 16 H 4.580059 5.553218 4.873313 4.939579 1.089157 17 H 5.756455 6.404322 4.061502 5.151725 2.129904 18 H 5.756672 6.404486 3.066291 4.564794 3.388967 19 H 4.580630 5.553624 3.033107 3.564057 3.929161 20 H 2.272999 3.726820 3.323992 2.343466 3.318500 21 H 3.797624 5.430290 5.228484 4.670811 2.128574 22 H 2.272487 3.726558 4.204752 3.289804 2.125338 23 H 3.797929 5.430472 4.554835 4.064239 3.314608 11 12 13 14 15 11 C 0.000000 12 C 1.461670 0.000000 13 C 2.439797 1.342042 0.000000 14 C 2.919311 2.503513 1.499494 0.000000 15 C 2.503513 2.919310 2.574864 1.542617 0.000000 16 H 2.128804 3.444743 3.929161 3.540980 2.190414 17 H 1.087191 2.181262 3.388967 4.004519 3.501745 18 H 2.181262 1.087191 2.129904 3.501745 4.004518 19 H 3.444743 2.128803 1.089157 2.190414 3.540980 20 H 3.705032 3.222512 2.125340 1.112962 2.183227 21 H 3.209977 3.691376 3.314605 2.176858 1.110144 22 H 3.222514 3.705035 3.318504 2.183229 1.112960 23 H 3.691379 3.209981 2.128575 1.110143 2.176858 16 17 18 19 20 16 H 0.000000 17 H 2.496268 0.000000 18 H 4.302016 2.446462 0.000000 19 H 5.017855 4.302016 2.496267 0.000000 20 H 4.203943 4.766839 4.138594 2.489553 0.000000 21 H 2.510363 4.123202 4.749894 4.207997 2.887070 22 H 2.489547 4.138597 4.766842 4.203949 2.286894 23 H 4.208001 4.749896 4.123206 2.510361 1.771208 21 22 23 21 H 0.000000 22 H 1.771202 0.000000 23 H 2.272951 2.887067 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7638151 0.9306177 0.8920459 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 372.1575794085 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_PM6_EXO_IRC.chk" B after Tr= 0.000433 0.000000 0.000233 Rot= 1.000000 0.000000 -0.000039 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.543624115359E-01 A.U. after 10 cycles NFock= 9 Conv=0.59D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.19D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.11D-04 Max=5.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.69D-05 Max=1.16D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.15D-05 Max=1.21D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.95D-06 Max=2.43D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.69D-07 Max=4.94D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 47 RMS=9.42D-08 Max=8.78D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.72D-08 Max=1.58D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.64D-09 Max=2.80D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002096910 -0.000001194 -0.000959755 2 8 -0.002472614 0.000004204 -0.001040784 3 6 -0.001073806 -0.000000175 0.000014087 4 6 -0.002096878 0.000001156 -0.000959811 5 1 -0.000180391 -0.000000542 -0.000086238 6 1 0.000024889 -0.000000004 -0.000039048 7 1 -0.000102584 -0.000000036 0.000119901 8 1 -0.000180386 0.000000546 -0.000086248 9 8 -0.002472577 -0.000004431 -0.001040916 10 6 0.002232007 0.000018508 0.000974838 11 6 0.001113874 0.000012524 0.000358483 12 6 0.001113934 -0.000012488 0.000358600 13 6 0.002231533 -0.000018391 0.000974769 14 6 0.001465590 -0.000007032 0.000529197 15 6 0.001466783 0.000007273 0.000529769 16 1 0.000280294 -0.000012539 0.000135699 17 1 0.000072699 -0.000000931 0.000017446 18 1 0.000072747 0.000000923 0.000017485 19 1 0.000280245 0.000012547 0.000135706 20 1 0.000123930 0.000015007 -0.000049931 21 1 0.000036928 0.000003584 0.000073264 22 1 0.000124050 -0.000014796 -0.000049733 23 1 0.000036643 -0.000003712 0.000073222 ------------------------------------------------------------------- Cartesian Forces: Max 0.002472614 RMS 0.000816566 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000100 at pt 45 Maximum DWI gradient std dev = 0.003411879 at pt 47 Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 6.44176 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.959713 0.672461 -1.225082 2 8 0 -1.804804 1.165813 -0.214499 3 6 0 -2.428158 -0.000193 0.397914 4 6 0 -0.959611 -0.672087 -1.225304 5 1 0 -0.472564 1.449988 -1.771777 6 1 0 -2.191848 -0.000349 1.468948 7 1 0 -3.495283 -0.000231 0.137912 8 1 0 -0.472343 -1.449360 -1.772254 9 8 0 -1.804626 -1.165901 -0.214881 10 6 0 1.503598 1.420240 0.326159 11 6 0 2.094460 0.731249 -0.662278 12 6 0 2.094679 -0.730450 -0.662702 13 6 0 1.504024 -1.420193 0.325336 14 6 0 0.826339 -0.771725 1.495194 15 6 0 0.826114 0.770890 1.495644 16 1 0 1.481698 2.509126 0.335221 17 1 0 2.590977 1.223910 -1.494609 18 1 0 2.591344 -1.222480 -1.495319 19 1 0 1.482458 -2.509090 0.333769 20 1 0 -0.222293 -1.143190 1.532139 21 1 0 1.306529 1.136255 2.427246 22 1 0 -0.222621 1.142033 1.532824 23 1 0 1.306848 -1.137494 2.426588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.406717 0.000000 3 C 2.289740 1.457116 0.000000 4 C 1.344548 2.261406 2.289740 0.000000 5 H 1.068053 2.068993 3.261124 2.244783 0.000000 6 H 3.037866 2.084162 1.096794 3.037867 3.944834 7 H 2.956245 2.083644 1.098343 2.956245 3.858352 8 H 2.244783 3.322828 3.261123 1.068053 2.899349 9 O 2.261406 2.331714 1.457116 1.406718 3.322828 10 C 3.005566 3.361929 4.181086 3.585007 2.882263 11 C 3.106152 3.948875 4.702455 3.407888 2.887419 12 C 3.407894 4.359205 4.702577 3.106222 3.546138 13 C 3.585107 4.234051 4.181354 3.005603 4.067275 14 C 3.560275 3.687820 3.520090 3.255865 4.158877 15 C 3.255952 3.162639 3.519924 3.560135 3.581031 16 H 3.430507 3.592740 4.646244 4.302947 3.062737 17 H 3.603352 4.578750 5.501980 4.034106 3.084351 18 H 4.034083 5.164354 5.502155 3.603487 4.075052 19 H 4.303078 4.961008 4.646676 3.430597 4.891803 20 H 3.382698 3.299482 2.731071 2.892935 4.207502 21 H 4.323247 4.081677 4.399726 4.663327 4.571149 22 H 2.893070 2.357330 2.730768 3.382523 3.328318 23 H 4.663468 4.686463 4.399914 4.323165 5.242866 6 7 8 9 10 6 H 0.000000 7 H 1.862955 0.000000 8 H 3.944835 3.858352 0.000000 9 O 2.084163 2.083644 2.068994 0.000000 10 C 4.120723 5.200191 4.067222 4.233816 0.000000 11 C 4.842499 5.693909 3.546207 4.359153 1.341952 12 C 4.842654 5.694022 2.887480 3.949017 2.439814 13 C 4.121077 5.200432 2.882146 3.362092 2.840433 14 C 3.115311 4.594980 3.580779 3.162548 2.574885 15 C 3.115063 4.594839 4.158686 3.687527 1.499445 16 H 4.591051 5.577289 4.891763 4.960682 1.089144 17 H 5.758203 6.419207 4.075217 5.164322 2.129821 18 H 5.758420 6.419374 3.084533 4.579003 3.388944 19 H 4.591616 5.577692 3.062615 3.593062 3.929395 20 H 2.277988 3.736669 3.327954 2.357196 3.317267 21 H 3.801164 5.439674 5.242671 4.686155 2.129331 22 H 2.277492 3.736424 4.207282 3.299056 2.124446 23 H 3.801453 5.439841 4.570892 4.081597 3.315496 11 12 13 14 15 11 C 0.000000 12 C 1.461699 0.000000 13 C 2.439815 1.341952 0.000000 14 C 2.919203 2.503378 1.499445 0.000000 15 C 2.503378 2.919202 2.574884 1.542615 0.000000 16 H 2.128692 3.444772 3.929395 3.541047 2.190396 17 H 1.087207 2.181263 3.388945 4.004426 3.501654 18 H 2.181262 1.087207 2.129821 3.501655 4.004425 19 H 3.444772 2.128691 1.089144 2.190396 3.541047 20 H 3.700856 3.218080 2.124447 1.113095 2.182703 21 H 3.214036 3.695071 3.315487 2.177083 1.110032 22 H 3.218087 3.700866 3.317278 2.182705 1.113092 23 H 3.695081 3.214043 2.129333 1.110032 2.177083 16 17 18 19 20 16 H 0.000000 17 H 2.496108 0.000000 18 H 4.301985 2.446390 0.000000 19 H 5.018217 4.301985 2.496108 0.000000 20 H 4.204238 4.762232 4.133804 2.491576 0.000000 21 H 2.508392 4.127764 4.754040 4.207391 2.886933 22 H 2.491566 4.133811 4.762244 4.204251 2.285223 23 H 4.207401 4.754051 4.127772 2.508387 1.771537 21 22 23 21 H 0.000000 22 H 1.771532 0.000000 23 H 2.273749 2.886924 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7614987 0.9220328 0.8847121 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 371.6113633332 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_PM6_EXO_IRC.chk" B after Tr= 0.000452 0.000000 0.000234 Rot= 1.000000 0.000000 -0.000041 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.548394597565E-01 A.U. after 10 cycles NFock= 9 Conv=0.57D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.10D-04 Max=5.92D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.65D-05 Max=1.15D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.14D-05 Max=1.18D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.92D-06 Max=2.37D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.59D-07 Max=4.83D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.23D-08 Max=8.61D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.70D-08 Max=1.57D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.61D-09 Max=2.76D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001833413 -0.000000615 -0.000781715 2 8 -0.002276938 0.000004592 -0.000929586 3 6 -0.001020028 -0.000000159 -0.000010985 4 6 -0.001833395 0.000000564 -0.000781773 5 1 -0.000157001 -0.000000398 -0.000069846 6 1 0.000014064 -0.000000004 -0.000038665 7 1 -0.000093653 -0.000000032 0.000102846 8 1 -0.000156997 0.000000400 -0.000069855 9 8 -0.002276920 -0.000004806 -0.000929725 10 6 0.001915323 0.000011854 0.000795941 11 6 0.001103797 0.000008272 0.000351927 12 6 0.001103851 -0.000008243 0.000352034 13 6 0.001914917 -0.000011742 0.000795900 14 6 0.001330494 -0.000005439 0.000452861 15 6 0.001331544 0.000005676 0.000453369 16 1 0.000229743 -0.000009682 0.000106481 17 1 0.000078292 -0.000000724 0.000020746 18 1 0.000078334 0.000000716 0.000020781 19 1 0.000229702 0.000009690 0.000106491 20 1 0.000112817 0.000012045 -0.000033246 21 1 0.000046400 0.000002880 0.000059560 22 1 0.000112921 -0.000011863 -0.000033067 23 1 0.000046147 -0.000002985 0.000059523 ------------------------------------------------------------------- Cartesian Forces: Max 0.002276938 RMS 0.000728163 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 = 0.000000092 at pt 45 Maximum DWI gradient std dev = 0.003175695 at pt 47 Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 6.69943 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.971600 0.672449 -1.229964 2 8 0 -1.816108 1.165864 -0.219064 3 6 0 -2.435041 -0.000194 0.397750 4 6 0 -0.971498 -0.672076 -1.230187 5 1 0 -0.484468 1.449920 -1.776775 6 1 0 -2.190920 -0.000350 1.467084 7 1 0 -3.503966 -0.000234 0.145454 8 1 0 -0.484246 -1.449292 -1.777253 9 8 0 -1.815930 -1.165953 -0.219447 10 6 0 1.515881 1.420298 0.331152 11 6 0 2.102072 0.731260 -0.659926 12 6 0 2.102291 -0.730461 -0.660349 13 6 0 1.516305 -1.420250 0.330329 14 6 0 0.835109 -0.771725 1.498058 15 6 0 0.834891 0.770892 1.498512 16 1 0 1.498826 2.509231 0.343005 17 1 0 2.597672 1.223877 -1.492850 18 1 0 2.598041 -1.222447 -1.493557 19 1 0 1.499584 -2.509194 0.341554 20 1 0 -0.214085 -1.142406 1.529813 21 1 0 1.310871 1.136593 2.432149 22 1 0 -0.214402 1.141261 1.530512 23 1 0 1.311171 -1.137842 2.431490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.406617 0.000000 3 C 2.289882 1.457130 0.000000 4 C 1.344525 2.261362 2.289883 0.000000 5 H 1.068064 2.068917 3.261307 2.244732 0.000000 6 H 3.035370 2.084138 1.096846 3.035371 3.941812 7 H 2.959249 2.083632 1.098296 2.959249 3.862031 8 H 2.244733 3.322777 3.261307 1.068064 2.899212 9 O 2.261362 2.331816 1.457129 1.406618 3.322778 10 C 3.030499 3.386684 4.199050 3.605948 2.906136 11 C 3.126638 3.966785 4.715835 3.426570 2.907578 12 C 3.426576 4.375458 4.715957 3.126708 3.562554 13 C 3.606047 4.253798 4.199315 3.030534 4.084219 14 C 3.576582 3.705633 3.535509 3.273695 4.171513 15 C 3.273787 3.183374 3.535351 3.576450 3.595732 16 H 3.457023 3.620684 4.666425 4.324136 3.090156 17 H 3.621171 4.594274 5.513703 4.050013 3.103432 18 H 4.049994 5.178135 5.513879 3.621309 4.089452 19 H 4.324265 4.981381 4.666853 3.457111 4.909008 20 H 3.388790 3.309555 2.742055 2.900428 4.210318 21 H 4.340066 4.099730 4.411680 4.679017 4.586551 22 H 2.900579 2.372147 2.741771 3.388634 3.332619 23 H 4.679149 4.702379 4.411853 4.339976 5.256455 6 7 8 9 10 6 H 0.000000 7 H 1.863007 0.000000 8 H 3.941813 3.862031 0.000000 9 O 2.084139 2.083632 2.068918 0.000000 10 C 4.129038 5.220274 4.084168 4.253565 0.000000 11 C 4.846567 5.710638 3.562621 4.375406 1.341875 12 C 4.846720 5.710751 2.907640 3.966927 2.439819 13 C 4.129389 5.220512 2.906019 3.386844 2.840548 14 C 3.122953 4.610023 3.595477 3.183276 2.574895 15 C 3.122713 4.609890 4.171328 3.705348 1.499401 16 H 4.601715 5.600390 4.908969 4.981058 1.089131 17 H 5.761124 6.435253 4.089614 5.178100 2.129750 18 H 5.761343 6.435422 3.103617 4.594528 3.388914 19 H 4.602275 5.600790 3.090035 3.621001 3.929540 20 H 2.283880 3.747577 3.332244 2.371998 3.316175 21 H 3.806118 5.450138 5.256264 4.702081 2.129954 22 H 2.283401 3.747349 4.210117 3.309151 2.123724 23 H 3.806390 5.450290 4.586288 4.099636 3.316233 11 12 13 14 15 11 C 0.000000 12 C 1.461721 0.000000 13 C 2.439819 1.341875 0.000000 14 C 2.919084 2.503233 1.499401 0.000000 15 C 2.503232 2.919083 2.574894 1.542618 0.000000 16 H 2.128605 3.444778 3.929540 3.541093 2.190394 17 H 1.087223 2.181261 3.388915 4.004321 3.501548 18 H 2.181261 1.087223 2.129751 3.501548 4.004320 19 H 3.444778 2.128604 1.089131 2.190394 3.541093 20 H 3.697318 3.214359 2.123725 1.113202 2.182210 21 H 3.217332 3.698079 3.316218 2.177282 1.109942 22 H 3.214370 3.697335 3.316191 2.182211 1.113200 23 H 3.698096 3.217343 2.129956 1.109942 2.177282 16 17 18 19 20 16 H 0.000000 17 H 2.495989 0.000000 18 H 4.301937 2.446325 0.000000 19 H 5.018426 4.301937 2.495988 0.000000 20 H 4.204406 4.758336 4.129797 2.493337 0.000000 21 H 2.506788 4.131476 4.757421 4.206896 2.886786 22 H 2.493324 4.129807 4.758356 4.204425 2.283666 23 H 4.206914 4.757441 4.131487 2.506779 1.771848 21 22 23 21 H 0.000000 22 H 1.771843 0.000000 23 H 2.274435 2.886770 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7595494 0.9134288 0.8772522 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 371.0641651624 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_PM6_EXO_IRC.chk" B after Tr= 0.000466 0.000000 0.000231 Rot= 1.000000 0.000000 -0.000041 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.552621350753E-01 A.U. after 10 cycles NFock= 9 Conv=0.53D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.08D-04 Max=5.87D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.61D-05 Max=1.14D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.14D-05 Max=1.15D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.89D-06 Max=2.31D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.50D-07 Max=4.72D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.04D-08 Max=8.48D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.67D-08 Max=1.56D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.59D-09 Max=2.73D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001600069 -0.000000174 -0.000628496 2 8 -0.002081719 0.000004132 -0.000817525 3 6 -0.000970228 -0.000000145 -0.000033767 4 6 -0.001600058 0.000000114 -0.000628555 5 1 -0.000136076 -0.000000274 -0.000055508 6 1 0.000002969 -0.000000005 -0.000037143 7 1 -0.000085971 -0.000000027 0.000085737 8 1 -0.000136075 0.000000274 -0.000055519 9 8 -0.002081711 -0.000004333 -0.000817660 10 6 0.001643262 0.000008071 0.000644416 11 6 0.001082952 0.000004879 0.000338963 12 6 0.001083005 -0.000004856 0.000339063 13 6 0.001642920 -0.000007963 0.000644399 14 6 0.001195325 -0.000004105 0.000378526 15 6 0.001196253 0.000004335 0.000378976 16 1 0.000187805 -0.000006944 0.000082569 17 1 0.000082167 -0.000000553 0.000022977 18 1 0.000082204 0.000000547 0.000023007 19 1 0.000187773 0.000006953 0.000082580 20 1 0.000101538 0.000009493 -0.000021497 21 1 0.000051165 0.000002237 0.000047912 22 1 0.000101630 -0.000009335 -0.000021334 23 1 0.000050939 -0.000002322 0.000047880 ------------------------------------------------------------------- Cartesian Forces: Max 0.002081719 RMS 0.000648289 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 = 0.000000085 at pt 45 Maximum DWI gradient std dev = 0.002978974 at pt 71 Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 6.95710 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.983303 0.672440 -1.234360 2 8 0 -1.827738 1.165915 -0.223565 3 6 0 -2.442438 -0.000195 0.397396 4 6 0 -0.983201 -0.672067 -1.234583 5 1 0 -0.496089 1.449860 -1.781192 6 1 0 -2.190912 -0.000350 1.465061 7 1 0 -3.513014 -0.000236 0.152419 8 1 0 -0.495867 -1.449232 -1.781671 9 8 0 -1.827559 -1.166005 -0.223949 10 6 0 1.527796 1.420339 0.335684 11 6 0 2.110448 0.731267 -0.657366 12 6 0 2.110667 -0.730469 -0.657789 13 6 0 1.528217 -1.420290 0.334860 14 6 0 0.843958 -0.771727 1.500727 15 6 0 0.843747 0.770896 1.501185 16 1 0 1.514652 2.509288 0.349777 17 1 0 2.605489 1.223848 -1.490665 18 1 0 2.605861 -1.222418 -1.491370 19 1 0 1.515407 -2.509251 0.348325 20 1 0 -0.205705 -1.141682 1.528057 21 1 0 1.315954 1.136877 2.436542 22 1 0 -0.206012 1.140550 1.528770 23 1 0 1.316235 -1.138134 2.435882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.406518 0.000000 3 C 2.290009 1.457141 0.000000 4 C 1.344508 2.261322 2.290009 0.000000 5 H 1.068075 2.068844 3.261469 2.244690 0.000000 6 H 3.032794 2.084113 1.096893 3.032795 3.938742 7 H 2.962277 2.083609 1.098247 2.962277 3.865678 8 H 2.244690 3.322734 3.261469 1.068075 2.899092 9 O 2.261322 2.331920 1.457141 1.406519 3.322735 10 C 3.054506 3.411319 4.217165 3.626156 2.928847 11 C 3.147646 3.985775 4.730363 3.445749 2.928035 12 C 3.445756 4.392704 4.730484 3.147716 3.579251 13 C 3.626252 4.273491 4.217427 3.054539 4.100396 14 C 3.592381 3.723653 3.551479 3.290951 4.183558 15 C 3.291049 3.204314 3.551329 3.592256 3.609729 16 H 3.481849 3.647594 4.685972 4.344017 3.115524 17 H 3.639940 4.611117 5.526719 4.066788 3.123342 18 H 4.066772 5.193097 5.526897 3.640081 4.104529 19 H 4.344145 5.001051 4.686396 3.481936 4.924988 20 H 3.395091 3.320267 2.753972 2.908129 4.213257 21 H 4.356352 4.118229 4.424541 4.694204 4.601167 22 H 2.908297 2.387742 2.753708 3.394955 3.337014 23 H 4.694329 4.718672 4.424699 4.356252 5.269340 6 7 8 9 10 6 H 0.000000 7 H 1.863058 0.000000 8 H 3.938744 3.865678 0.000000 9 O 2.084114 2.083609 2.068845 0.000000 10 C 4.137951 5.240361 4.100347 4.273262 0.000000 11 C 4.851974 5.728365 3.579318 4.392652 1.341810 12 C 4.852128 5.728478 2.928097 3.985917 2.439816 13 C 4.138297 5.240596 2.928730 3.411476 2.840629 14 C 3.131569 4.625617 3.609471 3.204211 2.574900 15 C 3.131338 4.625492 4.183380 3.723378 1.499364 16 H 4.612304 5.622640 4.924950 5.000731 1.089120 17 H 5.765452 6.452455 4.104686 5.193061 2.129691 18 H 5.765671 6.452628 3.123530 4.611372 3.388882 19 H 4.612860 5.623037 3.115405 3.647907 3.929630 20 H 2.290776 3.759464 3.336627 2.387578 3.315227 21 H 3.812502 5.461609 5.269154 4.718385 2.130454 22 H 2.290314 3.759254 4.213076 3.319885 2.123164 23 H 3.812758 5.461745 4.600897 4.118121 3.316832 11 12 13 14 15 11 C 0.000000 12 C 1.461736 0.000000 13 C 2.439816 1.341810 0.000000 14 C 2.918965 2.503087 1.499363 0.000000 15 C 2.503087 2.918964 2.574899 1.542623 0.000000 16 H 2.128537 3.444771 3.929630 3.541127 2.190403 17 H 1.087239 2.181258 3.388882 4.004215 3.501438 18 H 2.181257 1.087239 2.129691 3.501438 4.004214 19 H 3.444771 2.128536 1.089119 2.190402 3.541126 20 H 3.694398 3.211323 2.123164 1.113286 2.181748 21 H 3.219940 3.700464 3.316810 2.177453 1.109872 22 H 3.211338 3.694422 3.315249 2.181749 1.113283 23 H 3.700489 3.219956 2.130456 1.109872 2.177452 16 17 18 19 20 16 H 0.000000 17 H 2.495898 0.000000 18 H 4.301882 2.446267 0.000000 19 H 5.018539 4.301882 2.495898 0.000000 20 H 4.204469 4.755126 4.126543 2.494842 0.000000 21 H 2.505511 4.134420 4.760108 4.206505 2.886629 22 H 2.494825 4.126556 4.755155 4.204495 2.282233 23 H 4.206530 4.760138 4.134434 2.505499 1.772135 21 22 23 21 H 0.000000 22 H 1.772131 0.000000 23 H 2.275011 2.886606 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7579864 0.9048319 0.8696876 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 370.5177249932 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_PM6_EXO_IRC.chk" B after Tr= 0.000475 0.000000 0.000224 Rot= 1.000000 0.000000 -0.000039 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.556364877402E-01 A.U. after 10 cycles NFock= 9 Conv=0.50D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.07D-04 Max=5.82D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.57D-05 Max=1.13D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.13D-05 Max=1.13D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.86D-06 Max=2.27D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.41D-07 Max=4.62D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.86D-08 Max=8.33D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.64D-08 Max=1.56D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.56D-09 Max=2.70D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001393504 0.000000163 -0.000496750 2 8 -0.001890703 0.000003284 -0.000708042 3 6 -0.000923904 -0.000000132 -0.000054141 4 6 -0.001393498 -0.000000229 -0.000496806 5 1 -0.000117433 -0.000000174 -0.000043035 6 1 -0.000007898 -0.000000005 -0.000034592 7 1 -0.000079569 -0.000000023 0.000069038 8 1 -0.000117433 0.000000173 -0.000043046 9 8 -0.001890699 -0.000003475 -0.000708169 10 6 0.001412147 0.000005981 0.000517600 11 6 0.001051865 0.000002375 0.000321030 12 6 0.001051917 -0.000002355 0.000321129 13 6 0.001411866 -0.000005876 0.000517603 14 6 0.001062619 -0.000003067 0.000307157 15 6 0.001063445 0.000003288 0.000307561 16 1 0.000153668 -0.000004639 0.000063378 17 1 0.000084345 -0.000000417 0.000024290 18 1 0.000084378 0.000000412 0.000024319 19 1 0.000153643 0.000004649 0.000063390 20 1 0.000090440 0.000007370 -0.000014039 21 1 0.000051995 0.000001678 0.000038020 22 1 0.000090522 -0.000007231 -0.000013889 23 1 0.000051792 -0.000001748 0.000037993 ------------------------------------------------------------------- Cartesian Forces: Max 0.001890703 RMS 0.000576311 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 = 0.000000078 at pt 45 Maximum DWI gradient std dev = 0.002807594 at pt 71 Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 7.21477 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.994800 0.672433 -1.238241 2 8 0 -1.839631 1.165963 -0.227935 3 6 0 -2.450397 -0.000196 0.396828 4 6 0 -0.994698 -0.672061 -1.238465 5 1 0 -0.507385 1.449808 -1.784980 6 1 0 -2.192041 -0.000351 1.462905 7 1 0 -3.522446 -0.000238 0.158610 8 1 0 -0.507164 -1.449180 -1.785460 9 8 0 -1.839453 -1.166054 -0.228320 10 6 0 1.539385 1.420370 0.339765 11 6 0 2.119579 0.731272 -0.654630 12 6 0 2.119799 -0.730474 -0.655051 13 6 0 1.539804 -1.420320 0.338940 14 6 0 0.852794 -0.771729 1.503132 15 6 0 0.852590 0.770900 1.503593 16 1 0 1.529320 2.509318 0.355610 17 1 0 2.614442 1.223822 -1.488073 18 1 0 2.614818 -1.222393 -1.488775 19 1 0 1.530072 -2.509280 0.354160 20 1 0 -0.197260 -1.141022 1.526654 21 1 0 1.321553 1.137109 2.440431 22 1 0 -0.197557 1.139902 1.527382 23 1 0 1.321814 -1.138374 2.439770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.406424 0.000000 3 C 2.290118 1.457151 0.000000 4 C 1.344494 2.261285 2.290119 0.000000 5 H 1.068086 2.068776 3.261609 2.244656 0.000000 6 H 3.030217 2.084088 1.096935 3.030218 3.935706 7 H 2.965244 2.083580 1.098197 2.965244 3.869207 8 H 2.244656 3.322698 3.261609 1.068086 2.898988 9 O 2.261286 2.332017 1.457151 1.406425 3.322698 10 C 3.077597 3.435805 4.235519 3.645634 2.950368 11 C 3.169135 4.005791 4.746081 3.465390 2.948716 12 C 3.465398 4.410893 4.746203 3.169207 3.596173 13 C 3.645728 4.293109 4.235777 3.077629 4.115781 14 C 3.607538 3.741710 3.567946 3.307493 4.194877 15 C 3.307597 3.225262 3.567806 3.607421 3.622866 16 H 3.505094 3.673548 4.705051 4.362673 3.138926 17 H 3.659655 4.629262 5.541089 4.084430 3.144047 18 H 4.084419 5.209230 5.541269 3.659799 4.120261 19 H 4.362799 5.020074 4.705471 3.505180 4.939790 20 H 3.401372 3.331388 2.766698 2.915770 4.216100 21 H 4.371961 4.136918 4.438173 4.708756 4.614855 22 H 2.915955 2.403794 2.766453 3.401258 3.341224 23 H 4.708873 4.735119 4.438314 4.371851 5.281398 6 7 8 9 10 6 H 0.000000 7 H 1.863105 0.000000 8 H 3.935707 3.869207 0.000000 9 O 2.084088 2.083581 2.068777 0.000000 10 C 4.147702 5.260520 4.115733 4.292884 0.000000 11 C 4.858940 5.747078 3.596238 4.410841 1.341753 12 C 4.859093 5.747191 2.948779 4.005933 2.439809 13 C 4.148045 5.260753 2.950253 3.435959 2.840690 14 C 3.141284 4.641730 3.622604 3.225153 2.574903 15 C 3.141061 4.641613 4.194706 3.741444 1.499331 16 H 4.623102 5.644202 4.939752 5.019757 1.089110 17 H 5.771409 6.470803 4.120413 5.209191 2.129641 18 H 5.771629 6.470977 3.144237 4.629519 3.388851 19 H 4.623653 5.644596 3.138808 3.673859 3.929687 20 H 2.298770 3.772240 3.340824 2.403614 3.314419 21 H 3.820303 5.473992 5.281217 4.734844 2.130842 22 H 2.298326 3.772047 4.215938 3.331028 2.122750 23 H 3.820542 5.474111 4.614578 4.136796 3.317308 11 12 13 14 15 11 C 0.000000 12 C 1.461746 0.000000 13 C 2.439810 1.341753 0.000000 14 C 2.918851 2.502949 1.499331 0.000000 15 C 2.502949 2.918850 2.574902 1.542629 0.000000 16 H 2.128482 3.444757 3.929688 3.541153 2.190417 17 H 1.087255 2.181254 3.388851 4.004115 3.501332 18 H 2.181254 1.087255 2.129642 3.501333 4.004114 19 H 3.444757 2.128482 1.089109 2.190417 3.541152 20 H 3.692049 3.208917 2.122749 1.113348 2.181321 21 H 3.221948 3.702306 3.317279 2.177597 1.109820 22 H 3.208937 3.692081 3.314447 2.181321 1.113346 23 H 3.702339 3.221969 2.130844 1.109819 2.177596 16 17 18 19 20 16 H 0.000000 17 H 2.495828 0.000000 18 H 4.301829 2.446215 0.000000 19 H 5.018598 4.301829 2.495828 0.000000 20 H 4.204450 4.752551 4.123981 2.496107 0.000000 21 H 2.504517 4.136693 4.762189 4.206205 2.886461 22 H 2.496088 4.123998 4.752589 4.204484 2.280924 23 H 4.206238 4.762227 4.136712 2.504501 1.772392 21 22 23 21 H 0.000000 22 H 1.772388 0.000000 23 H 2.275483 2.886431 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7568314 0.8962679 0.8620399 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 369.9739049670 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_PM6_EXO_IRC.chk" B after Tr= 0.000478 0.000000 0.000212 Rot= 1.000000 0.000000 -0.000035 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.559679580168E-01 A.U. after 10 cycles NFock= 9 Conv=0.42D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.05D-04 Max=5.78D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.53D-05 Max=1.13D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.12D-05 Max=1.11D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.84D-06 Max=2.22D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.33D-07 Max=4.52D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.68D-08 Max=8.15D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.62D-08 Max=1.55D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.53D-09 Max=2.67D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001210665 0.000000429 -0.000383520 2 8 -0.001707168 0.000002373 -0.000603937 3 6 -0.000880453 -0.000000120 -0.000071938 4 6 -0.001210665 -0.000000501 -0.000383576 5 1 -0.000100872 -0.000000103 -0.000032219 6 1 -0.000018096 -0.000000006 -0.000031206 7 1 -0.000074361 -0.000000020 0.000053186 8 1 -0.000100873 0.000000101 -0.000032230 9 8 -0.001707163 -0.000002553 -0.000604055 10 6 0.001217568 0.000004759 0.000412520 11 6 0.001011891 0.000000714 0.000299623 12 6 0.001011948 -0.000000696 0.000299721 13 6 0.001217343 -0.000004658 0.000412541 14 6 0.000934660 -0.000002318 0.000239659 15 6 0.000935402 0.000002529 0.000240023 16 1 0.000126348 -0.000002895 0.000048251 17 1 0.000084951 -0.000000321 0.000024862 18 1 0.000084982 0.000000316 0.000024889 19 1 0.000126330 0.000002905 0.000048264 20 1 0.000079773 0.000005663 -0.000010123 21 1 0.000049729 0.000001198 0.000029636 22 1 0.000079846 -0.000005540 -0.000009984 23 1 0.000049545 -0.000001258 0.000029612 ------------------------------------------------------------------- Cartesian Forces: Max 0.001707168 RMS 0.000511668 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000072 at pt 45 Maximum DWI gradient std dev = 0.002625629 at pt 47 Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 7.47244 # 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 -1.006066 0.672428 -1.241574 2 8 0 -1.851731 1.166005 -0.232113 3 6 0 -2.458964 -0.000197 0.396025 4 6 0 -1.005964 -0.672057 -1.241798 5 1 0 -0.518311 1.449763 -1.788087 6 1 0 -2.194518 -0.000352 1.460643 7 1 0 -3.532287 -0.000240 0.163840 8 1 0 -0.518090 -1.449136 -1.788569 9 8 0 -1.851553 -1.166098 -0.232499 10 6 0 1.550701 1.420395 0.343408 11 6 0 2.129446 0.731276 -0.651749 12 6 0 2.129667 -0.730477 -0.652170 13 6 0 1.551119 -1.420344 0.342584 14 6 0 0.861525 -0.771731 1.505200 15 6 0 0.861328 0.770904 1.505664 16 1 0 1.543005 2.509334 0.360596 17 1 0 2.624531 1.223799 -1.485098 18 1 0 2.624910 -1.222371 -1.485796 19 1 0 1.543757 -2.509295 0.359147 20 1 0 -0.188858 -1.140422 1.525364 21 1 0 1.327417 1.137294 2.443821 22 1 0 -0.189144 1.139315 1.526107 23 1 0 1.327659 -1.138566 2.443160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.406336 0.000000 3 C 2.290212 1.457161 0.000000 4 C 1.344484 2.261251 2.290212 0.000000 5 H 1.068098 2.068716 3.261728 2.244628 0.000000 6 H 3.027710 2.084063 1.096970 3.027712 3.932780 7 H 2.968074 2.083549 1.098149 2.968074 3.872542 8 H 2.244629 3.322667 3.261728 1.068097 2.898899 9 O 2.261252 2.332104 1.457161 1.406337 3.322668 10 C 3.099788 3.460128 4.254206 3.664392 2.970681 11 C 3.191049 4.026768 4.763024 3.485441 2.969530 12 C 3.485450 4.429969 4.763146 3.191121 3.613245 13 C 3.664485 4.312641 4.254462 3.099819 4.130353 14 C 3.621914 3.759633 3.584855 3.323168 4.205321 15 C 3.323278 3.246023 3.584723 3.621804 3.634976 16 H 3.526888 3.698658 4.723850 4.380201 3.160467 17 H 3.680292 4.648681 5.556862 4.102920 3.165488 18 H 4.102913 5.226507 5.557044 3.680439 4.136607 19 H 4.380327 5.038527 4.724268 3.526974 4.953471 20 H 3.407374 3.342676 2.780091 2.923049 4.218596 21 H 4.386728 4.155531 4.452420 4.722521 4.627462 22 H 2.923252 2.419968 2.779866 3.407281 3.344939 23 H 4.722630 4.751490 4.452545 4.386609 5.292495 6 7 8 9 10 6 H 0.000000 7 H 1.863149 0.000000 8 H 3.932781 3.872542 0.000000 9 O 2.084063 2.083549 2.068716 0.000000 10 C 4.158534 5.280835 4.130307 4.312418 0.000000 11 C 4.867664 5.766760 3.613309 4.429916 1.341704 12 C 4.867816 5.766874 2.969594 4.026909 2.439801 13 C 4.158873 5.281066 2.970567 3.460280 2.840740 14 C 3.152207 4.658329 3.634711 3.245907 2.574906 15 C 3.151993 4.658220 4.205157 3.759377 1.499304 16 H 4.634405 5.665269 4.953434 5.038213 1.089101 17 H 5.779201 6.490275 4.136755 5.226465 2.129600 18 H 5.779422 6.490453 3.165682 4.648940 3.388823 19 H 4.634952 5.665661 3.160353 3.698966 3.929727 20 H 2.307947 3.785800 3.344525 2.419772 3.313739 21 H 3.829478 5.487169 5.292319 4.751227 2.131135 22 H 2.307520 3.785626 4.218455 3.342339 2.122462 23 H 3.829699 5.487272 4.627177 4.155393 3.317678 11 12 13 14 15 11 C 0.000000 12 C 1.461752 0.000000 13 C 2.439801 1.341704 0.000000 14 C 2.918747 2.502824 1.499304 0.000000 15 C 2.502824 2.918746 2.574905 1.542636 0.000000 16 H 2.128438 3.444741 3.929728 3.541175 2.190434 17 H 1.087271 2.181250 3.388824 4.004024 3.501236 18 H 2.181250 1.087271 2.129600 3.501236 4.004023 19 H 3.444741 2.128437 1.089101 2.190434 3.541174 20 H 3.690204 3.207065 2.122461 1.113393 2.180928 21 H 3.223454 3.703692 3.317642 2.177715 1.109783 22 H 3.207089 3.690244 3.313774 2.180927 1.113390 23 H 3.703732 3.223479 2.131138 1.109783 2.177715 16 17 18 19 20 16 H 0.000000 17 H 2.495773 0.000000 18 H 4.301779 2.446170 0.000000 19 H 5.018629 4.301779 2.495773 0.000000 20 H 4.204373 4.750534 4.122025 2.497164 0.000000 21 H 2.503757 4.138404 4.763758 4.205981 2.886285 22 H 2.497140 4.122046 4.750581 4.204414 2.279737 23 H 4.206022 4.763807 4.138427 2.503738 1.772618 21 22 23 21 H 0.000000 22 H 1.772615 0.000000 23 H 2.275860 2.886247 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7561091 0.8877624 0.8543311 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 369.4346774742 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_PM6_EXO_IRC.chk" B after Tr= 0.000475 0.000000 0.000195 Rot= 1.000000 0.000000 -0.000029 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.562614495072E-01 A.U. after 10 cycles NFock= 9 Conv=0.35D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.04D-04 Max=5.73D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.50D-05 Max=1.12D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.11D-05 Max=1.09D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.82D-06 Max=2.18D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.26D-07 Max=4.43D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.51D-08 Max=7.95D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.59D-08 Max=1.54D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.51D-09 Max=2.64D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001048849 0.000000633 -0.000286243 2 8 -0.001533798 0.000001592 -0.000507328 3 6 -0.000839199 -0.000000109 -0.000086966 4 6 -0.001048851 -0.000000706 -0.000286294 5 1 -0.000086186 -0.000000063 -0.000022853 6 1 -0.000027269 -0.000000006 -0.000027253 7 1 -0.000070153 -0.000000017 0.000038563 8 1 -0.000086188 0.000000060 -0.000022864 9 8 -0.001533792 -0.000001764 -0.000507435 10 6 0.001054647 0.000003890 0.000326085 11 6 0.000964990 -0.000000215 0.000276171 12 6 0.000965055 0.000000231 0.000276272 13 6 0.001054473 -0.000003793 0.000326124 14 6 0.000813369 -0.000001828 0.000176802 15 6 0.000814043 0.000002028 0.000177135 16 1 0.000104767 -0.000001698 0.000036505 17 1 0.000084204 -0.000000265 0.000024879 18 1 0.000084234 0.000000261 0.000024906 19 1 0.000104756 0.000001708 0.000036520 20 1 0.000069711 0.000004341 -0.000008958 21 1 0.000045215 0.000000798 0.000022540 22 1 0.000069776 -0.000004230 -0.000008828 23 1 0.000045045 -0.000000850 0.000022519 ------------------------------------------------------------------- Cartesian Forces: Max 0.001533798 RMS 0.000453866 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000065 at pt 45 Maximum DWI gradient std dev = 0.002397025 at pt 47 Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 7.73011 # 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 -1.017066 0.672424 -1.244320 2 8 0 -1.863985 1.166042 -0.236042 3 6 0 -2.468183 -0.000198 0.394969 4 6 0 -1.016964 -0.672053 -1.244545 5 1 0 -0.528809 1.449726 -1.790455 6 1 0 -2.198525 -0.000353 1.458308 7 1 0 -3.542562 -0.000242 0.167942 8 1 0 -0.528588 -1.449099 -1.790938 9 8 0 -1.863806 -1.166136 -0.236429 10 6 0 1.561802 1.420417 0.346633 11 6 0 2.140024 0.731277 -0.648758 12 6 0 2.140246 -0.730478 -0.649177 13 6 0 1.562218 -1.420364 0.345810 14 6 0 0.870057 -0.771734 1.506858 15 6 0 0.869867 0.770909 1.507326 16 1 0 1.555896 2.509343 0.364831 17 1 0 2.635741 1.223779 -1.481765 18 1 0 2.636124 -1.222351 -1.482459 19 1 0 1.556646 -2.509303 0.363384 20 1 0 -0.180604 -1.139878 1.523932 21 1 0 1.333292 1.137439 2.446719 22 1 0 -0.180880 1.138785 1.524692 23 1 0 1.333512 -1.138719 2.446057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.406255 0.000000 3 C 2.290290 1.457171 0.000000 4 C 1.344477 2.261220 2.290291 0.000000 5 H 1.068110 2.068664 3.261830 2.244607 0.000000 6 H 3.025338 2.084039 1.096998 3.025340 3.930031 7 H 2.970706 2.083518 1.098104 2.970706 3.875621 8 H 2.244607 3.322642 3.261830 1.068109 2.898825 9 O 2.261220 2.332178 1.457171 1.406256 3.322642 10 C 3.121088 3.484284 4.273320 3.682433 2.989759 11 C 3.213313 4.048635 4.781213 3.505835 2.990370 12 C 3.505845 4.449869 4.781336 3.213386 3.630380 13 C 3.682524 4.332080 4.273573 3.121118 4.144085 14 C 3.635355 3.777256 3.602140 3.337814 4.214734 15 C 3.337930 3.266406 3.602017 3.635253 3.645881 16 H 3.547362 3.723048 4.742565 4.396701 3.180258 17 H 3.701807 4.669335 5.574073 4.122221 3.187588 18 H 4.122218 5.244898 5.574258 3.701957 4.153511 19 H 4.396827 5.056499 4.742980 3.547449 4.966090 20 H 3.412818 3.353885 2.794002 2.929645 4.220481 21 H 4.400476 4.173800 4.467114 4.735334 4.638813 22 H 2.929868 2.435933 2.793799 3.412747 3.347826 23 H 4.735434 4.767553 4.467223 4.400347 5.302482 6 7 8 9 10 6 H 0.000000 7 H 1.863191 0.000000 8 H 3.930033 3.875621 0.000000 9 O 2.084039 2.083518 2.068665 0.000000 10 C 4.170668 5.301390 4.144039 4.331860 0.000000 11 C 4.878322 5.787393 3.630442 4.449815 1.341662 12 C 4.878474 5.787507 2.990436 4.048776 2.439792 13 C 4.171004 5.301619 2.989646 3.484433 2.840781 14 C 3.164425 4.675372 3.645612 3.266284 2.574909 15 C 3.164219 4.675271 4.214577 3.777009 1.499281 16 H 4.646498 5.686041 4.966053 5.056187 1.089095 17 H 5.789012 6.510852 4.153654 5.244853 2.129566 18 H 5.789234 6.511032 3.187785 4.669596 3.388800 19 H 4.647042 5.686432 3.180147 3.723354 3.929759 20 H 2.318368 3.800032 3.347398 2.435719 3.313174 21 H 3.839956 5.501009 5.302312 4.767303 2.131350 22 H 2.317959 3.799877 4.220361 3.353572 2.122282 23 H 3.840158 5.501094 4.638521 4.173646 3.317962 11 12 13 14 15 11 C 0.000000 12 C 1.461756 0.000000 13 C 2.439793 1.341662 0.000000 14 C 2.918654 2.502712 1.499280 0.000000 15 C 2.502712 2.918653 2.574908 1.542643 0.000000 16 H 2.128400 3.444724 3.929759 3.541196 2.190453 17 H 1.087287 2.181247 3.388801 4.003945 3.501152 18 H 2.181247 1.087287 2.129566 3.501152 4.003944 19 H 3.444724 2.128400 1.089095 2.190453 3.541195 20 H 3.688783 3.205675 2.122280 1.113423 2.180567 21 H 3.224556 3.704708 3.317918 2.177812 1.109759 22 H 3.205705 3.688832 3.313216 2.180566 1.113420 23 H 3.704757 3.224586 2.131354 1.109758 2.177811 16 17 18 19 20 16 H 0.000000 17 H 2.495728 0.000000 18 H 4.301734 2.446130 0.000000 19 H 5.018647 4.301734 2.495727 0.000000 20 H 4.204255 4.748988 4.120576 2.498046 0.000000 21 H 2.503184 4.139663 4.764915 4.205817 2.886103 22 H 2.498019 4.120602 4.749046 4.204305 2.278663 23 H 4.205867 4.764974 4.139690 2.503161 1.772812 21 22 23 21 H 0.000000 22 H 1.772809 0.000000 23 H 2.276157 2.886056 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7558468 0.8793412 0.8465840 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 368.9021469606 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_PM6_EXO_IRC.chk" B after Tr= 0.000467 0.000000 0.000174 Rot= 1.000000 0.000000 -0.000021 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.565214056175E-01 A.U. after 9 cycles NFock= 8 Conv=0.88D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.02D-04 Max=5.68D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.46D-05 Max=1.11D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.11D-05 Max=1.08D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.80D-06 Max=2.15D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.20D-07 Max=4.34D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.34D-08 Max=7.74D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.57D-08 Max=1.53D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.48D-09 Max=2.62D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000905709 0.000000793 -0.000202715 2 8 -0.001372613 0.000001011 -0.000419664 3 6 -0.000799455 -0.000000100 -0.000099054 4 6 -0.000905703 -0.000000869 -0.000202754 5 1 -0.000073181 -0.000000058 -0.000014739 6 1 -0.000035162 -0.000000004 -0.000023046 7 1 -0.000066666 -0.000000015 0.000025471 8 1 -0.000073181 0.000000053 -0.000014747 9 8 -0.001372604 -0.000001170 -0.000419759 10 6 0.000918386 0.000003076 0.000255269 11 6 0.000913435 -0.000000552 0.000251981 12 6 0.000913503 0.000000567 0.000252082 13 6 0.000918266 -0.000002983 0.000255325 14 6 0.000700240 -0.000001554 0.000119183 15 6 0.000700858 0.000001742 0.000119491 16 1 0.000087836 -0.000000955 0.000027478 17 1 0.000082373 -0.000000249 0.000024525 18 1 0.000082399 0.000000246 0.000024550 19 1 0.000087830 0.000000966 0.000027494 20 1 0.000060381 0.000003354 -0.000009767 21 1 0.000039244 0.000000473 0.000016530 22 1 0.000060438 -0.000003254 -0.000009644 23 1 0.000039087 -0.000000519 0.000016509 ------------------------------------------------------------------- Cartesian Forces: Max 0.001372613 RMS 0.000402456 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000058 at pt 45 Maximum DWI gradient std dev = 0.002111927 at pt 47 Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 7.98778 # 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 -1.027758 0.672420 -1.246434 2 8 0 -1.876342 1.166071 -0.239674 3 6 0 -2.478085 -0.000199 0.393647 4 6 0 -1.027656 -0.672051 -1.246659 5 1 0 -0.538813 1.449695 -1.792018 6 1 0 -2.204212 -0.000354 1.455931 7 1 0 -3.553293 -0.000244 0.170781 8 1 0 -0.538592 -1.449069 -1.792502 9 8 0 -1.876163 -1.166167 -0.240061 10 6 0 1.572737 1.420436 0.349454 11 6 0 2.151281 0.731278 -0.645689 12 6 0 2.151503 -0.730479 -0.646107 13 6 0 1.573152 -1.420382 0.348631 14 6 0 0.878296 -0.771736 1.508034 15 6 0 0.878114 0.770914 1.508507 16 1 0 1.568167 2.509351 0.368405 17 1 0 2.648052 1.223761 -1.478099 18 1 0 2.648439 -1.222334 -1.478790 19 1 0 1.568917 -2.509309 0.366961 20 1 0 -0.172604 -1.139385 1.522110 21 1 0 1.338925 1.137550 2.449125 22 1 0 -0.172869 1.138306 1.522887 23 1 0 1.339122 -1.138838 2.448463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.406183 0.000000 3 C 2.290356 1.457181 0.000000 4 C 1.344471 2.261190 2.290356 0.000000 5 H 1.068122 2.068623 3.261917 2.244591 0.000000 6 H 3.023151 2.084015 1.097020 3.023152 3.927514 7 H 2.973096 2.083489 1.098062 2.973096 3.878401 8 H 2.244591 3.322621 3.261918 1.068122 2.898763 9 O 2.261190 2.332238 1.457181 1.406184 3.322621 10 C 3.141490 3.508265 4.292938 3.699747 3.007558 11 C 3.235839 4.071319 4.800657 3.526492 3.011113 12 C 3.526503 4.470529 4.800780 3.235913 3.647475 13 C 3.699837 4.351420 4.293188 3.141521 4.156936 14 C 3.647702 3.794419 3.619727 3.351258 4.222949 15 C 3.351380 3.286230 3.619613 3.647608 3.655392 16 H 3.566629 3.746839 4.761369 4.412261 3.198385 17 H 3.724141 4.691179 5.592744 4.142282 3.210249 18 H 4.142284 5.264365 5.592932 3.724295 4.170902 19 H 4.412388 5.074075 4.761782 3.566718 4.977693 20 H 3.417420 3.364778 2.808275 2.935234 4.221479 21 H 4.413014 4.191467 4.482078 4.747018 4.648723 22 H 2.935477 2.451369 2.808094 3.417373 3.349549 23 H 4.747109 4.783084 4.482168 4.412874 5.311198 6 7 8 9 10 6 H 0.000000 7 H 1.863230 0.000000 8 H 3.927516 3.878401 0.000000 9 O 2.084016 2.083490 2.068624 0.000000 10 C 4.184289 5.322258 4.156891 4.351202 0.000000 11 C 4.891054 5.808951 3.647535 4.470475 1.341626 12 C 4.891206 5.809066 3.011180 4.071461 2.439784 13 C 4.184623 5.322486 3.007447 3.508413 2.840818 14 C 3.177987 4.692806 3.655119 3.286101 2.574912 15 C 3.177790 4.692713 4.222800 3.794182 1.499261 16 H 4.659632 5.706704 4.977654 5.073763 1.089089 17 H 5.800987 6.532508 4.171039 5.264315 2.129538 18 H 5.801210 6.532692 3.210450 4.691443 3.388782 19 H 4.660173 5.707094 3.198278 3.747144 3.929786 20 H 2.330064 3.814811 3.349105 2.451138 3.312705 21 H 3.851633 5.515362 5.311033 4.782847 2.131504 22 H 2.329674 3.814675 4.221382 3.364490 2.122189 23 H 3.851815 5.515428 4.648423 4.191297 3.318176 11 12 13 14 15 11 C 0.000000 12 C 1.461758 0.000000 13 C 2.439785 1.341626 0.000000 14 C 2.918573 2.502615 1.499261 0.000000 15 C 2.502615 2.918572 2.574911 1.542650 0.000000 16 H 2.128368 3.444708 3.929786 3.541215 2.190472 17 H 1.087303 2.181244 3.388783 4.003878 3.501080 18 H 2.181244 1.087303 2.129538 3.501080 4.003877 19 H 3.444708 2.128367 1.089089 2.190472 3.541214 20 H 3.687706 3.204660 2.122186 1.113443 2.180237 21 H 3.225345 3.705439 3.318125 2.177890 1.109744 22 H 3.204695 3.687764 3.312756 2.180236 1.113440 23 H 3.705497 3.225381 2.131509 1.109743 2.177889 16 17 18 19 20 16 H 0.000000 17 H 2.495690 0.000000 18 H 4.301696 2.446095 0.000000 19 H 5.018660 4.301696 2.495689 0.000000 20 H 4.204115 4.747821 4.119534 2.498791 0.000000 21 H 2.502755 4.140571 4.765752 4.205697 2.885916 22 H 2.498760 4.119565 4.747891 4.204174 2.277690 23 H 4.205756 4.765822 4.140603 2.502728 1.772977 21 22 23 21 H 0.000000 22 H 1.772974 0.000000 23 H 2.276388 2.885861 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7560740 0.8710316 0.8388228 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 368.3785891017 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_PM6_EXO_IRC.chk" B after Tr= 0.000455 0.000000 0.000149 Rot= 1.000000 0.000000 -0.000012 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.567518760885E-01 A.U. after 9 cycles NFock= 8 Conv=0.86D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.01D-04 Max=5.64D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.43D-05 Max=1.11D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.10D-05 Max=1.06D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.78D-06 Max=2.12D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.14D-07 Max=4.26D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.18D-08 Max=7.53D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.54D-08 Max=1.52D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.46D-09 Max=2.59D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000779244 0.000000906 -0.000131083 2 8 -0.001224906 0.000000600 -0.000341724 3 6 -0.000760630 -0.000000087 -0.000108142 4 6 -0.000779240 -0.000000981 -0.000131123 5 1 -0.000061698 -0.000000090 -0.000007710 6 1 -0.000041619 -0.000000008 -0.000018921 7 1 -0.000063584 -0.000000010 0.000014122 8 1 -0.000061697 0.000000086 -0.000007717 9 8 -0.001224885 -0.000000756 -0.000341802 10 6 0.000804007 0.000002175 0.000197264 11 6 0.000859527 -0.000000443 0.000228195 12 6 0.000859618 0.000000456 0.000228305 13 6 0.000803920 -0.000002084 0.000197330 14 6 0.000596310 -0.000001460 0.000067184 15 6 0.000596879 0.000001636 0.000067471 16 1 0.000074536 -0.000000549 0.000020569 17 1 0.000079741 -0.000000278 0.000023972 18 1 0.000079771 0.000000274 0.000024001 19 1 0.000074537 0.000000559 0.000020589 20 1 0.000051875 0.000002648 -0.000011845 21 1 0.000032503 0.000000205 0.000011404 22 1 0.000051927 -0.000002551 -0.000011725 23 1 0.000032351 -0.000000247 0.000011384 ------------------------------------------------------------------- Cartesian Forces: Max 0.001224906 RMS 0.000357016 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000051 at pt 45 Maximum DWI gradient std dev = 0.001813515 at pt 47 Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 8.24544 # 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 -1.038091 0.672418 -1.247868 2 8 0 -1.888757 1.166093 -0.242967 3 6 0 -2.488683 -0.000200 0.392057 4 6 0 -1.037989 -0.672049 -1.248094 5 1 0 -0.548247 1.449669 -1.792707 6 1 0 -2.211676 -0.000355 1.453543 7 1 0 -3.564486 -0.000246 0.172263 8 1 0 -0.548026 -1.449043 -1.793192 9 8 0 -1.888578 -1.166191 -0.243355 10 6 0 1.583543 1.420453 0.351882 11 6 0 2.163181 0.731279 -0.642571 12 6 0 2.163405 -0.730479 -0.642987 13 6 0 1.583957 -1.420398 0.351060 14 6 0 0.886150 -0.771738 1.508660 15 6 0 0.885976 0.770919 1.509136 16 1 0 1.579968 2.509357 0.371394 17 1 0 2.661439 1.223745 -1.474122 18 1 0 2.661832 -1.222319 -1.474808 19 1 0 1.580719 -2.509314 0.369953 20 1 0 -0.164959 -1.138935 1.519668 21 1 0 1.344081 1.137635 2.451035 22 1 0 -0.165213 1.137871 1.520465 23 1 0 1.344254 -1.138931 2.450372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.406120 0.000000 3 C 2.290412 1.457192 0.000000 4 C 1.344467 2.261162 2.290413 0.000000 5 H 1.068136 2.068593 3.261994 2.244580 0.000000 6 H 3.021183 2.083993 1.097035 3.021184 3.925265 7 H 2.975218 2.083466 1.098026 2.975218 3.880858 8 H 2.244580 3.322604 3.261995 1.068136 2.898712 9 O 2.261163 2.332284 1.457192 1.406121 3.322604 10 C 3.160968 3.532055 4.313107 3.716304 3.024011 11 C 3.258526 4.094747 4.821344 3.547320 3.031624 12 C 3.547334 4.491884 4.821467 3.258603 3.664418 13 C 3.716394 4.370646 4.313356 3.160999 4.168851 14 C 3.658789 3.810971 3.637523 3.363323 4.229795 15 C 3.363452 3.305325 3.637418 3.658704 3.663314 16 H 3.584772 3.770126 4.780400 4.426939 3.214899 17 H 3.747222 4.714164 5.612880 4.163038 3.233361 18 H 4.163047 5.284865 5.613070 3.747381 4.188697 19 H 4.427067 5.091321 4.780812 3.584863 4.988300 20 H 3.420908 3.375132 2.822749 2.939501 4.221328 21 H 4.424144 4.208289 4.497126 4.757391 4.656997 22 H 2.939767 2.465988 2.822592 3.420887 3.349783 23 H 4.757471 4.797872 4.497197 4.423993 5.318471 6 7 8 9 10 6 H 0.000000 7 H 1.863269 0.000000 8 H 3.925266 3.880858 0.000000 9 O 2.083993 2.083467 2.068594 0.000000 10 C 4.199528 5.343487 4.168805 4.370430 0.000000 11 C 4.905951 5.831403 3.664475 4.491828 1.341595 12 C 4.906103 5.831519 3.031693 4.094889 2.439777 13 C 4.199859 5.343713 3.023903 3.532202 2.840851 14 C 3.192898 4.710554 3.663036 3.305188 2.574916 15 C 3.192711 4.710471 4.229653 3.810744 1.499244 16 H 4.673998 5.727405 4.988259 5.091009 1.089085 17 H 5.815229 6.555217 4.188827 5.284811 2.129517 18 H 5.815454 6.555405 3.233568 4.714430 3.388768 19 H 4.674537 5.727795 3.214798 3.770430 3.929809 20 H 2.343029 3.829999 3.349321 2.465736 3.312318 21 H 3.864378 5.530064 5.318311 4.797649 2.131612 22 H 2.342659 3.829885 4.221255 3.374870 2.122165 23 H 3.864539 5.530110 4.656687 4.208101 3.318338 11 12 13 14 15 11 C 0.000000 12 C 1.461758 0.000000 13 C 2.439778 1.341595 0.000000 14 C 2.918503 2.502532 1.499244 0.000000 15 C 2.502532 2.918502 2.574915 1.542657 0.000000 16 H 2.128339 3.444693 3.929810 3.541234 2.190490 17 H 1.087318 2.181242 3.388768 4.003822 3.501021 18 H 2.181242 1.087318 2.129517 3.501021 4.003821 19 H 3.444693 2.128338 1.089084 2.190490 3.541233 20 H 3.686897 3.203934 2.122162 1.113457 2.179935 21 H 3.225902 3.705956 3.318278 2.177952 1.109736 22 H 3.203976 3.686966 3.312377 2.179933 1.113454 23 H 3.706025 3.225943 2.131617 1.109735 2.177951 16 17 18 19 20 16 H 0.000000 17 H 2.495658 0.000000 18 H 4.301662 2.446064 0.000000 19 H 5.018671 4.301662 2.495657 0.000000 20 H 4.203967 4.746953 4.118809 2.499435 0.000000 21 H 2.502432 4.141219 4.766349 4.205607 2.885727 22 H 2.499398 4.118845 4.747034 4.204035 2.276806 23 H 4.205676 4.766431 4.141256 2.502400 1.773115 21 22 23 21 H 0.000000 22 H 1.773112 0.000000 23 H 2.276566 2.885662 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7568213 0.8628632 0.8310742 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 367.8664771428 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_PM6_EXO_IRC.chk" B after Tr= 0.000438 0.000000 0.000121 Rot= 1.000000 0.000000 -0.000001 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.569565643307E-01 A.U. after 10 cycles NFock= 9 Conv=0.33D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.00D-04 Max=5.60D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.40D-05 Max=1.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.10D-05 Max=1.05D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.76D-06 Max=2.09D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.09D-07 Max=4.18D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.03D-08 Max=7.32D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.52D-08 Max=1.51D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.44D-09 Max=2.57D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000667811 0.000000992 -0.000069837 2 8 -0.001091285 0.000000279 -0.000273750 3 6 -0.000722237 -0.000000082 -0.000114259 4 6 -0.000667814 -0.000001064 -0.000069883 5 1 -0.000051598 -0.000000164 -0.000001617 6 1 -0.000046601 -0.000000007 -0.000015189 7 1 -0.000060594 -0.000000009 0.000004620 8 1 -0.000051600 0.000000161 -0.000001627 9 8 -0.001091256 -0.000000424 -0.000273816 10 6 0.000707378 0.000001106 0.000149668 11 6 0.000805220 -0.000000007 0.000205687 12 6 0.000805338 0.000000015 0.000205810 13 6 0.000707324 -0.000001018 0.000149757 14 6 0.000502174 -0.000001520 0.000020992 15 6 0.000502719 0.000001684 0.000021274 16 1 0.000063992 -0.000000369 0.000015270 17 1 0.000076553 -0.000000345 0.000023362 18 1 0.000076588 0.000000342 0.000023396 19 1 0.000064000 0.000000377 0.000015290 20 1 0.000044272 0.000002165 -0.000014606 21 1 0.000025535 -0.000000021 0.000006985 22 1 0.000044316 -0.000002073 -0.000014489 23 1 0.000025385 -0.000000018 0.000006962 ------------------------------------------------------------------- Cartesian Forces: Max 0.001091285 RMS 0.000317135 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000044 at pt 45 Maximum DWI gradient std dev = 0.001614468 at pt 71 Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25765 NET REACTION COORDINATE UP TO THIS POINT = 8.50309 # 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 -1.048006 0.672416 -1.248576 2 8 0 -1.901184 1.166109 -0.245892 3 6 0 -2.499970 -0.000202 0.390203 4 6 0 -1.047904 -0.672048 -1.248803 5 1 0 -0.557030 1.449646 -1.792454 6 1 0 -2.220958 -0.000357 1.451174 7 1 0 -3.576134 -0.000248 0.172340 8 1 0 -0.556809 -1.449022 -1.792940 9 8 0 -1.901004 -1.166209 -0.246281 10 6 0 1.594239 1.420468 0.353922 11 6 0 2.175685 0.731279 -0.639428 12 6 0 2.175911 -0.730479 -0.639843 13 6 0 1.594652 -1.420412 0.353102 14 6 0 0.893532 -0.771740 1.508671 15 6 0 0.893366 0.770923 1.509152 16 1 0 1.591409 2.509363 0.373859 17 1 0 2.675870 1.223731 -1.469850 18 1 0 2.676270 -1.222306 -1.470530 19 1 0 1.592162 -2.509319 0.372422 20 1 0 -0.157763 -1.138523 1.516408 21 1 0 1.348553 1.137699 2.452437 22 1 0 -0.158004 1.137474 1.517228 23 1 0 1.348699 -1.139004 2.451775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.406066 0.000000 3 C 2.290461 1.457204 0.000000 4 C 1.344464 2.261137 2.290462 0.000000 5 H 1.068152 2.068573 3.262065 2.244572 0.000000 6 H 3.019452 2.083971 1.097045 3.019454 3.923301 7 H 2.977064 2.083451 1.097996 2.977064 3.882988 8 H 2.244572 3.322591 3.262065 1.068152 2.898668 9 O 2.261137 2.332318 1.457204 1.406067 3.322592 10 C 3.179471 3.555622 4.333839 3.732059 3.039035 11 C 3.281266 4.118835 4.843238 3.568219 3.051762 12 C 3.568236 4.513861 4.843362 3.281345 3.681090 13 C 3.732150 4.389733 4.334086 3.179504 4.179758 14 C 3.668456 3.826772 3.655420 3.373836 4.235105 15 C 3.373973 3.323531 3.655326 3.668379 3.669457 16 H 3.601830 3.792970 4.799746 4.440763 3.229814 17 H 3.770963 4.738229 5.634459 4.184415 3.256801 18 H 4.184431 5.306350 5.634654 3.771129 4.206803 19 H 4.440895 5.108282 4.800159 3.601927 4.997911 20 H 3.423035 3.384752 2.837260 2.942166 4.219787 21 H 4.433676 4.224048 4.512068 4.766274 4.663438 22 H 2.942457 2.479533 2.837128 3.423042 3.348233 23 H 4.766344 4.811725 4.512118 4.433512 5.324133 6 7 8 9 10 6 H 0.000000 7 H 1.863309 0.000000 8 H 3.923302 3.882988 0.000000 9 O 2.083971 2.083451 2.068574 0.000000 10 C 4.216448 5.365087 4.179712 4.389518 0.000000 11 C 4.923046 5.854701 3.681144 4.513803 1.341569 12 C 4.923198 5.854818 3.051834 4.118979 2.439772 13 C 4.216776 5.365312 3.038930 3.555769 2.840881 14 C 3.209110 4.728520 3.669174 3.323386 2.574920 15 C 3.208933 4.728446 4.234971 3.826556 1.499229 16 H 4.689717 5.748240 4.997866 5.107969 1.089081 17 H 5.831783 6.578941 4.206924 5.306290 2.129501 18 H 5.832012 6.579134 3.257015 4.738499 3.388757 19 H 4.690254 5.748631 3.229721 3.793277 3.929831 20 H 2.357212 3.845445 3.347751 2.479260 3.311997 21 H 3.878029 5.544936 5.323980 4.811517 2.131686 22 H 2.356863 3.845354 4.219741 3.384519 2.122197 23 H 3.878166 5.544960 4.663119 4.223840 3.318460 11 12 13 14 15 11 C 0.000000 12 C 1.461758 0.000000 13 C 2.439772 1.341569 0.000000 14 C 2.918443 2.502461 1.499229 0.000000 15 C 2.502461 2.918443 2.574919 1.542663 0.000000 16 H 2.128312 3.444679 3.929831 3.541252 2.190508 17 H 1.087334 2.181240 3.388758 4.003776 3.500973 18 H 2.181240 1.087334 2.129502 3.500972 4.003775 19 H 3.444679 2.128312 1.089081 2.190508 3.541251 20 H 3.686295 3.203428 2.122193 1.113468 2.179658 21 H 3.226292 3.706320 3.318390 2.178003 1.109733 22 H 3.203477 3.686375 3.312065 2.179656 1.113465 23 H 3.706400 3.226340 2.131692 1.109732 2.178001 16 17 18 19 20 16 H 0.000000 17 H 2.495630 0.000000 18 H 4.301633 2.446037 0.000000 19 H 5.018682 4.301633 2.495630 0.000000 20 H 4.203819 4.746310 4.118321 2.500005 0.000000 21 H 2.502185 4.141680 4.766774 4.205538 2.885538 22 H 2.499963 4.118363 4.746406 4.203898 2.275997 23 H 4.205618 4.766869 4.141722 2.502148 1.773229 21 22 23 21 H 0.000000 22 H 1.773227 0.000000 23 H 2.276704 2.885462 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7581178 0.8548676 0.8233680 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 367.3684537020 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_PM6_EXO_IRC.chk" B after Tr= 0.000418 0.000000 0.000090 Rot= 1.000000 0.000000 0.000011 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.571388516511E-01 A.U. after 10 cycles NFock= 9 Conv=0.32D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.98D-04 Max=5.56D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.38D-05 Max=1.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.09D-05 Max=1.04D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.75D-06 Max=2.06D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.05D-07 Max=4.10D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.88D-08 Max=7.12D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.49D-08 Max=1.50D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.42D-09 Max=2.55D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000570068 0.000001042 -0.000017790 2 8 -0.000971742 -0.000000055 -0.000215511 3 6 -0.000683954 -0.000000074 -0.000117571 4 6 -0.000570061 -0.000001109 -0.000017827 5 1 -0.000042785 -0.000000286 0.000003649 6 1 -0.000050167 -0.000000006 -0.000012092 7 1 -0.000057429 -0.000000008 -0.000003045 8 1 -0.000042784 0.000000282 0.000003641 9 8 -0.000971709 -0.000000081 -0.000215575 10 6 0.000624959 -0.000000155 0.000110440 11 6 0.000752131 0.000000686 0.000185156 12 6 0.000752259 -0.000000683 0.000185286 13 6 0.000624954 0.000000238 0.000110553 14 6 0.000418061 -0.000001725 -0.000019377 15 6 0.000418583 0.000001875 -0.000019101 16 1 0.000055487 -0.000000331 0.000011164 17 1 0.000073042 -0.000000457 0.000022825 18 1 0.000073075 0.000000455 0.000022860 19 1 0.000055501 0.000000340 0.000011189 20 1 0.000037631 0.000001867 -0.000017581 21 1 0.000018748 -0.000000225 0.000003099 22 1 0.000037667 -0.000001777 -0.000017463 23 1 0.000018599 0.000000189 0.000003072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000971742 RMS 0.000282383 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000038 at pt 45 Maximum DWI gradient std dev = 0.001688284 at pt 96 Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25764 NET REACTION COORDINATE UP TO THIS POINT = 8.76073 # 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 -1.057444 0.672413 -1.248518 2 8 0 -1.913577 1.166120 -0.248428 3 6 0 -2.511912 -0.000203 0.388102 4 6 0 -1.057341 -0.672047 -1.248745 5 1 0 -0.565081 1.449627 -1.791199 6 1 0 -2.232033 -0.000358 1.448851 7 1 0 -3.588207 -0.000249 0.171014 8 1 0 -0.564860 -1.449003 -1.791687 9 8 0 -1.913398 -1.166221 -0.248817 10 6 0 1.604823 1.420482 0.355576 11 6 0 2.188747 0.731278 -0.636280 12 6 0 2.188975 -0.730479 -0.636692 13 6 0 1.605237 -1.420425 0.354757 14 6 0 0.900360 -0.771741 1.508017 15 6 0 0.900203 0.770928 1.508503 16 1 0 1.602558 2.509369 0.375840 17 1 0 2.691308 1.223718 -1.465294 18 1 0 2.691716 -1.222294 -1.465968 19 1 0 1.603315 -2.509323 0.374409 20 1 0 -0.151100 -1.138143 1.512176 21 1 0 1.352168 1.137748 2.453319 22 1 0 -0.151328 1.137111 1.513019 23 1 0 1.352285 -1.139063 2.452656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.406020 0.000000 3 C 2.290506 1.457218 0.000000 4 C 1.344461 2.261113 2.290506 0.000000 5 H 1.068168 2.068565 3.262133 2.244566 0.000000 6 H 3.017960 2.083948 1.097051 3.017961 3.921620 7 H 2.978642 2.083443 1.097970 2.978643 3.884805 8 H 2.244566 3.322583 3.262133 1.068168 2.898630 9 O 2.261114 2.332341 1.457218 1.406021 3.322583 10 C 3.196934 3.578919 4.355101 3.746951 3.052535 11 C 3.303945 4.143498 4.866273 3.589084 3.071389 12 C 3.589104 4.536383 4.866400 3.304027 3.697374 13 C 3.747043 4.408639 4.355348 3.196969 4.189583 14 C 3.676556 3.841698 3.673293 3.382642 4.238728 15 C 3.382787 3.340710 3.673210 3.676489 3.673652 16 H 3.617810 3.815394 4.819436 4.453734 3.243111 17 H 3.795269 4.763303 5.657434 4.206328 3.280445 18 H 4.206352 5.328757 5.657635 3.795443 4.225123 19 H 4.453871 5.124972 4.819851 3.617914 5.006504 20 H 3.423595 3.393475 2.851645 2.942992 4.216659 21 H 4.441437 4.238554 4.526717 4.773508 4.667874 22 H 2.943311 2.491798 2.851540 3.423632 3.344655 23 H 4.773566 4.824477 4.526743 4.441258 5.328031 6 7 8 9 10 6 H 0.000000 7 H 1.863351 0.000000 8 H 3.921622 3.884805 0.000000 9 O 2.083949 2.083443 2.068566 0.000000 10 C 4.235032 5.387031 4.189535 4.408424 0.000000 11 C 4.942303 5.878780 3.697424 4.536322 1.341547 12 C 4.942456 5.878899 3.071465 4.143643 2.439767 13 C 4.235359 5.387255 3.052435 3.579066 2.840907 14 C 3.226518 4.746579 3.673363 3.340556 2.574923 15 C 3.226351 4.746516 4.238603 3.841493 1.499217 16 H 4.706821 5.769244 5.006454 5.124656 1.089077 17 H 5.850632 6.603629 4.225234 5.328690 2.129492 18 H 5.850863 6.603828 3.280667 4.763578 3.388750 19 H 4.707358 5.769638 3.243028 3.815704 3.929850 20 H 2.372518 3.860987 3.344150 2.491501 3.311729 21 H 3.892395 5.559790 5.327885 4.824286 2.131737 22 H 2.372190 3.860920 4.216643 3.393272 2.122273 23 H 3.892506 5.559789 4.667543 4.238323 3.318553 11 12 13 14 15 11 C 0.000000 12 C 1.461757 0.000000 13 C 2.439768 1.341547 0.000000 14 C 2.918393 2.502401 1.499216 0.000000 15 C 2.502401 2.918393 2.574922 1.542669 0.000000 16 H 2.128288 3.444665 3.929851 3.541269 2.190526 17 H 1.087349 2.181240 3.388751 4.003740 3.500935 18 H 2.181239 1.087350 2.129492 3.500935 4.003739 19 H 3.444665 2.128288 1.089077 2.190526 3.541268 20 H 3.685849 3.203089 2.122268 1.113480 2.179404 21 H 3.226563 3.706574 3.318471 2.178044 1.109733 22 H 3.203145 3.685942 3.311809 2.179401 1.113476 23 H 3.706666 3.226619 2.131743 1.109732 2.178042 16 17 18 19 20 16 H 0.000000 17 H 2.495606 0.000000 18 H 4.301608 2.446012 0.000000 19 H 5.018692 4.301608 2.495606 0.000000 20 H 4.203679 4.745841 4.118013 2.500524 0.000000 21 H 2.501991 4.142007 4.767075 4.205481 2.885350 22 H 2.500477 4.118062 4.745952 4.203771 2.275254 23 H 4.205574 4.767185 4.142055 2.501948 1.773322 21 22 23 21 H 0.000000 22 H 1.773320 0.000000 23 H 2.276811 2.885262 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7599885 0.8470781 0.8157365 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 366.8872331828 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_PM6_EXO_IRC.chk" B after Tr= 0.000395 0.000000 0.000058 Rot= 1.000000 0.000000 0.000024 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.573018028581E-01 A.U. after 10 cycles NFock= 9 Conv=0.39D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.97D-04 Max=5.52D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.35D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.09D-05 Max=1.03D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.74D-06 Max=2.03D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.00D-07 Max=4.07D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.73D-08 Max=6.94D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.47D-08 Max=1.49D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.40D-09 Max=2.53D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000484898 0.000001068 0.000026002 2 8 -0.000865682 -0.000000491 -0.000166408 3 6 -0.000645710 -0.000000067 -0.000118421 4 6 -0.000484888 -0.000001129 0.000025969 5 1 -0.000035184 -0.000000455 0.000008167 6 1 -0.000052443 -0.000000006 -0.000009788 7 1 -0.000053922 -0.000000006 -0.000008969 8 1 -0.000035183 0.000000452 0.000008161 9 8 -0.000865640 0.000000366 -0.000166462 10 6 0.000554085 -0.000001624 0.000078023 11 6 0.000701294 0.000001579 0.000167007 12 6 0.000701443 -0.000001582 0.000167148 13 6 0.000554119 0.000001702 0.000078157 14 6 0.000343868 -0.000002063 -0.000054065 15 6 0.000344372 0.000002194 -0.000053792 16 1 0.000048493 -0.000000384 0.000007950 17 1 0.000069346 -0.000000613 0.000022436 18 1 0.000069380 0.000000611 0.000022475 19 1 0.000048512 0.000000393 0.000007978 20 1 0.000031975 0.000001704 -0.000020448 21 1 0.000012407 -0.000000427 -0.000000380 22 1 0.000032001 -0.000001615 -0.000020329 23 1 0.000012257 0.000000394 -0.000000412 ------------------------------------------------------------------- Cartesian Forces: Max 0.000865682 RMS 0.000252305 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 35 Maximum DWI gradient std dev = 0.002207214 at pt 13 Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25764 NET REACTION COORDINATE UP TO THIS POINT = 9.01837 # 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 -1.066350 0.672411 -1.247668 2 8 0 -1.925892 1.166126 -0.250563 3 6 0 -2.524449 -0.000204 0.385779 4 6 0 -1.066248 -0.672046 -1.247896 5 1 0 -0.572335 1.449609 -1.788904 6 1 0 -2.244811 -0.000360 1.446595 7 1 0 -3.600652 -0.000251 0.168339 8 1 0 -0.572113 -1.448986 -1.789393 9 8 0 -1.925712 -1.166229 -0.250954 10 6 0 1.615278 1.420494 0.356844 11 6 0 2.202315 0.731278 -0.633140 12 6 0 2.202546 -0.730479 -0.633549 13 6 0 1.615694 -1.420435 0.356028 14 6 0 0.906566 -0.771742 1.506659 15 6 0 0.906419 0.770932 1.507150 16 1 0 1.613446 2.509374 0.377367 17 1 0 2.707702 1.223706 -1.460462 18 1 0 2.708120 -1.222283 -1.461128 19 1 0 1.614208 -2.509327 0.375942 20 1 0 -0.145040 -1.137791 1.506861 21 1 0 1.354795 1.137784 2.453666 22 1 0 -0.145253 1.136778 1.507733 23 1 0 1.354879 -1.139110 2.453003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.405981 0.000000 3 C 2.290548 1.457233 0.000000 4 C 1.344458 2.261092 2.290549 0.000000 5 H 1.068187 2.068567 3.262200 2.244562 0.000000 6 H 3.016694 2.083926 1.097054 3.016696 3.920209 7 H 2.979973 2.083443 1.097950 2.979973 3.886335 8 H 2.244563 3.322578 3.262201 1.068187 2.898595 9 O 2.261092 2.332355 1.457233 1.405983 3.322578 10 C 3.213288 3.601879 4.376821 3.760917 3.064430 11 C 3.326452 4.168638 4.890353 3.609812 3.090383 12 C 3.609837 4.559363 4.890482 3.326537 3.713164 13 C 3.761012 4.427311 4.377068 3.213327 4.198256 14 C 3.682974 3.855643 3.691003 3.389617 4.240552 15 C 3.389771 3.356743 3.690932 3.682917 3.675770 16 H 3.632696 3.837385 4.839445 4.465834 3.254760 17 H 3.820036 4.789297 5.681722 4.228683 3.304171 18 H 4.228718 5.352012 5.681929 3.820220 4.243563 19 H 4.465978 5.141378 4.839863 3.632808 5.014050 20 H 3.422437 3.401178 2.865748 2.941807 4.211803 21 H 4.447290 4.251654 4.540892 4.778963 4.670167 22 H 2.942157 2.502627 2.865672 3.422509 3.338873 23 H 4.779009 4.835994 4.540892 4.447095 5.330046 6 7 8 9 10 6 H 0.000000 7 H 1.863396 0.000000 8 H 3.920211 3.886335 0.000000 9 O 2.083926 2.083444 2.068568 0.000000 10 C 4.255194 5.409250 4.198206 4.427094 0.000000 11 C 4.963619 5.903552 3.713209 4.559298 1.341528 12 C 4.963774 5.903674 3.090463 4.168785 2.439764 13 C 4.255520 5.409475 3.064334 3.602027 2.840930 14 C 3.244968 4.764590 3.675474 3.356578 2.574927 15 C 3.244813 4.764539 4.240435 3.855449 1.499206 16 H 4.725268 5.790400 5.013993 5.141058 1.089075 17 H 5.871686 6.629208 4.243662 5.351936 2.129487 18 H 5.871922 6.629414 3.304403 4.789578 3.388745 19 H 4.725806 5.790797 3.254689 3.837700 3.929868 20 H 2.388811 3.876454 3.338342 2.502302 3.311508 21 H 3.907266 5.574433 5.329906 4.835821 2.131769 22 H 2.388506 3.876415 4.211819 3.401007 2.122384 23 H 3.907348 5.574404 4.669823 4.251399 3.318624 11 12 13 14 15 11 C 0.000000 12 C 1.461757 0.000000 13 C 2.439764 1.341529 0.000000 14 C 2.918351 2.502350 1.499205 0.000000 15 C 2.502351 2.918351 2.574926 1.542674 0.000000 16 H 2.128266 3.444653 3.929868 3.541286 2.190543 17 H 1.087365 2.181240 3.388746 4.003712 3.500906 18 H 2.181239 1.087365 2.129487 3.500906 4.003711 19 H 3.444653 2.128265 1.089074 2.190543 3.541284 20 H 3.685526 3.202877 2.122378 1.113493 2.179172 21 H 3.226749 3.706748 3.318530 2.178077 1.109736 22 H 3.202943 3.685634 3.311601 2.179168 1.113490 23 H 3.706855 3.226813 2.131777 1.109734 2.178075 16 17 18 19 20 16 H 0.000000 17 H 2.495586 0.000000 18 H 4.301586 2.445989 0.000000 19 H 5.018701 4.301586 2.495586 0.000000 20 H 4.203551 4.745505 4.117842 2.501009 0.000000 21 H 2.501835 4.142238 4.767286 4.205431 2.885166 22 H 2.500954 4.117899 4.745634 4.203657 2.274569 23 H 4.205539 4.767414 4.142294 2.501785 1.773398 21 22 23 21 H 0.000000 22 H 1.773397 0.000000 23 H 2.276894 2.885064 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7624505 0.8395270 0.8082131 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 366.4254131944 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_PM6_EXO_IRC.chk" B after Tr= 0.000370 0.000000 0.000025 Rot= 1.000000 0.000000 0.000037 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.574481588344E-01 A.U. after 10 cycles NFock= 9 Conv=0.45D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.96D-04 Max=5.48D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.33D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.03D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.72D-06 Max=2.01D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.97D-07 Max=4.07D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.59D-08 Max=6.76D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.45D-08 Max=1.48D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.38D-09 Max=2.51D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000411349 0.000001076 0.000062252 2 8 -0.000772124 -0.000001084 -0.000125608 3 6 -0.000607570 -0.000000062 -0.000117218 4 6 -0.000411334 -0.000001128 0.000062222 5 1 -0.000028733 -0.000000673 0.000011993 6 1 -0.000053602 -0.000000006 -0.000008319 7 1 -0.000050010 -0.000000005 -0.000013328 8 1 -0.000028732 0.000000670 0.000011987 9 8 -0.000772074 0.000000972 -0.000125655 10 6 0.000492727 -0.000003301 0.000051221 11 6 0.000653289 0.000002642 0.000151428 12 6 0.000653460 -0.000002652 0.000151581 13 6 0.000492797 0.000003373 0.000051381 14 6 0.000279258 -0.000002522 -0.000083300 15 6 0.000279747 0.000002634 -0.000083025 16 1 0.000042630 -0.000000497 0.000005407 17 1 0.000065565 -0.000000810 0.000022243 18 1 0.000065600 0.000000809 0.000022286 19 1 0.000042655 0.000000505 0.000005439 20 1 0.000027297 0.000001642 -0.000022991 21 1 0.000006673 -0.000000637 -0.000003542 22 1 0.000027312 -0.000001553 -0.000022871 23 1 0.000006520 0.000000607 -0.000003583 ------------------------------------------------------------------- Cartesian Forces: Max 0.000772124 RMS 0.000226412 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000028 at pt 37 Maximum DWI gradient std dev = 0.003039397 at pt 13 Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25763 NET REACTION COORDINATE UP TO THIS POINT = 9.27600 # 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 -1.074686 0.672409 -1.246022 2 8 0 -1.938082 1.166128 -0.252299 3 6 0 -2.537497 -0.000205 0.383265 4 6 0 -1.074583 -0.672045 -1.246251 5 1 0 -0.578748 1.449592 -1.785559 6 1 0 -2.259147 -0.000362 1.444422 7 1 0 -3.613397 -0.000252 0.164408 8 1 0 -0.578526 -1.448969 -1.786050 9 8 0 -1.937901 -1.166233 -0.252691 10 6 0 1.625577 1.420505 0.357729 11 6 0 2.216329 0.731278 -0.630014 12 6 0 2.216564 -0.730479 -0.630420 13 6 0 1.625995 -1.420445 0.356917 14 6 0 0.912099 -0.771743 1.504578 15 6 0 0.911962 0.770936 1.505075 16 1 0 1.624076 2.509379 0.378460 17 1 0 2.724985 1.223695 -1.455357 18 1 0 2.725415 -1.222273 -1.456014 19 1 0 1.624846 -2.509330 0.377043 20 1 0 -0.139631 -1.137465 1.500408 21 1 0 1.356347 1.137810 2.453467 22 1 0 -0.139830 1.136471 1.501310 23 1 0 1.356394 -1.139148 2.452804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.405950 0.000000 3 C 2.290590 1.457249 0.000000 4 C 1.344454 2.261073 2.290591 0.000000 5 H 1.068207 2.068580 3.262270 2.244560 0.000000 6 H 3.015636 2.083902 1.097056 3.015638 3.919041 7 H 2.981081 2.083452 1.097934 2.981081 3.887610 8 H 2.244560 3.322577 3.262271 1.068207 2.898561 9 O 2.261073 2.332362 1.457250 1.405952 3.322577 10 C 3.228481 3.624432 4.398893 3.773908 3.074668 11 C 3.348687 4.194149 4.915350 3.630312 3.108651 12 C 3.630343 4.582704 4.915481 3.348777 3.728381 13 C 3.774007 4.445689 4.399141 3.228524 4.205735 14 C 3.687640 3.868526 3.708413 3.394687 4.240513 15 C 3.394851 3.371542 3.708354 3.687594 3.675740 16 H 3.646466 3.858905 4.859704 4.477041 3.264745 17 H 3.845158 4.816104 5.707205 4.251385 3.327870 18 H 4.251433 5.376020 5.707420 3.845352 4.262037 19 H 4.477195 5.157472 4.860128 3.646589 5.020531 20 H 3.419481 3.407778 2.879432 2.938517 4.205147 21 H 4.451150 4.263242 4.554430 4.782563 4.670240 22 H 2.938902 2.511919 2.879387 3.419588 3.330796 23 H 4.782594 4.846180 4.554401 4.450937 5.330110 6 7 8 9 10 6 H 0.000000 7 H 1.863446 0.000000 8 H 3.919043 3.887610 0.000000 9 O 2.083902 2.083452 2.068581 0.000000 10 C 4.276780 5.431646 4.205680 4.445470 0.000000 11 C 4.986830 5.928908 3.728419 4.582635 1.341514 12 C 4.986986 5.929033 3.108736 4.194298 2.439761 13 C 4.277106 5.431873 3.074579 3.624582 2.840950 14 C 3.264269 4.782402 3.675436 3.371366 2.574930 15 C 3.264126 4.782364 4.240405 3.868344 1.499196 16 H 4.744944 5.811643 5.020465 5.157145 1.089072 17 H 5.894795 6.655583 4.262122 5.375934 2.129487 18 H 5.895037 6.655798 3.328114 4.816393 3.388744 19 H 4.745485 5.812046 3.264688 3.859227 3.929883 20 H 2.405927 3.891683 3.330235 2.511564 3.311327 21 H 3.922423 5.588679 5.329978 4.846026 2.131788 22 H 2.405646 3.891673 4.205198 3.407642 2.122525 23 H 3.922475 5.588620 4.669881 4.262959 3.318677 11 12 13 14 15 11 C 0.000000 12 C 1.461757 0.000000 13 C 2.439762 1.341514 0.000000 14 C 2.918317 2.502309 1.499196 0.000000 15 C 2.502309 2.918317 2.574929 1.542679 0.000000 16 H 2.128245 3.444642 3.929883 3.541301 2.190560 17 H 1.087380 2.181240 3.388745 4.003692 3.500886 18 H 2.181240 1.087381 2.129487 3.500885 4.003691 19 H 3.444642 2.128245 1.089072 2.190560 3.541300 20 H 3.685301 3.202768 2.122519 1.113511 2.178960 21 H 3.226871 3.706863 3.318569 2.178105 1.109739 22 H 3.202844 3.685426 3.311433 2.178955 1.113506 23 H 3.706987 3.226945 2.131797 1.109738 2.178102 16 17 18 19 20 16 H 0.000000 17 H 2.495570 0.000000 18 H 4.301566 2.445969 0.000000 19 H 5.018709 4.301567 2.495569 0.000000 20 H 4.203439 4.745277 4.117780 2.501468 0.000000 21 H 2.501707 4.142397 4.767429 4.205384 2.884987 22 H 2.501405 4.117845 4.745426 4.203561 2.273936 23 H 4.205509 4.767577 4.142462 2.501650 1.773458 21 22 23 21 H 0.000000 22 H 1.773457 0.000000 23 H 2.276957 2.884869 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7655095 0.8322428 0.8008301 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 365.9852239018 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_PM6_EXO_IRC.chk" B after Tr= 0.000344 0.000000 -0.000008 Rot= 1.000000 0.000000 0.000049 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.575803242477E-01 A.U. after 10 cycles NFock= 9 Conv=0.48D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.95D-04 Max=5.45D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.31D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.71D-06 Max=1.99D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.93D-07 Max=4.09D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.45D-08 Max=6.59D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.42D-08 Max=1.47D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.37D-09 Max=2.49D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000348526 0.000001066 0.000091525 2 8 -0.000689850 -0.000001841 -0.000092171 3 6 -0.000569710 -0.000000055 -0.000114398 4 6 -0.000348509 -0.000001107 0.000091495 5 1 -0.000023368 -0.000000930 0.000015157 6 1 -0.000053828 -0.000000005 -0.000007628 7 1 -0.000045729 -0.000000005 -0.000016337 8 1 -0.000023366 0.000000927 0.000015152 9 8 -0.000689792 0.000001741 -0.000092211 10 6 0.000439379 -0.000005169 0.000029148 11 6 0.000608299 0.000003854 0.000138401 12 6 0.000608494 -0.000003871 0.000138569 13 6 0.000439486 0.000005235 0.000029338 14 6 0.000223739 -0.000003081 -0.000107353 15 6 0.000224213 0.000003172 -0.000107075 16 1 0.000037643 -0.000000649 0.000003384 17 1 0.000061753 -0.000001046 0.000022252 18 1 0.000061790 0.000001046 0.000022302 19 1 0.000037673 0.000000657 0.000003421 20 1 0.000023549 0.000001651 -0.000025083 21 1 0.000001633 -0.000000862 -0.000006437 22 1 0.000023551 -0.000001562 -0.000024962 23 1 0.000001476 0.000000834 -0.000006488 ------------------------------------------------------------------- Cartesian Forces: Max 0.000689850 RMS 0.000204189 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 = 0.000000022 at pt 45 Maximum DWI gradient std dev = 0.004186729 at pt 17 Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25763 NET REACTION COORDINATE UP TO THIS POINT = 9.53363 # 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 -1.082431 0.672407 -1.243600 2 8 0 -1.950104 1.166128 -0.253646 3 6 0 -2.550958 -0.000207 0.380597 4 6 0 -1.082327 -0.672044 -1.243830 5 1 0 -0.584314 1.449574 -1.781191 6 1 0 -2.274854 -0.000364 1.442342 7 1 0 -3.626357 -0.000253 0.159349 8 1 0 -0.584091 -1.448952 -1.781683 9 8 0 -1.949921 -1.166234 -0.254038 10 6 0 1.635688 1.420514 0.358243 11 6 0 2.230723 0.731278 -0.626904 12 6 0 2.230964 -0.730479 -0.627305 13 6 0 1.636109 -1.420453 0.357434 14 6 0 0.916929 -0.771744 1.501777 15 6 0 0.916805 0.770940 1.502281 16 1 0 1.634435 2.509383 0.379141 17 1 0 2.743076 1.223685 -1.449983 18 1 0 2.743520 -1.222264 -1.450630 19 1 0 1.635216 -2.509333 0.377734 20 1 0 -0.134898 -1.137163 1.492807 21 1 0 1.356786 1.137826 2.452724 22 1 0 -0.135081 1.136191 1.493745 23 1 0 1.356793 -1.139178 2.452061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.405925 0.000000 3 C 2.290633 1.457267 0.000000 4 C 1.344451 2.261056 2.290634 0.000000 5 H 1.068229 2.068602 3.262343 2.244557 0.000000 6 H 3.014761 2.083877 1.097058 3.014763 3.918088 7 H 2.981996 2.083467 1.097922 2.981996 3.888665 8 H 2.244558 3.322579 3.262344 1.068228 2.898526 9 O 2.261056 2.332362 1.457267 1.405927 3.322579 10 C 3.242489 3.646508 4.421193 3.785900 3.083250 11 C 3.370574 4.219920 4.941114 3.650508 3.126142 12 C 3.650547 4.606307 4.941249 3.370670 3.742976 13 C 3.786005 4.463714 4.421444 3.242539 4.212013 14 C 3.690543 3.880301 3.725394 3.397841 4.238616 15 C 3.398016 3.385058 3.725348 3.690509 3.673566 16 H 3.659116 3.879906 4.880119 4.487350 3.273083 17 H 3.870530 4.843601 5.733736 4.274342 3.351455 18 H 4.274405 5.400675 5.733961 3.870738 4.280475 19 H 4.487516 5.173217 4.880551 3.659254 5.025954 20 H 3.414717 3.413242 2.892581 2.933111 4.196695 21 H 4.453000 4.273261 4.567198 4.784288 4.668093 22 H 2.933534 2.519639 2.892570 3.414865 3.320425 23 H 4.784304 4.854982 4.567137 4.452767 5.328223 6 7 8 9 10 6 H 0.000000 7 H 1.863500 0.000000 8 H 3.918090 3.888665 0.000000 9 O 2.083877 2.083468 2.068604 0.000000 10 C 4.299593 5.454104 4.211952 4.463491 0.000000 11 C 5.011717 5.954722 3.743006 4.606232 1.341502 12 C 5.011876 5.954852 3.126232 4.220072 2.439760 13 C 4.299920 5.454333 3.083168 3.646661 2.840967 14 C 3.284211 4.799871 3.673252 3.384870 2.574933 15 C 3.284081 4.799846 4.238517 3.880131 1.499188 16 H 4.765686 5.832882 5.025876 5.172880 1.089070 17 H 5.919752 6.682638 4.280543 5.400576 2.129491 18 H 5.920000 6.682864 3.351712 4.843899 3.388745 19 H 4.766232 5.833294 3.273044 3.880240 3.929896 20 H 2.423689 3.906528 3.319831 2.519250 3.311182 21 H 3.937659 5.602366 5.328098 4.854850 2.131795 22 H 2.423433 3.906549 4.196784 3.413144 2.122693 23 H 3.937676 5.602273 4.667717 4.272946 3.318717 11 12 13 14 15 11 C 0.000000 12 C 1.461757 0.000000 13 C 2.439761 1.341502 0.000000 14 C 2.918289 2.502275 1.499187 0.000000 15 C 2.502276 2.918289 2.574932 1.542684 0.000000 16 H 2.128225 3.444631 3.929896 3.541316 2.190576 17 H 1.087396 2.181241 3.388746 4.003678 3.500873 18 H 2.181241 1.087396 2.129491 3.500872 4.003678 19 H 3.444632 2.128225 1.089070 2.190576 3.541315 20 H 3.685161 3.202745 2.122685 1.113532 2.178767 21 H 3.226942 3.706930 3.318592 2.178126 1.109744 22 H 3.202832 3.685305 3.311305 2.178762 1.113527 23 H 3.707072 3.227028 2.131806 1.109742 2.178123 16 17 18 19 20 16 H 0.000000 17 H 2.495556 0.000000 18 H 4.301549 2.445949 0.000000 19 H 5.018716 4.301549 2.495556 0.000000 20 H 4.203343 4.745140 4.117810 2.501908 0.000000 21 H 2.501601 4.142499 4.767518 4.205339 2.884812 22 H 2.501836 4.117885 4.745312 4.203483 2.273354 23 H 4.205482 4.767688 4.142573 2.501535 1.773504 21 22 23 21 H 0.000000 22 H 1.773503 0.000000 23 H 2.277004 2.884677 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7691577 0.8252464 0.7936152 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 365.5682546699 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_PM6_EXO_IRC.chk" B after Tr= 0.000318 0.000000 -0.000039 Rot= 1.000000 0.000000 0.000061 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.577003572493E-01 A.U. after 10 cycles NFock= 9 Conv=0.55D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.93D-04 Max=5.41D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.29D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.71D-06 Max=1.98D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.90D-07 Max=4.10D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 44 RMS=7.35D-08 Max=6.42D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.40D-08 Max=1.46D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.35D-09 Max=2.48D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000295538 0.000001051 0.000114287 2 8 -0.000617549 -0.000002724 -0.000065139 3 6 -0.000532353 -0.000000048 -0.000110371 4 6 -0.000295519 -0.000001078 0.000114255 5 1 -0.000019010 -0.000001213 0.000017675 6 1 -0.000053291 -0.000000005 -0.000007577 7 1 -0.000041192 -0.000000004 -0.000018223 8 1 -0.000019006 0.000001211 0.000017670 9 8 -0.000617484 0.000002637 -0.000065176 10 6 0.000392881 -0.000007189 0.000011142 11 6 0.000566232 0.000005174 0.000127757 12 6 0.000566451 -0.000005200 0.000127936 13 6 0.000393025 0.000007246 0.000011365 14 6 0.000176722 -0.000003713 -0.000126500 15 6 0.000177183 0.000003780 -0.000126223 16 1 0.000033355 -0.000000827 0.000001776 17 1 0.000057938 -0.000001311 0.000022438 18 1 0.000057976 0.000001312 0.000022496 19 1 0.000033392 0.000000835 0.000001818 20 1 0.000020655 0.000001704 -0.000026655 21 1 -0.000002673 -0.000001097 -0.000009078 22 1 0.000020642 -0.000001614 -0.000026532 23 1 -0.000002835 0.000001074 -0.000009140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000617549 RMS 0.000185106 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 47 Maximum DWI gradient std dev = 0.005679557 at pt 17 Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25764 NET REACTION COORDINATE UP TO THIS POINT = 9.79127 # 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 -1.089592 0.672405 -1.240450 2 8 0 -1.961921 1.166125 -0.254624 3 6 0 -2.564725 -0.000208 0.377812 4 6 0 -1.089488 -0.672042 -1.240680 5 1 0 -0.589062 1.449556 -1.775864 6 1 0 -2.291715 -0.000365 1.440359 7 1 0 -3.639440 -0.000254 0.153313 8 1 0 -0.588838 -1.448933 -1.776358 9 8 0 -1.961737 -1.166233 -0.255016 10 6 0 1.645582 1.420522 0.358403 11 6 0 2.245430 0.731278 -0.623803 12 6 0 2.245677 -0.730479 -0.624200 13 6 0 1.646009 -1.420459 0.357599 14 6 0 0.921057 -0.771745 1.498281 15 6 0 0.920944 0.770944 1.498792 16 1 0 1.644508 2.509387 0.379435 17 1 0 2.761879 1.223675 -1.444345 18 1 0 2.762339 -1.222256 -1.444979 19 1 0 1.645303 -2.509335 0.378040 20 1 0 -0.130837 -1.136885 1.484101 21 1 0 1.356123 1.137834 2.451449 22 1 0 -0.131003 1.135935 1.485077 23 1 0 1.356086 -1.139200 2.450786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.405906 0.000000 3 C 2.290676 1.457285 0.000000 4 C 1.344447 2.261041 2.290678 0.000000 5 H 1.068252 2.068634 3.262419 2.244555 0.000000 6 H 3.014043 2.083850 1.097060 3.014046 3.917319 7 H 2.982745 2.083488 1.097913 2.982745 3.889534 8 H 2.244555 3.322584 3.262420 1.068252 2.898490 9 O 2.261041 2.332359 1.457286 1.405908 3.322584 10 C 3.255332 3.668051 4.443595 3.796907 3.090238 11 C 3.392063 4.245843 4.967484 3.670357 3.142851 12 C 3.670404 4.630073 4.967624 3.392166 3.756944 13 C 3.797019 4.481339 4.443850 3.255391 4.217131 14 C 3.691737 3.890961 3.741844 3.399138 4.234933 15 C 3.399326 3.397285 3.741812 3.691714 3.669333 16 H 3.670672 3.900348 4.900583 4.496776 3.279846 17 H 3.896063 4.871656 5.761151 4.297471 3.374868 18 H 4.297552 5.425859 5.761388 3.896287 4.298832 19 H 4.496958 5.188578 4.901026 3.670829 5.030359 20 H 3.408214 3.417585 2.905120 2.925666 4.186528 21 H 4.452894 4.281711 4.579100 4.784191 4.663806 22 H 2.926132 2.525813 2.905144 3.408405 3.307856 23 H 4.784191 4.862400 4.579005 4.452639 5.324456 6 7 8 9 10 6 H 0.000000 7 H 1.863559 0.000000 8 H 3.917322 3.889534 0.000000 9 O 2.083850 2.083489 2.068635 0.000000 10 C 4.323408 5.476507 4.217062 4.481109 0.000000 11 C 5.038030 5.980865 3.756964 4.629990 1.341493 12 C 5.038193 5.980999 3.142948 4.245999 2.439760 13 C 4.323737 5.476741 3.090166 3.668209 2.840982 14 C 3.304585 4.816873 3.669009 3.397083 2.574936 15 C 3.304468 4.816863 4.234844 3.890803 1.499180 16 H 4.787303 5.854019 5.030266 5.188229 1.089068 17 H 5.946310 6.710246 4.298881 5.425746 2.129499 18 H 5.946567 6.710485 3.375142 4.871965 3.388747 19 H 4.787856 5.854443 3.279828 3.900695 3.929907 20 H 2.441922 3.920870 3.307224 2.525388 3.311072 21 H 3.952787 5.615366 5.324340 4.862292 2.131793 22 H 2.441691 3.920925 4.186659 3.417527 2.122885 23 H 3.952766 5.615235 4.663412 4.281361 3.318743 11 12 13 14 15 11 C 0.000000 12 C 1.461758 0.000000 13 C 2.439760 1.341493 0.000000 14 C 2.918267 2.502248 1.499180 0.000000 15 C 2.502248 2.918267 2.574934 1.542689 0.000000 16 H 2.128207 3.444622 3.929907 3.541331 2.190591 17 H 1.087411 2.181243 3.388749 4.003670 3.500866 18 H 2.181243 1.087411 2.129499 3.500865 4.003670 19 H 3.444622 2.128206 1.089068 2.190592 3.541329 20 H 3.685097 3.202798 2.122876 1.113557 2.178594 21 H 3.226969 3.706955 3.318600 2.178143 1.109750 22 H 3.202898 3.685262 3.311212 2.178588 1.113552 23 H 3.707118 3.227067 2.131805 1.109748 2.178139 16 17 18 19 20 16 H 0.000000 17 H 2.495545 0.000000 18 H 4.301534 2.445932 0.000000 19 H 5.018723 4.301534 2.495544 0.000000 20 H 4.203265 4.745087 4.117920 2.502331 0.000000 21 H 2.501513 4.142551 4.767559 4.205294 2.884643 22 H 2.502250 4.118006 4.745284 4.203426 2.272820 23 H 4.205457 4.767754 4.142635 2.501438 1.773535 21 22 23 21 H 0.000000 22 H 1.773534 0.000000 23 H 2.277035 2.884487 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7733722 0.8185483 0.7865890 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 365.1752190815 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_PM6_EXO_IRC.chk" B after Tr= 0.000292 0.000000 -0.000069 Rot= 1.000000 0.000000 0.000072 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.578099670749E-01 A.U. after 10 cycles NFock= 9 Conv=0.64D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.92D-04 Max=5.38D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.28D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.70D-06 Max=1.96D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.88D-07 Max=4.13D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.30D-08 Max=6.33D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.38D-08 Max=1.44D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.34D-09 Max=2.46D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000251456 0.000001030 0.000130951 2 8 -0.000553952 -0.000003663 -0.000043621 3 6 -0.000495693 -0.000000043 -0.000105465 4 6 -0.000251434 -0.000001043 0.000130920 5 1 -0.000015562 -0.000001501 0.000019554 6 1 -0.000052124 -0.000000005 -0.000007986 7 1 -0.000036553 -0.000000003 -0.000019193 8 1 -0.000015558 0.000001500 0.000019548 9 8 -0.000553878 0.000003593 -0.000043661 10 6 0.000352297 -0.000009292 -0.000003311 11 6 0.000526813 0.000006567 0.000119210 12 6 0.000527060 -0.000006605 0.000119406 13 6 0.000352474 0.000009342 -0.000003051 14 6 0.000137575 -0.000004379 -0.000141011 15 6 0.000138020 0.000004420 -0.000140729 16 1 0.000029644 -0.000001019 0.000000511 17 1 0.000054129 -0.000001594 0.000022752 18 1 0.000054167 0.000001598 0.000022817 19 1 0.000029685 0.000001027 0.000000558 20 1 0.000018505 0.000001774 -0.000027676 21 1 -0.000006233 -0.000001336 -0.000011447 22 1 0.000018475 -0.000001685 -0.000027552 23 1 -0.000006401 0.000001316 -0.000011523 ------------------------------------------------------------------- Cartesian Forces: Max 0.000553952 RMS 0.000168633 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 = 0.000000017 at pt 16 Maximum DWI gradient std dev = 0.007512905 at pt 17 Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25765 NET REACTION COORDINATE UP TO THIS POINT = 10.04892 # 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 -1.096206 0.672403 -1.236644 2 8 0 -1.973508 1.166121 -0.255261 3 6 0 -2.578694 -0.000209 0.374947 4 6 0 -1.096101 -0.672040 -1.236875 5 1 0 -0.593064 1.449537 -1.769677 6 1 0 -2.309504 -0.000367 1.438470 7 1 0 -3.652561 -0.000255 0.146462 8 1 0 -0.592838 -1.448914 -1.770173 9 8 0 -1.973322 -1.166231 -0.255655 10 6 0 1.655244 1.420529 0.358237 11 6 0 2.260383 0.731278 -0.620703 12 6 0 2.260638 -0.730480 -0.621093 13 6 0 1.655677 -1.420465 0.357440 14 6 0 0.924508 -0.771746 1.494135 15 6 0 0.924408 0.770947 1.494654 16 1 0 1.654283 2.509390 0.379371 17 1 0 2.781293 1.223666 -1.438445 18 1 0 2.781772 -1.222250 -1.439065 19 1 0 1.655095 -2.509338 0.377992 20 1 0 -0.127415 -1.136632 1.474369 21 1 0 1.354415 1.137833 2.449666 22 1 0 -0.127563 1.135704 1.475388 23 1 0 1.354329 -1.139215 2.449003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.405891 0.000000 3 C 2.290721 1.457305 0.000000 4 C 1.344443 2.261027 2.290722 0.000000 5 H 1.068276 2.068673 3.262499 2.244552 0.000000 6 H 3.013461 2.083822 1.097062 3.013463 3.916707 7 H 2.983354 2.083515 1.097905 2.983354 3.890245 8 H 2.244552 3.322592 3.262500 1.068276 2.898451 9 O 2.261028 2.332352 1.457305 1.405893 3.322592 10 C 3.267080 3.689030 4.465982 3.806983 3.095762 11 C 3.413142 4.271823 4.994303 3.689845 3.158828 12 C 3.689903 4.653915 4.994449 3.413253 3.770323 13 C 3.807106 4.498535 4.466243 3.267149 4.221182 14 C 3.691341 3.900539 3.757695 3.398708 4.229608 15 C 3.398909 3.408267 3.757678 3.691330 3.663204 16 H 3.681198 3.920204 4.920996 4.505370 3.285158 17 H 3.921685 4.900140 5.789276 4.320708 3.398090 18 H 4.320810 5.451458 5.789527 3.921927 4.317090 19 H 4.505572 5.203534 4.921454 3.681377 5.033825 20 H 3.400111 3.420870 2.917011 2.916341 4.174797 21 H 4.450960 4.288648 4.590092 4.782390 4.657541 22 H 2.916853 2.530530 2.917072 3.400349 3.293270 23 H 4.782371 4.868483 4.589958 4.450681 5.318951 6 7 8 9 10 6 H 0.000000 7 H 1.863622 0.000000 8 H 3.916710 3.890245 0.000000 9 O 2.083822 2.083516 2.068674 0.000000 10 C 4.347996 5.498751 4.221102 4.498297 0.000000 11 C 5.065508 6.007212 3.770330 4.653823 1.341486 12 C 5.065675 6.007353 3.158933 4.271983 2.439760 13 C 4.348329 5.498990 3.095702 3.689195 2.840994 14 C 3.325200 4.833320 3.662868 3.408049 2.574938 15 C 3.325097 4.833324 4.229529 3.900395 1.499173 16 H 4.809593 5.874961 5.033713 5.203169 1.089067 17 H 5.974204 6.738278 4.317116 5.451327 2.129509 18 H 5.974470 6.738532 3.398383 4.900462 3.388752 19 H 4.810155 5.875399 3.285167 3.920569 3.929916 20 H 2.460467 3.934634 3.292597 2.530066 3.310996 21 H 3.967659 5.627593 5.318844 4.868399 2.131781 22 H 2.460261 3.934724 4.174973 3.420853 2.123099 23 H 3.967597 5.627422 4.657126 4.288260 3.318756 11 12 13 14 15 11 C 0.000000 12 C 1.461759 0.000000 13 C 2.439761 1.341486 0.000000 14 C 2.918250 2.502226 1.499173 0.000000 15 C 2.502227 2.918250 2.574936 1.542693 0.000000 16 H 2.128189 3.444613 3.929917 3.541345 2.190607 17 H 1.087426 2.181246 3.388753 4.003666 3.500864 18 H 2.181246 1.087426 2.129510 3.500863 4.003666 19 H 3.444613 2.128189 1.089067 2.190607 3.541343 20 H 3.685105 3.202923 2.123089 1.113586 2.178440 21 H 3.226954 3.706939 3.318593 2.178154 1.109756 22 H 3.203037 3.685293 3.311156 2.178433 1.113581 23 H 3.707125 3.227065 2.131794 1.109754 2.178150 16 17 18 19 20 16 H 0.000000 17 H 2.495535 0.000000 18 H 4.301520 2.445916 0.000000 19 H 5.018728 4.301521 2.495535 0.000000 20 H 4.203206 4.745111 4.118106 2.502740 0.000000 21 H 2.501441 4.142555 4.767554 4.205247 2.884478 22 H 2.502647 4.118204 4.745336 4.203389 2.272336 23 H 4.205433 4.767776 4.142652 2.501356 1.773551 21 22 23 21 H 0.000000 22 H 1.773551 0.000000 23 H 2.277049 2.884301 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7781162 0.8121464 0.7797621 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 364.8058088527 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_PM6_EXO_IRC.chk" B after Tr= 0.000267 0.000000 -0.000095 Rot= 1.000000 0.000000 0.000081 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.579105235367E-01 A.U. after 10 cycles NFock= 9 Conv=0.72D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.91D-04 Max=5.35D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.26D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.69D-06 Max=1.95D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.85D-07 Max=4.15D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.26D-08 Max=6.25D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.36D-08 Max=1.43D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.32D-09 Max=2.44D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000215316 0.000001008 0.000141920 2 8 -0.000497875 -0.000004582 -0.000026826 3 6 -0.000459872 -0.000000040 -0.000099918 4 6 -0.000215291 -0.000001000 0.000141883 5 1 -0.000012916 -0.000001772 0.000020799 6 1 -0.000050429 -0.000000005 -0.000008661 7 1 -0.000031975 -0.000000003 -0.000019432 8 1 -0.000012912 0.000001774 0.000020792 9 8 -0.000497799 0.000004527 -0.000026868 10 6 0.000316820 -0.000011407 -0.000014620 11 6 0.000489674 0.000007979 0.000112419 12 6 0.000489946 -0.000008029 0.000112628 13 6 0.000317031 0.000011445 -0.000014320 14 6 0.000105646 -0.000005039 -0.000151126 15 6 0.000106070 0.000005052 -0.000150844 16 1 0.000026412 -0.000001216 -0.000000468 17 1 0.000050327 -0.000001882 0.000023125 18 1 0.000050366 0.000001888 0.000023199 19 1 0.000026459 0.000001223 -0.000000413 20 1 0.000016980 0.000001847 -0.000028138 21 1 -0.000009053 -0.000001569 -0.000013512 22 1 0.000016931 -0.000001756 -0.000028015 23 1 -0.000009225 0.000001554 -0.000013603 ------------------------------------------------------------------- Cartesian Forces: Max 0.000497875 RMS 0.000154263 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 = 0.000000015 at pt 16 Maximum DWI gradient std dev = 0.009627486 at pt 34 Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 10.30658 # 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 -1.102333 0.672401 -1.232274 2 8 0 -1.984854 1.166116 -0.255595 3 6 0 -2.592770 -0.000210 0.372033 4 6 0 -1.102228 -0.672037 -1.232506 5 1 0 -0.596423 1.449517 -1.762757 6 1 0 -2.327998 -0.000369 1.436667 7 1 0 -3.665645 -0.000257 0.138963 8 1 0 -0.596196 -1.448892 -1.763256 9 8 0 -1.984666 -1.166226 -0.255990 10 6 0 1.664667 1.420534 0.357783 11 6 0 2.275526 0.731278 -0.617588 12 6 0 2.275789 -0.730482 -0.617972 13 6 0 1.665109 -1.420470 0.356994 14 6 0 0.927336 -0.771746 1.489402 15 6 0 0.927249 0.770950 1.489930 16 1 0 1.663760 2.509393 0.378988 17 1 0 2.801216 1.223658 -1.432291 18 1 0 2.801718 -1.222244 -1.432893 19 1 0 1.664593 -2.509340 0.377627 20 1 0 -0.124572 -1.136403 1.463725 21 1 0 1.351756 1.137823 2.447413 22 1 0 -0.124703 1.135498 1.464790 23 1 0 1.351619 -1.139222 2.446751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.405880 0.000000 3 C 2.290766 1.457325 0.000000 4 C 1.344438 2.261015 2.290767 0.000000 5 H 1.068301 2.068718 3.262582 2.244548 0.000000 6 H 3.012992 2.083791 1.097064 3.012994 3.916227 7 H 2.983844 2.083545 1.097899 2.983844 3.890824 8 H 2.244549 3.322601 3.262583 1.068301 2.898409 9 O 2.261015 2.332342 1.457325 1.405882 3.322601 10 C 3.277846 3.709443 4.488261 3.816226 3.100009 11 C 3.433837 4.297785 5.021427 3.708994 3.174172 12 C 3.709064 4.677764 5.021581 3.433958 3.783191 13 C 3.816362 4.515298 4.488530 3.277929 4.224298 14 C 3.689531 3.909114 3.772920 3.396742 4.222842 15 C 3.396956 3.418093 3.772919 3.689532 3.655407 16 H 3.690796 3.939476 4.941275 4.513214 3.289200 17 H 3.947352 4.928933 5.817948 4.344013 3.421136 18 H 4.344139 5.477368 5.818214 3.947616 4.335260 19 H 4.513439 5.218084 4.941751 3.691004 5.036466 20 H 3.390605 3.423201 2.928264 2.905359 4.161708 21 H 4.447390 4.294185 4.600175 4.779063 4.649526 22 H 2.905921 2.533934 2.928363 3.390892 3.276917 23 H 4.779026 4.873326 4.600001 4.447084 5.311911 6 7 8 9 10 6 H 0.000000 7 H 1.863689 0.000000 8 H 3.916231 3.890823 0.000000 9 O 2.083792 2.083546 2.068720 0.000000 10 C 4.373138 5.520757 4.224206 4.515051 0.000000 11 C 5.093889 6.033658 3.783184 4.677661 1.341481 12 C 5.094061 6.033806 3.174285 4.297951 2.439761 13 C 4.373475 5.521004 3.099963 3.709616 2.841004 14 C 3.345894 4.849161 3.655060 3.417860 2.574940 15 C 3.345804 4.849180 4.222772 3.908982 1.499167 16 H 4.832362 5.895635 5.036331 5.217699 1.089066 17 H 6.003165 6.766616 4.335258 5.477216 2.129522 18 H 6.003443 6.766887 3.421451 4.929270 3.388758 19 H 4.832937 5.896092 3.289239 3.939863 3.929924 20 H 2.479192 3.947787 3.276200 2.533429 3.310953 21 H 3.982171 5.639015 5.311813 4.873269 2.131759 22 H 2.479011 3.947914 4.161930 3.423227 2.123336 23 H 3.982065 5.638800 4.649090 4.293756 3.318756 11 12 13 14 15 11 C 0.000000 12 C 1.461760 0.000000 13 C 2.439762 1.341481 0.000000 14 C 2.918237 2.502209 1.499166 0.000000 15 C 2.502210 2.918237 2.574938 1.542697 0.000000 16 H 2.128171 3.444604 3.929925 3.541358 2.190621 17 H 1.087441 2.181250 3.388759 4.003667 3.500867 18 H 2.181249 1.087441 2.129523 3.500866 4.003667 19 H 3.444604 2.128171 1.089065 2.190621 3.541355 20 H 3.685182 3.203118 2.123324 1.113617 2.178304 21 H 3.226897 3.706884 3.318571 2.178159 1.109764 22 H 3.203247 3.685395 3.311135 2.178296 1.113611 23 H 3.707094 3.227023 2.131774 1.109762 2.178154 16 17 18 19 20 16 H 0.000000 17 H 2.495526 0.000000 18 H 4.301508 2.445902 0.000000 19 H 5.018733 4.301509 2.495526 0.000000 20 H 4.203166 4.745211 4.118365 2.503133 0.000000 21 H 2.501386 4.142512 4.767503 4.205197 2.884318 22 H 2.503028 4.118476 4.745466 4.203373 2.271901 23 H 4.205409 4.767756 4.142621 2.501289 1.773552 21 22 23 21 H 0.000000 22 H 1.773552 0.000000 23 H 2.277046 2.884117 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7833408 0.8060254 0.7731343 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 364.4586652593 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_PM6_EXO_IRC.chk" B after Tr= 0.000245 0.000000 -0.000119 Rot= 1.000000 0.000000 0.000089 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.580030803619E-01 A.U. after 10 cycles NFock= 9 Conv=0.78D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.90D-04 Max=5.32D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.25D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.68D-06 Max=1.93D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.83D-07 Max=4.18D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.22D-08 Max=6.18D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.33D-08 Max=1.42D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.31D-09 Max=2.43D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000186144 0.000000986 0.000147604 2 8 -0.000448265 -0.000005402 -0.000014068 3 6 -0.000424960 -0.000000034 -0.000093892 4 6 -0.000186114 -0.000000953 0.000147562 5 1 -0.000010954 -0.000002004 0.000021423 6 1 -0.000048280 -0.000000005 -0.000009422 7 1 -0.000027607 -0.000000002 -0.000019087 8 1 -0.000010951 0.000002008 0.000021414 9 8 -0.000448185 0.000005363 -0.000014122 10 6 0.000285737 -0.000013450 -0.000023126 11 6 0.000454400 0.000009360 0.000106997 12 6 0.000454696 -0.000009420 0.000107220 13 6 0.000285983 0.000013476 -0.000022781 14 6 0.000080271 -0.000005655 -0.000157075 15 6 0.000080669 0.000005637 -0.000156800 16 1 0.000023589 -0.000001408 -0.000001199 17 1 0.000046533 -0.000002161 0.000023486 18 1 0.000046569 0.000002170 0.000023569 19 1 0.000023642 0.000001414 -0.000001138 20 1 0.000015954 0.000001905 -0.000028053 21 1 -0.000011148 -0.000001784 -0.000015236 22 1 0.000015887 -0.000001815 -0.000027933 23 1 -0.000011322 0.000001776 -0.000015342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000454696 RMS 0.000141528 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 = 0.000000011 at pt 14 Maximum DWI gradient std dev = 0.011956857 at pt 34 Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 10.56426 # 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 -1.108060 0.672399 -1.227447 2 8 0 -1.995963 1.166110 -0.255669 3 6 0 -2.606875 -0.000211 0.369099 4 6 0 -1.107954 -0.672034 -1.227681 5 1 0 -0.599272 1.449497 -1.755252 6 1 0 -2.346987 -0.000372 1.434939 7 1 0 -3.678636 -0.000258 0.130981 8 1 0 -0.599043 -1.448868 -1.755754 9 8 0 -1.995773 -1.166221 -0.256066 10 6 0 1.673865 1.420538 0.357082 11 6 0 2.290810 0.731278 -0.614442 12 6 0 2.291084 -0.730484 -0.614817 13 6 0 1.674318 -1.420474 0.356302 14 6 0 0.929619 -0.771747 1.484159 15 6 0 0.929545 0.770953 1.484695 16 1 0 1.672950 2.509395 0.378327 17 1 0 2.821552 1.223650 -1.425886 18 1 0 2.822079 -1.222240 -1.426469 19 1 0 1.673809 -2.509342 0.376987 20 1 0 -0.122225 -1.136199 1.452304 21 1 0 1.348276 1.137804 2.444738 22 1 0 -0.122339 1.135318 1.453417 23 1 0 1.348084 -1.139220 2.444076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.405871 0.000000 3 C 2.290811 1.457345 0.000000 4 C 1.344433 2.261004 2.290812 0.000000 5 H 1.068327 2.068768 3.262666 2.244544 0.000000 6 H 3.012617 2.083759 1.097067 3.012620 3.915858 7 H 2.984234 2.083578 1.097894 2.984234 3.891290 8 H 2.244545 3.322612 3.262667 1.068327 2.898365 9 O 2.261004 2.332331 1.457346 1.405874 3.322612 10 C 3.287788 3.729321 4.510366 3.824767 3.103215 11 C 3.454209 4.323681 5.048738 3.727861 3.189022 12 C 3.727945 4.701577 5.048900 3.454341 3.795664 13 C 3.824919 4.531654 4.510645 3.287887 4.226654 14 C 3.686530 3.916800 3.787534 3.393482 4.214880 15 C 3.393710 3.426896 3.787548 3.686543 3.646225 16 H 3.699606 3.958193 4.961362 4.520418 3.292193 17 H 3.973048 4.957940 5.847019 4.367370 3.444057 18 H 4.367523 5.503500 5.847304 3.973336 4.353380 19 H 4.520673 5.232249 4.961860 3.699846 5.038426 20 H 3.379935 3.424718 2.938926 2.892997 4.147506 21 H 4.442425 4.298481 4.609400 4.774436 4.640044 22 H 2.893610 2.536216 2.939063 3.380273 3.259100 23 H 4.774379 4.877071 4.609183 4.442093 5.303584 6 7 8 9 10 6 H 0.000000 7 H 1.863758 0.000000 8 H 3.915862 3.891289 0.000000 9 O 2.083759 2.083579 2.068770 0.000000 10 C 4.398637 5.542476 4.226545 4.531392 0.000000 11 C 5.122933 6.060122 3.795640 4.701461 1.341477 12 C 5.123111 6.060280 3.189145 4.323854 2.439763 13 C 4.398982 5.542733 3.103185 3.729505 2.841013 14 C 3.366540 4.864391 3.645865 3.426647 2.574941 15 C 3.366465 4.864426 4.214820 3.916680 1.499161 16 H 4.855436 5.915996 5.038264 5.231839 1.089064 17 H 6.032939 6.795162 4.353348 5.503325 2.129537 18 H 6.033230 6.795453 3.444396 4.958294 3.388765 19 H 4.856027 5.916476 3.292270 3.958607 3.929931 20 H 2.497994 3.960343 3.258336 2.535668 3.310944 21 H 3.996262 5.649645 5.303495 4.877042 2.131726 22 H 2.497837 3.960507 4.147776 3.424788 2.123594 23 H 3.996109 5.649386 4.639586 4.298009 3.318741 11 12 13 14 15 11 C 0.000000 12 C 1.461762 0.000000 13 C 2.439764 1.341477 0.000000 14 C 2.918228 2.502196 1.499160 0.000000 15 C 2.502198 2.918228 2.574939 1.542701 0.000000 16 H 2.128154 3.444596 3.929931 3.541370 2.190635 17 H 1.087455 2.181254 3.388766 4.003671 3.500872 18 H 2.181254 1.087455 2.129537 3.500871 4.003671 19 H 3.444596 2.128154 1.089064 2.190635 3.541368 20 H 3.685328 3.203381 2.123581 1.113649 2.178187 21 H 3.226797 3.706786 3.318532 2.178158 1.109773 22 H 3.203526 3.685569 3.311149 2.178178 1.113643 23 H 3.707024 3.226939 2.131743 1.109771 2.178153 16 17 18 19 20 16 H 0.000000 17 H 2.495518 0.000000 18 H 4.301498 2.445890 0.000000 19 H 5.018737 4.301499 2.495517 0.000000 20 H 4.203146 4.745386 4.118696 2.503511 0.000000 21 H 2.501346 4.142420 4.767405 4.205145 2.884161 22 H 2.503392 4.118821 4.745674 4.203379 2.271517 23 H 4.205384 4.767690 4.142544 2.501237 1.773536 21 22 23 21 H 0.000000 22 H 1.773536 0.000000 23 H 2.277024 2.883934 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7889878 0.8001578 0.7666951 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 364.1314597634 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_PM6_EXO_IRC.chk" B after Tr= 0.000226 0.000000 -0.000139 Rot= 1.000000 0.000000 0.000095 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.580884112022E-01 A.U. after 10 cycles NFock= 9 Conv=0.85D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.89D-04 Max=5.29D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.24D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.68D-06 Max=1.92D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.82D-07 Max=4.20D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.18D-08 Max=6.11D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.31D-08 Max=1.40D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.29D-09 Max=2.41D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000162970 0.000000964 0.000148445 2 8 -0.000404174 -0.000006059 -0.000004769 3 6 -0.000390974 -0.000000033 -0.000087476 4 6 -0.000162945 -0.000000906 0.000148393 5 1 -0.000009563 -0.000002180 0.000021449 6 1 -0.000045731 -0.000000005 -0.000010117 7 1 -0.000023565 -0.000000001 -0.000018283 8 1 -0.000009559 0.000002186 0.000021438 9 8 -0.000404094 0.000006041 -0.000004846 10 6 0.000258410 -0.000015343 -0.000029127 11 6 0.000420582 0.000010648 0.000102573 12 6 0.000420903 -0.000010724 0.000102809 13 6 0.000258685 0.000015356 -0.000028737 14 6 0.000060788 -0.000006192 -0.000159095 15 6 0.000061150 0.000006148 -0.000158831 16 1 0.000021112 -0.000001586 -0.000001720 17 1 0.000042738 -0.000002418 0.000023765 18 1 0.000042772 0.000002430 0.000023857 19 1 0.000021169 0.000001591 -0.000001651 20 1 0.000015311 0.000001938 -0.000027449 21 1 -0.000012549 -0.000001973 -0.000016587 22 1 0.000015225 -0.000001851 -0.000027334 23 1 -0.000012722 0.000001970 -0.000016707 ------------------------------------------------------------------- Cartesian Forces: Max 0.000420903 RMS 0.000130020 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 = 0.000000013 at pt 16 Maximum DWI gradient std dev = 0.014411220 at pt 25 Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 10.82195 # 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 -1.113488 0.672398 -1.222279 2 8 0 -2.006856 1.166103 -0.255530 3 6 0 -2.620948 -0.000213 0.366172 4 6 0 -1.113381 -0.672031 -1.222515 5 1 0 -0.601762 1.449475 -1.747319 6 1 0 -2.366281 -0.000375 1.433273 7 1 0 -3.691494 -0.000258 0.122675 8 1 0 -0.601532 -1.448843 -1.747826 9 8 0 -2.006664 -1.166215 -0.255930 10 6 0 1.682861 1.420542 0.356183 11 6 0 2.306202 0.731278 -0.611244 12 6 0 2.306487 -0.730486 -0.611609 13 6 0 1.683328 -1.420478 0.355415 14 6 0 0.931452 -0.771748 1.478490 15 6 0 0.931391 0.770956 1.479036 16 1 0 1.681881 2.509397 0.377433 17 1 0 2.842217 1.223643 -1.419237 18 1 0 2.842772 -1.222237 -1.419798 19 1 0 1.682771 -2.509344 0.376118 20 1 0 -0.120275 -1.136020 1.440253 21 1 0 1.344123 1.137774 2.441697 22 1 0 -0.120373 1.135162 1.441419 23 1 0 1.343875 -1.139208 2.441036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.405865 0.000000 3 C 2.290855 1.457365 0.000000 4 C 1.344429 2.260994 2.290857 0.000000 5 H 1.068353 2.068822 3.262752 2.244540 0.000000 6 H 3.012320 2.083726 1.097069 3.012323 3.915579 7 H 2.984541 2.083613 1.097889 2.984541 3.891664 8 H 2.244541 3.322624 3.262753 1.068353 2.898318 9 O 2.260994 2.332319 1.457366 1.405867 3.322624 10 C 3.297094 3.748726 4.532263 3.832769 3.105650 11 C 3.474351 4.349491 5.076143 3.746529 3.203549 12 C 3.746630 4.725334 5.076315 3.474496 3.807885 13 C 3.832940 4.547649 4.532555 3.297213 4.228446 14 C 3.682593 3.923742 3.801587 3.389205 4.205998 15 C 3.389447 3.434845 3.801615 3.682619 3.635975 16 H 3.707794 3.976414 4.981225 4.527119 3.294394 17 H 3.998783 4.987087 5.876366 4.390790 3.466934 18 H 4.390974 5.529791 5.876671 3.999100 4.371514 19 H 4.527408 5.246069 4.981750 3.708074 5.039874 20 H 3.368372 3.425587 2.949080 2.879563 4.132461 21 H 4.436345 4.301732 4.617857 4.768771 4.629415 22 H 2.880228 2.537599 2.949255 3.368762 3.240150 23 H 4.768693 4.879890 4.617596 4.435986 5.294252 6 7 8 9 10 6 H 0.000000 7 H 1.863829 0.000000 8 H 3.915583 3.891663 0.000000 9 O 2.083726 2.083614 2.068824 0.000000 10 C 4.424328 5.563892 4.228318 4.547372 0.000000 11 C 5.152422 6.086554 3.807842 4.725203 1.341474 12 C 5.152608 6.086722 3.203685 4.349672 2.439765 13 C 4.424680 5.564162 3.105641 3.748924 2.841020 14 C 3.387049 4.879043 3.635603 3.434580 2.574941 15 C 3.386988 4.879094 4.205948 3.923634 1.499155 16 H 4.878664 5.936029 5.039679 5.245631 1.089063 17 H 6.063290 6.823841 4.371448 5.529589 2.129552 18 H 6.063596 6.824155 3.467302 4.987461 3.388773 19 H 4.879275 5.936537 3.294517 3.976860 3.929936 20 H 2.516800 3.972352 3.239339 2.537009 3.310969 21 H 4.009912 5.659543 5.294173 4.879891 2.131683 22 H 2.516666 3.972552 4.132781 3.425700 2.123872 23 H 4.009711 5.659236 4.628935 4.301217 3.318711 11 12 13 14 15 11 C 0.000000 12 C 1.461765 0.000000 13 C 2.439766 1.341474 0.000000 14 C 2.918221 2.502187 1.499155 0.000000 15 C 2.502188 2.918221 2.574940 1.542704 0.000000 16 H 2.128137 3.444588 3.929937 3.541382 2.190648 17 H 1.087469 2.181259 3.388774 4.003677 3.500881 18 H 2.181259 1.087469 2.129552 3.500879 4.003677 19 H 3.444588 2.128136 1.089063 2.190649 3.541379 20 H 3.685544 3.203712 2.123858 1.113681 2.178087 21 H 3.226652 3.706646 3.318476 2.178151 1.109784 22 H 3.203875 3.685814 3.311199 2.178077 1.113674 23 H 3.706913 3.226812 2.131702 1.109781 2.178145 16 17 18 19 20 16 H 0.000000 17 H 2.495509 0.000000 18 H 4.301488 2.445880 0.000000 19 H 5.018742 4.301489 2.495509 0.000000 20 H 4.203144 4.745635 4.119099 2.503872 0.000000 21 H 2.501323 4.142279 4.767258 4.205088 2.884006 22 H 2.503739 4.119238 4.745959 4.203406 2.271183 23 H 4.205357 4.767578 4.142417 2.501201 1.773502 21 22 23 21 H 0.000000 22 H 1.773503 0.000000 23 H 2.276982 2.883751 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7949915 0.7945063 0.7604249 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 363.8210529739 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_PM6_EXO_IRC.chk" B after Tr= 0.000209 0.000000 -0.000155 Rot= 1.000000 0.000000 0.000100 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.581670556943E-01 A.U. after 10 cycles NFock= 9 Conv=0.89D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.88D-04 Max=5.26D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.23D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.67D-06 Max=1.91D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.80D-07 Max=4.23D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.14D-08 Max=6.03D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.29D-08 Max=1.38D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.27D-09 Max=2.40D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000144865 0.000000945 0.000144930 2 8 -0.000364766 -0.000006514 0.000001575 3 6 -0.000357885 -0.000000032 -0.000080738 4 6 -0.000144840 -0.000000855 0.000144857 5 1 -0.000008632 -0.000002288 0.000020914 6 1 -0.000042831 -0.000000005 -0.000010628 7 1 -0.000019934 -0.000000001 -0.000017117 8 1 -0.000008628 0.000002297 0.000020901 9 8 -0.000364690 0.000006510 0.000001476 10 6 0.000234263 -0.000017029 -0.000032906 11 6 0.000387853 0.000011818 0.000098792 12 6 0.000388191 -0.000011905 0.000099033 13 6 0.000234566 0.000017027 -0.000032460 14 6 0.000046517 -0.000006631 -0.000157447 15 6 0.000046834 0.000006560 -0.000157204 16 1 0.000018931 -0.000001744 -0.000002056 17 1 0.000038942 -0.000002645 0.000023902 18 1 0.000038973 0.000002659 0.000024004 19 1 0.000018991 0.000001748 -0.000001981 20 1 0.000014945 0.000001942 -0.000026370 21 1 -0.000013303 -0.000002127 -0.000017543 22 1 0.000014841 -0.000001860 -0.000026262 23 1 -0.000013473 0.000002131 -0.000017673 ------------------------------------------------------------------- Cartesian Forces: Max 0.000388191 RMS 0.000119398 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 = 0.000000013 at pt 10 Maximum DWI gradient std dev = 0.016987229 at pt 144 Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 11.07965 # 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 -1.118733 0.672398 -1.216890 2 8 0 -2.017568 1.166097 -0.255226 3 6 0 -2.634943 -0.000214 0.363272 4 6 0 -1.118625 -0.672026 -1.217129 5 1 0 -0.604057 1.449455 -1.739124 6 1 0 -2.385706 -0.000378 1.431657 7 1 0 -3.704201 -0.000259 0.114196 8 1 0 -0.603825 -1.448815 -1.739637 9 8 0 -2.017374 -1.166209 -0.255630 10 6 0 1.691695 1.420544 0.355136 11 6 0 2.321678 0.731278 -0.607973 12 6 0 2.321977 -0.730490 -0.608328 13 6 0 1.692178 -1.420481 0.354382 14 6 0 0.932943 -0.771749 1.472486 15 6 0 0.932895 0.770958 1.473040 16 1 0 1.690592 2.509399 0.376357 17 1 0 2.863136 1.223637 -1.412351 18 1 0 2.863723 -1.222236 -1.412886 19 1 0 1.691517 -2.509347 0.375071 20 1 0 -0.118611 -1.135868 1.427728 21 1 0 1.339462 1.137734 2.438352 22 1 0 -0.118696 1.135032 1.428946 23 1 0 1.339157 -1.139185 2.437692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.405859 0.000000 3 C 2.290898 1.457386 0.000000 4 C 1.344425 2.260985 2.290900 0.000000 5 H 1.068380 2.068878 3.262837 2.244535 0.000000 6 H 3.012084 2.083690 1.097071 3.012088 3.915372 7 H 2.984779 2.083649 1.097885 2.984779 3.891961 8 H 2.244536 3.322636 3.262839 1.068380 2.898270 9 O 2.260985 2.332306 1.457387 1.405862 3.322636 10 C 3.305979 3.767747 4.553946 3.840412 3.107610 11 C 3.494377 4.375220 5.103576 3.765105 3.217951 12 C 3.765226 4.749039 5.103760 3.494538 3.820018 13 C 3.840607 4.563356 4.554253 3.306122 4.229893 14 C 3.678000 3.930108 3.815159 3.384214 4.196493 15 C 3.384467 3.442131 3.815201 3.678036 3.624994 16 H 3.715550 3.994222 5.000858 4.533471 3.296082 17 H 4.024593 5.016325 5.905889 4.414303 3.489872 18 H 4.414522 5.556195 5.906218 4.024940 4.389745 19 H 4.533801 5.259607 5.001414 3.715877 5.040991 20 H 3.356200 3.425991 2.958835 2.865387 4.116856 21 H 4.429453 4.304163 4.625665 4.762349 4.617981 22 H 2.866104 2.538329 2.959045 3.356639 3.220420 23 H 4.762251 4.881981 4.625359 4.429068 5.284215 6 7 8 9 10 6 H 0.000000 7 H 1.863902 0.000000 8 H 3.915377 3.891959 0.000000 9 O 2.083691 2.083650 2.068880 0.000000 10 C 4.450069 5.585019 4.229741 4.563060 0.000000 11 C 5.182169 6.112928 3.819953 4.748891 1.341471 12 C 5.182362 6.113109 3.218101 4.375410 2.439767 13 C 4.450432 5.585305 3.107628 3.767962 2.841025 14 C 3.407361 4.893184 3.624612 3.441853 2.574942 15 C 3.407313 4.893250 4.196451 3.930013 1.499150 16 H 4.901923 5.955746 5.040758 5.259136 1.089063 17 H 6.094008 6.852604 4.389640 5.555964 2.129567 18 H 6.094330 6.852944 3.490271 5.016720 3.388781 19 H 4.902554 5.956286 3.296258 3.994705 3.929941 20 H 2.535561 3.983896 3.219561 2.537698 3.311028 21 H 4.023134 5.668798 5.284146 4.882011 2.131628 22 H 2.535448 3.984131 4.117224 3.426147 2.124171 23 H 4.022884 5.668443 4.617481 4.303604 3.318665 11 12 13 14 15 11 C 0.000000 12 C 1.461768 0.000000 13 C 2.439768 1.341471 0.000000 14 C 2.918216 2.502180 1.499149 0.000000 15 C 2.502181 2.918216 2.574940 1.542708 0.000000 16 H 2.128119 3.444580 3.929942 3.541393 2.190661 17 H 1.087482 2.181265 3.388783 4.003685 3.500890 18 H 2.181265 1.087482 2.129567 3.500889 4.003685 19 H 3.444580 2.128118 1.089062 2.190662 3.541390 20 H 3.685828 3.204111 2.124155 1.113711 2.178005 21 H 3.226461 3.706461 3.318404 2.178137 1.109797 22 H 3.204291 3.686127 3.311283 2.177993 1.113704 23 H 3.706758 3.226639 2.131649 1.109794 2.178130 16 17 18 19 20 16 H 0.000000 17 H 2.495500 0.000000 18 H 4.301480 2.445873 0.000000 19 H 5.018746 4.301481 2.495499 0.000000 20 H 4.203162 4.745959 4.119571 2.504215 0.000000 21 H 2.501316 4.142086 4.767061 4.205029 2.883852 22 H 2.504067 4.119726 4.746319 4.203453 2.270900 23 H 4.205327 4.767417 4.142240 2.501180 1.773451 21 22 23 21 H 0.000000 22 H 1.773452 0.000000 23 H 2.276919 2.883569 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8012812 0.7890262 0.7542976 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 363.5236977389 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_PM6_EXO_IRC.chk" B after Tr= 0.000197 0.000000 -0.000167 Rot= 1.000000 0.000000 0.000103 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.582393714927E-01 A.U. after 10 cycles NFock= 9 Conv=0.95D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.87D-04 Max=5.23D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.22D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.66D-06 Max=1.90D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.78D-07 Max=4.26D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.10D-08 Max=5.98D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.26D-08 Max=1.37D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.26D-09 Max=2.38D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000130926 0.000000930 0.000137597 2 8 -0.000329283 -0.000006740 0.000005428 3 6 -0.000325670 -0.000000034 -0.000073711 4 6 -0.000130900 -0.000000806 0.000137510 5 1 -0.000008058 -0.000002322 0.000019873 6 1 -0.000039628 -0.000000007 -0.000010876 7 1 -0.000016758 0.000000000 -0.000015674 8 1 -0.000008054 0.000002334 0.000019856 9 8 -0.000329219 0.000006752 0.000005290 10 6 0.000212781 -0.000018456 -0.000034713 11 6 0.000355902 0.000012822 0.000095321 12 6 0.000356260 -0.000012924 0.000095575 13 6 0.000213102 0.000018438 -0.000034222 14 6 0.000036746 -0.000006951 -0.000152462 15 6 0.000037012 0.000006857 -0.000152242 16 1 0.000017001 -0.000001879 -0.000002233 17 1 0.000035149 -0.000002832 0.000023852 18 1 0.000035176 0.000002850 0.000023959 19 1 0.000017063 0.000001881 -0.000002149 20 1 0.000014765 0.000001917 -0.000024870 21 1 -0.000013473 -0.000002241 -0.000018100 22 1 0.000014646 -0.000001840 -0.000024774 23 1 -0.000013633 0.000002252 -0.000018237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000356260 RMS 0.000109398 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 = 0.000000011 at pt 16 Maximum DWI gradient std dev = 0.019729700 at pt 191 Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25772 NET REACTION COORDINATE UP TO THIS POINT = 11.33737 # 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 -1.123916 0.672400 -1.211402 2 8 0 -2.028140 1.166091 -0.254809 3 6 0 -2.648831 -0.000215 0.360421 4 6 0 -1.123807 -0.672021 -1.211645 5 1 0 -0.606327 1.449434 -1.730835 6 1 0 -2.405108 -0.000383 1.430079 7 1 0 -3.716752 -0.000260 0.105693 8 1 0 -0.606094 -1.448786 -1.731357 9 8 0 -2.027944 -1.166202 -0.255218 10 6 0 1.700415 1.420545 0.353994 11 6 0 2.337224 0.731278 -0.604611 12 6 0 2.337539 -0.730494 -0.604952 13 6 0 1.700916 -1.420485 0.353256 14 6 0 0.934208 -0.771750 1.466240 15 6 0 0.934170 0.770960 1.466802 16 1 0 1.699132 2.509401 0.375148 17 1 0 2.884245 1.223631 -1.405236 18 1 0 2.884866 -1.222237 -1.405744 19 1 0 1.700097 -2.509350 0.373897 20 1 0 -0.117118 -1.135741 1.414881 21 1 0 1.334462 1.137684 2.434769 22 1 0 -0.117190 1.134924 1.416151 23 1 0 1.334101 -1.139151 2.434111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.405853 0.000000 3 C 2.290939 1.457407 0.000000 4 C 1.344421 2.260976 2.290941 0.000000 5 H 1.068406 2.068934 3.262921 2.244531 0.000000 6 H 3.011895 2.083654 1.097073 3.011899 3.915222 7 H 2.984964 2.083685 1.097880 2.984963 3.892196 8 H 2.244532 3.322648 3.262923 1.068406 2.898220 9 O 2.260976 2.332293 1.457408 1.405856 3.322649 10 C 3.314668 3.786490 4.575428 3.847894 3.109406 11 C 3.514421 4.400890 5.130996 3.783712 3.232434 12 C 3.783855 4.772713 5.131192 3.514599 3.832238 13 C 3.848116 4.578862 4.575753 3.314841 4.231222 14 C 3.673037 3.936082 3.828350 3.378821 4.186669 15 C 3.379084 3.448965 3.828405 3.673083 3.613632 16 H 3.723078 4.011719 5.020276 4.539641 3.297550 17 H 4.050529 5.045624 5.935510 4.437956 3.512990 18 H 4.438215 5.582687 5.935863 4.050909 4.408168 19 H 4.540017 5.272940 5.020868 3.723460 5.041970 20 H 3.343707 3.426120 2.968312 2.850806 4.100974 21 H 4.422067 4.306011 4.632964 4.755465 4.606095 22 H 2.851571 2.538662 2.968554 3.344195 3.200264 23 H 4.755347 4.883554 4.632614 4.421658 5.273785 6 7 8 9 10 6 H 0.000000 7 H 1.863976 0.000000 8 H 3.915227 3.892194 0.000000 9 O 2.083654 2.083686 2.068937 0.000000 10 C 4.475747 5.605893 4.231043 4.578544 0.000000 11 C 5.212006 6.139243 3.832148 4.772547 1.341469 12 C 5.212208 6.139437 3.232600 4.401090 2.439769 13 C 4.476122 5.606197 3.109454 3.786727 2.841030 14 C 3.427440 4.906904 3.613244 3.448674 2.574942 15 C 3.427404 4.906982 4.186634 3.935997 1.499144 16 H 4.925107 5.975182 5.041693 5.272430 1.089062 17 H 6.124907 6.881422 4.408019 5.582423 2.129582 18 H 6.125246 6.881789 3.513424 5.046043 3.388790 19 H 4.925763 5.975761 3.297788 4.012247 3.929946 20 H 2.554245 3.995079 3.199361 2.537995 3.311118 21 H 4.035961 5.677523 5.273726 4.883615 2.131563 22 H 2.554150 3.995345 4.101389 3.426315 2.124487 23 H 4.035661 5.677122 4.605578 4.305412 3.318602 11 12 13 14 15 11 C 0.000000 12 C 1.461772 0.000000 13 C 2.439770 1.341469 0.000000 14 C 2.918213 2.502174 1.499143 0.000000 15 C 2.502176 2.918213 2.574939 1.542710 0.000000 16 H 2.128100 3.444572 3.929947 3.541404 2.190673 17 H 1.087495 2.181272 3.388792 4.003694 3.500901 18 H 2.181271 1.087495 2.129582 3.500899 4.003694 19 H 3.444572 2.128099 1.089061 2.190674 3.541401 20 H 3.686177 3.204573 2.124470 1.113738 2.177937 21 H 3.226225 3.706232 3.318314 2.178116 1.109811 22 H 3.204771 3.686507 3.311400 2.177924 1.113730 23 H 3.706561 3.226421 2.131586 1.109808 2.178109 16 17 18 19 20 16 H 0.000000 17 H 2.495489 0.000000 18 H 4.301472 2.445868 0.000000 19 H 5.018751 4.301473 2.495488 0.000000 20 H 4.203197 4.746354 4.120111 2.504540 0.000000 21 H 2.501326 4.141842 4.766814 4.204966 2.883698 22 H 2.504376 4.120280 4.746750 4.203518 2.270666 23 H 4.205295 4.767208 4.142012 2.501176 1.773380 21 22 23 21 H 0.000000 22 H 1.773383 0.000000 23 H 2.276835 2.883385 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8077819 0.7836689 0.7482830 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 363.2352626288 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_PM6_EXO_IRC.chk" B after Tr= 0.000189 0.000000 -0.000175 Rot= 1.000000 0.000000 0.000105 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.583055886462E-01 A.U. after 10 cycles NFock= 9 Conv=0.96D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.86D-04 Max=5.20D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.20D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.66D-06 Max=1.89D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.77D-07 Max=4.29D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 40 RMS=7.06D-08 Max=5.93D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.25D-08 Max=1.35D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.24D-09 Max=2.36D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000120270 0.000000910 0.000127063 2 8 -0.000297067 -0.000006730 0.000007243 3 6 -0.000294302 -0.000000031 -0.000066433 4 6 -0.000120248 -0.000000755 0.000126966 5 1 -0.000007743 -0.000002281 0.000018393 6 1 -0.000036177 -0.000000009 -0.000010811 7 1 -0.000014066 0.000000001 -0.000014033 8 1 -0.000007739 0.000002295 0.000018370 9 8 -0.000297003 0.000006757 0.000007050 10 6 0.000193479 -0.000019590 -0.000034827 11 6 0.000324539 0.000013639 0.000091885 12 6 0.000324906 -0.000013754 0.000092138 13 6 0.000193819 0.000019555 -0.000034286 14 6 0.000030721 -0.000007151 -0.000144532 15 6 0.000030926 0.000007039 -0.000144350 16 1 0.000015284 -0.000001986 -0.000002269 17 1 0.000031370 -0.000002977 0.000023579 18 1 0.000031393 0.000002996 0.000023694 19 1 0.000015346 0.000001985 -0.000002179 20 1 0.000014693 0.000001866 -0.000023030 21 1 -0.000013138 -0.000002313 -0.000018272 22 1 0.000014561 -0.000001798 -0.000022945 23 1 -0.000013287 0.000002331 -0.000018413 ------------------------------------------------------------------- Cartesian Forces: Max 0.000324906 RMS 0.000099833 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 = 0.000000012 at pt 9 Maximum DWI gradient std dev = 0.022505392 at pt 191 Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25772 NET REACTION COORDINATE UP TO THIS POINT = 11.59509 # 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 -1.129161 0.672403 -1.205936 2 8 0 -2.038623 1.166086 -0.254326 3 6 0 -2.662587 -0.000217 0.357640 4 6 0 -1.129051 -0.672016 -1.206184 5 1 0 -0.608743 1.449416 -1.722620 6 1 0 -2.424342 -0.000389 1.428534 7 1 0 -3.729151 -0.000261 0.097308 8 1 0 -0.608508 -1.448754 -1.723153 9 8 0 -2.038425 -1.166196 -0.254743 10 6 0 1.709072 1.420546 0.352808 11 6 0 2.352834 0.731277 -0.601137 12 6 0 2.353165 -0.730499 -0.601464 13 6 0 1.709596 -1.420488 0.352091 14 6 0 0.935362 -0.771751 1.459843 15 6 0 0.935335 0.770962 1.460412 16 1 0 1.707558 2.509402 0.373859 17 1 0 2.905487 1.223625 -1.397905 18 1 0 2.906145 -1.222240 -1.398380 19 1 0 1.708569 -2.509354 0.372649 20 1 0 -0.115678 -1.135638 1.401859 21 1 0 1.329290 1.137624 2.431018 22 1 0 -0.115742 1.134839 1.403179 23 1 0 1.328875 -1.139105 2.430363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.405846 0.000000 3 C 2.290978 1.457428 0.000000 4 C 1.344419 2.260967 2.290980 0.000000 5 H 1.068432 2.068990 3.263003 2.244526 0.000000 6 H 3.011739 2.083617 1.097075 3.011743 3.915112 7 H 2.985107 2.083721 1.097876 2.985107 3.892383 8 H 2.244527 3.322660 3.263005 1.068432 2.898170 9 O 2.260967 2.332281 1.457428 1.405849 3.322660 10 C 3.323397 3.805073 4.596738 3.855414 3.111351 11 C 3.534620 4.426537 5.158371 3.802478 3.247212 12 C 3.802646 4.796388 5.158581 3.534818 3.844726 13 C 3.855669 4.594263 4.597084 3.323604 4.232666 14 C 3.667999 3.941850 3.841270 3.373344 4.176831 15 C 3.373613 3.455557 3.841336 3.668052 3.602245 16 H 3.730589 4.029019 5.039506 4.545801 3.299098 17 H 4.076651 5.074969 5.965164 4.461806 3.536416 18 H 4.462107 5.609250 5.965545 4.077069 4.426885 19 H 4.546231 5.286152 5.040139 3.731034 5.043009 20 H 3.331179 3.426164 2.977637 2.836152 4.085093 21 H 4.414504 4.307519 4.639899 4.748418 4.594115 22 H 2.836961 2.538853 2.977906 3.331711 3.180036 23 H 4.748281 4.884824 4.639506 4.414074 5.263276 6 7 8 9 10 6 H 0.000000 7 H 1.864051 0.000000 8 H 3.915118 3.892381 0.000000 9 O 2.083617 2.083722 2.068993 0.000000 10 C 4.501262 5.626566 4.232456 4.593918 0.000000 11 C 5.241785 6.165510 3.844607 4.796201 1.341467 12 C 5.241996 6.165719 3.247397 4.426749 2.439771 13 C 4.501650 5.626893 3.111437 3.805334 2.841035 14 C 3.447259 4.920303 3.601852 3.455258 2.574941 15 C 3.447235 4.920392 4.176802 3.941774 1.499138 16 H 4.948130 5.994388 5.042681 5.285598 1.089060 17 H 6.155814 6.910281 4.426687 5.608951 2.129596 18 H 6.156172 6.910678 3.536887 5.075413 3.388799 19 H 4.948814 5.995011 3.299410 4.029598 3.929950 20 H 2.572826 4.006011 3.179092 2.538153 3.311239 21 H 4.048433 5.685843 5.263226 4.884916 2.131487 22 H 2.572746 4.006304 4.085551 3.426394 2.124819 23 H 4.048083 5.685397 4.593586 4.306883 3.318524 11 12 13 14 15 11 C 0.000000 12 C 1.461776 0.000000 13 C 2.439773 1.341467 0.000000 14 C 2.918211 2.502170 1.499137 0.000000 15 C 2.502171 2.918211 2.574938 1.542713 0.000000 16 H 2.128081 3.444564 3.929951 3.541414 2.190685 17 H 1.087507 2.181279 3.388802 4.003703 3.500911 18 H 2.181279 1.087507 2.129597 3.500909 4.003703 19 H 3.444564 2.128080 1.089060 2.190686 3.541411 20 H 3.686586 3.205094 2.124801 1.113760 2.177884 21 H 3.225945 3.705961 3.318208 2.178089 1.109828 22 H 3.205310 3.686947 3.311547 2.177870 1.113753 23 H 3.706321 3.226160 2.131512 1.109825 2.178081 16 17 18 19 20 16 H 0.000000 17 H 2.495476 0.000000 18 H 4.301464 2.445865 0.000000 19 H 5.018756 4.301466 2.495475 0.000000 20 H 4.203248 4.746814 4.120711 2.504845 0.000000 21 H 2.501352 4.141550 4.766520 4.204900 2.883543 22 H 2.504665 4.120896 4.747247 4.203599 2.270477 23 H 4.205261 4.766953 4.141735 2.501187 1.773292 21 22 23 21 H 0.000000 22 H 1.773296 0.000000 23 H 2.276729 2.883201 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8144154 0.7783848 0.7423500 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.9514698855 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_PM6_EXO_IRC.chk" B after Tr= 0.000184 0.000000 -0.000180 Rot= 1.000000 0.000000 0.000105 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.583658624801E-01 A.U. after 10 cycles NFock= 9 Conv=0.83D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.85D-04 Max=5.17D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.19D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=1.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.65D-06 Max=1.88D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.75D-07 Max=4.31D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 40 RMS=7.02D-08 Max=5.88D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.23D-08 Max=1.33D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.22D-09 Max=2.33D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000112032 0.000000884 0.000114030 2 8 -0.000267515 -0.000006490 0.000007474 3 6 -0.000263812 -0.000000037 -0.000058960 4 6 -0.000112023 -0.000000693 0.000113905 5 1 -0.000007592 -0.000002165 0.000016559 6 1 -0.000032544 -0.000000010 -0.000010410 7 1 -0.000011844 0.000000000 -0.000012259 8 1 -0.000007587 0.000002181 0.000016533 9 8 -0.000267457 0.000006532 0.000007227 10 6 0.000175932 -0.000020405 -0.000033526 11 6 0.000293670 0.000014231 0.000088241 12 6 0.000294046 -0.000014357 0.000088495 13 6 0.000176281 0.000020352 -0.000032939 14 6 0.000027629 -0.000007235 -0.000134181 15 6 0.000027773 0.000007110 -0.000134037 16 1 0.000013744 -0.000002061 -0.000002190 17 1 0.000027631 -0.000003074 0.000023067 18 1 0.000027648 0.000003096 0.000023186 19 1 0.000013806 0.000002057 -0.000002092 20 1 0.000014659 0.000001798 -0.000020937 21 1 -0.000012400 -0.000002346 -0.000018089 22 1 0.000014520 -0.000001740 -0.000020868 23 1 -0.000012533 0.000002371 -0.000018230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294046 RMS 0.000090592 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 = 0.000000011 at pt 8 Maximum DWI gradient std dev = 0.025313659 at pt 191 Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25773 NET REACTION COORDINATE UP TO THIS POINT = 11.85282 # 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 -1.134591 0.672408 -1.200611 2 8 0 -2.049064 1.166081 -0.253824 3 6 0 -2.676193 -0.000220 0.354953 4 6 0 -1.134480 -0.672009 -1.200867 5 1 0 -0.611471 1.449399 -1.714645 6 1 0 -2.443271 -0.000397 1.427019 7 1 0 -3.741409 -0.000261 0.089184 8 1 0 -0.611235 -1.448721 -1.715194 9 8 0 -2.048864 -1.166189 -0.254253 10 6 0 1.717723 1.420546 0.351631 11 6 0 2.368501 0.731275 -0.597536 12 6 0 2.368851 -0.730505 -0.597846 13 6 0 1.718271 -1.420492 0.350937 14 6 0 0.936519 -0.771752 1.453386 15 6 0 0.936499 0.770963 1.453959 16 1 0 1.715930 2.509403 0.372544 17 1 0 2.926810 1.223620 -1.390369 18 1 0 2.927507 -1.222245 -1.390810 19 1 0 1.716993 -2.509358 0.371381 20 1 0 -0.114183 -1.135558 1.388799 21 1 0 1.324103 1.137556 2.427167 22 1 0 -0.114242 1.134773 1.390167 23 1 0 1.323636 -1.139048 2.426518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.405838 0.000000 3 C 2.291014 1.457448 0.000000 4 C 1.344417 2.260958 2.291016 0.000000 5 H 1.068457 2.069043 3.263082 2.244522 0.000000 6 H 3.011602 2.083579 1.097077 3.011607 3.915029 7 H 2.985223 2.083756 1.097870 2.985223 3.892535 8 H 2.244523 3.322671 3.263084 1.068457 2.898120 9 O 2.260958 2.332270 1.457449 1.405841 3.322672 10 C 3.332395 3.823612 4.617908 3.863172 3.113756 11 C 3.555112 4.452200 5.185678 3.821531 3.262495 12 C 3.821726 4.820100 5.185904 3.555331 3.857660 13 C 3.863464 4.609654 4.618279 3.332643 4.234455 14 C 3.663168 3.947591 3.854025 3.368092 4.167279 15 C 3.368363 3.462114 3.854099 3.663226 3.591176 16 H 3.738294 4.046237 5.058583 4.552126 3.301025 17 H 4.103026 5.104348 5.994795 4.485911 3.560276 18 H 4.486260 5.635876 5.995205 4.103484 4.446001 19 H 4.552618 5.299333 5.059262 3.738812 5.044305 20 H 3.318888 3.426298 2.986926 2.821746 4.069480 21 H 4.407075 4.308919 4.646609 4.741496 4.582390 22 H 2.822592 2.539139 2.987217 3.319458 3.160076 23 H 4.741342 4.885997 4.646175 4.406629 5.252993 6 7 8 9 10 6 H 0.000000 7 H 1.864126 0.000000 8 H 3.915035 3.892532 0.000000 9 O 2.083579 2.083758 2.069046 0.000000 10 C 4.526523 5.647096 4.234207 4.609281 0.000000 11 C 5.271368 6.191748 3.857509 4.819889 1.341464 12 C 5.271589 6.191974 3.262700 4.452424 2.439774 13 C 4.526926 5.647449 3.113887 3.823903 2.841039 14 C 3.466795 4.933484 3.590784 3.461810 2.574940 15 C 3.466780 4.933581 4.167255 3.947523 1.499132 16 H 4.970912 6.013424 5.043917 5.298729 1.089059 17 H 6.186571 6.939172 4.445749 5.635537 2.129609 18 H 6.186949 6.939602 3.560788 5.104819 3.388809 19 H 4.971625 6.014097 3.301423 4.046876 3.929955 20 H 2.591275 4.016798 3.159099 2.538415 3.311384 21 H 4.060584 5.693875 5.252953 4.886119 2.131401 22 H 2.591205 4.017114 4.069977 3.426559 2.125163 23 H 4.060187 5.693387 4.581856 4.308251 3.318431 11 12 13 14 15 11 C 0.000000 12 C 1.461780 0.000000 13 C 2.439775 1.341464 0.000000 14 C 2.918209 2.502165 1.499131 0.000000 15 C 2.502167 2.918209 2.574937 1.542715 0.000000 16 H 2.128061 3.444556 3.929955 3.541424 2.190696 17 H 1.087518 2.181287 3.388811 4.003712 3.500920 18 H 2.181287 1.087519 2.129609 3.500918 4.003711 19 H 3.444556 2.128060 1.089059 2.190697 3.541420 20 H 3.687047 3.205664 2.125143 1.113778 2.177843 21 H 3.225626 3.705652 3.318088 2.178056 1.109847 22 H 3.205899 3.687439 3.311719 2.177827 1.113770 23 H 3.706043 3.225859 2.131428 1.109843 2.178047 16 17 18 19 20 16 H 0.000000 17 H 2.495462 0.000000 18 H 4.301457 2.445865 0.000000 19 H 5.018762 4.301459 2.495460 0.000000 20 H 4.203312 4.747329 4.121362 2.505130 0.000000 21 H 2.501394 4.141215 4.766184 4.204831 2.883387 22 H 2.504934 4.121561 4.747800 4.203693 2.270331 23 H 4.205223 4.766655 4.141415 2.501214 1.773188 21 22 23 21 H 0.000000 22 H 1.773193 0.000000 23 H 2.276604 2.883016 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8211012 0.7731272 0.7364693 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.6681584383 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_PM6_EXO_IRC.chk" B after Tr= 0.000184 0.000000 -0.000181 Rot= 1.000000 0.000000 0.000103 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.584203212837E-01 A.U. after 10 cycles NFock= 9 Conv=0.77D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.84D-04 Max=5.15D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.18D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=1.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.65D-06 Max=1.87D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.73D-07 Max=4.33D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 40 RMS=6.98D-08 Max=5.84D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.21D-08 Max=1.30D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.20D-09 Max=2.31D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000105404 0.000000866 0.000099296 2 8 -0.000240088 -0.000006035 0.000006569 3 6 -0.000234268 -0.000000042 -0.000051334 4 6 -0.000105389 -0.000000641 0.000099154 5 1 -0.000007520 -0.000001986 0.000014464 6 1 -0.000028803 -0.000000012 -0.000009678 7 1 -0.000010082 0.000000003 -0.000010437 8 1 -0.000007516 0.000002004 0.000014432 9 8 -0.000240037 0.000006086 0.000006263 10 6 0.000159729 -0.000020894 -0.000031121 11 6 0.000263343 0.000014604 0.000084229 12 6 0.000263722 -0.000014740 0.000084478 13 6 0.000160077 0.000020822 -0.000030492 14 6 0.000026607 -0.000007217 -0.000122027 15 6 0.000026690 0.000007085 -0.000121926 16 1 0.000012350 -0.000002108 -0.000002020 17 1 0.000023971 -0.000003122 0.000022314 18 1 0.000023982 0.000003147 0.000022437 19 1 0.000012410 0.000002102 -0.000001915 20 1 0.000014612 0.000001721 -0.000018696 21 1 -0.000011370 -0.000002342 -0.000017607 22 1 0.000014470 -0.000001672 -0.000018640 23 1 -0.000011486 0.000002373 -0.000017744 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263722 RMS 0.000081630 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 = 0.000000012 at pt 8 Maximum DWI gradient std dev = 0.028177458 at pt 143 Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25773 NET REACTION COORDINATE UP TO THIS POINT = 12.11054 # 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 -1.140316 0.672415 -1.195544 2 8 0 -2.059505 1.166077 -0.253344 3 6 0 -2.689625 -0.000222 0.352388 4 6 0 -1.140205 -0.672002 -1.195808 5 1 0 -0.614668 1.449386 -1.707073 6 1 0 -2.461756 -0.000407 1.425540 7 1 0 -3.753536 -0.000262 0.081462 8 1 0 -0.614430 -1.448686 -1.707642 9 8 0 -2.059303 -1.166184 -0.253788 10 6 0 1.726417 1.420546 0.350511 11 6 0 2.384221 0.731273 -0.593795 12 6 0 2.384590 -0.730512 -0.594087 13 6 0 1.726994 -1.420497 0.349845 14 6 0 0.937777 -0.771753 1.446952 15 6 0 0.937762 0.770964 1.447527 16 1 0 1.724308 2.509404 0.371254 17 1 0 2.948165 1.223614 -1.382646 18 1 0 2.948905 -1.222253 -1.383048 19 1 0 1.725428 -2.509364 0.370145 20 1 0 -0.112536 -1.135497 1.375819 21 1 0 1.319037 1.137482 2.423284 22 1 0 -0.112593 1.134723 1.377231 23 1 0 1.318522 -1.138981 2.422644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.405827 0.000000 3 C 2.291045 1.457469 0.000000 4 C 1.344417 2.260948 2.291047 0.000000 5 H 1.068481 2.069093 3.263156 2.244519 0.000000 6 H 3.011474 2.083542 1.097078 3.011479 3.914959 7 H 2.985323 2.083790 1.097865 2.985322 3.892663 8 H 2.244521 3.322681 3.263158 1.068481 2.898072 9 O 2.260948 2.332261 1.457470 1.405831 3.322682 10 C 3.341877 3.842213 4.638966 3.871354 3.116915 11 C 3.576021 4.477908 5.212893 3.840986 3.278476 12 C 3.841214 4.843876 5.213136 3.576265 3.871207 13 C 3.871689 4.625125 4.639365 3.342173 4.236805 14 C 3.658808 3.953466 3.866701 3.363353 4.158295 15 C 3.363621 3.468817 3.866781 3.658869 3.580754 16 H 3.746392 4.063482 5.077537 4.558778 3.303617 17 H 4.129710 5.133750 6.024350 4.510326 3.584690 18 H 4.510727 5.662554 6.024791 4.130213 4.465612 19 H 4.559341 5.312563 5.078267 3.746994 5.046046 20 H 3.307082 3.426676 2.996273 2.807882 4.054378 21 H 4.400071 4.310418 4.653209 4.734969 4.571252 22 H 2.808756 2.539729 2.996581 3.307684 3.140704 23 H 4.734799 4.887256 4.652738 4.399614 5.243226 6 7 8 9 10 6 H 0.000000 7 H 1.864200 0.000000 8 H 3.914966 3.892661 0.000000 9 O 2.083542 2.083792 2.069096 0.000000 10 C 4.551438 5.667536 4.236514 4.624719 0.000000 11 C 5.300619 6.217971 3.871019 4.843640 1.341461 12 C 5.300851 6.218217 3.278704 4.478147 2.439776 13 C 4.551858 5.667919 3.117100 3.842538 2.841043 14 C 3.486010 4.946532 3.580370 3.468513 2.574939 15 C 3.486004 4.946635 4.158274 3.953405 1.499126 16 H 4.993376 6.032344 5.045590 5.311905 1.089058 17 H 6.217024 6.968090 4.465299 5.662172 2.129621 18 H 6.217422 6.968555 3.585246 5.134250 3.388818 19 H 4.994120 6.033073 3.304115 4.064187 3.929959 20 H 2.609548 4.027531 3.139700 2.538989 3.311550 21 H 4.072430 5.701718 5.243197 4.887409 2.131307 22 H 2.609487 4.027862 4.054909 3.426963 2.125513 23 H 4.071986 5.701192 4.570720 4.309725 3.318326 11 12 13 14 15 11 C 0.000000 12 C 1.461785 0.000000 13 C 2.439778 1.341461 0.000000 14 C 2.918207 2.502160 1.499125 0.000000 15 C 2.502162 2.918207 2.574935 1.542717 0.000000 16 H 2.128040 3.444548 3.929960 3.541433 2.190706 17 H 1.087529 2.181296 3.388821 4.003720 3.500928 18 H 2.181296 1.087529 2.129621 3.500926 4.003719 19 H 3.444549 2.128039 1.089058 2.190707 3.541429 20 H 3.687547 3.206272 2.125492 1.113790 2.177811 21 H 3.225273 3.705311 3.317956 2.178018 1.109868 22 H 3.206524 3.687970 3.311911 2.177795 1.113781 23 H 3.705734 3.225525 2.131337 1.109864 2.178008 16 17 18 19 20 16 H 0.000000 17 H 2.495445 0.000000 18 H 4.301451 2.445867 0.000000 19 H 5.018768 4.301452 2.495443 0.000000 20 H 4.203386 4.747887 4.122050 2.505394 0.000000 21 H 2.501448 4.140843 4.765814 4.204761 2.883230 22 H 2.505183 4.122264 4.748394 4.203798 2.270221 23 H 4.205184 4.766322 4.141059 2.501254 1.773071 21 22 23 21 H 0.000000 22 H 1.773077 0.000000 23 H 2.276463 2.882830 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8277591 0.7678559 0.7306168 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.3815765721 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_PM6_EXO_IRC.chk" B after Tr= 0.000186 0.000000 -0.000179 Rot= 1.000000 0.000000 0.000100 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.584691049071E-01 A.U. after 10 cycles NFock= 9 Conv=0.75D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.83D-04 Max=5.12D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.17D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.65D-06 Max=1.86D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.72D-07 Max=4.35D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 40 RMS=6.93D-08 Max=5.79D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.20D-08 Max=1.28D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.18D-09 Max=2.28D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000099586 0.000000844 0.000083697 2 8 -0.000214350 -0.000005398 0.000005018 3 6 -0.000205802 -0.000000046 -0.000043662 4 6 -0.000099576 -0.000000589 0.000083537 5 1 -0.000007446 -0.000001750 0.000012221 6 1 -0.000025043 -0.000000013 -0.000008645 7 1 -0.000008732 0.000000002 -0.000008634 8 1 -0.000007440 0.000001770 0.000012183 9 8 -0.000214303 0.000005453 0.000004655 10 6 0.000144518 -0.000021068 -0.000027960 11 6 0.000233715 0.000014743 0.000079750 12 6 0.000234098 -0.000014888 0.000079992 13 6 0.000144861 0.000020979 -0.000027288 14 6 0.000026777 -0.000007114 -0.000108794 15 6 0.000026811 0.000006979 -0.000108729 16 1 0.000011069 -0.000002124 -0.000001783 17 1 0.000020434 -0.000003126 0.000021343 18 1 0.000020440 0.000003155 0.000021469 19 1 0.000011126 0.000002116 -0.000001673 20 1 0.000014508 0.000001644 -0.000016413 21 1 -0.000010170 -0.000002308 -0.000016894 22 1 0.000014363 -0.000001604 -0.000016366 23 1 -0.000010274 0.000002343 -0.000017025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000234098 RMS 0.000072951 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 = 0.000000010 at pt 18 Maximum DWI gradient std dev = 0.031148930 at pt 143 Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25772 NET REACTION COORDINATE UP TO THIS POINT = 12.36827 # 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 -1.146435 0.672425 -1.190838 2 8 0 -2.069975 1.166075 -0.252918 3 6 0 -2.702854 -0.000226 0.349978 4 6 0 -1.146323 -0.671994 -1.191114 5 1 0 -0.618471 1.449377 -1.700054 6 1 0 -2.479661 -0.000420 1.424115 7 1 0 -3.765532 -0.000263 0.074282 8 1 0 -0.618232 -1.448650 -1.700649 9 8 0 -2.069772 -1.166179 -0.253381 10 6 0 1.735195 1.420545 0.349491 11 6 0 2.399983 0.731270 -0.589905 12 6 0 2.400375 -0.730521 -0.590175 13 6 0 1.735806 -1.420502 0.348858 14 6 0 0.939215 -0.771753 1.440610 15 6 0 0.939203 0.770964 1.441186 16 1 0 1.732740 2.509405 0.370036 17 1 0 2.969507 1.223608 -1.374753 18 1 0 2.970294 -1.222263 -1.375111 19 1 0 1.733926 -2.509370 0.368992 20 1 0 -0.110662 -1.135453 1.363011 21 1 0 1.314199 1.137403 2.419428 22 1 0 -0.110722 1.134687 1.364465 23 1 0 1.313637 -1.138905 2.418800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.405813 0.000000 3 C 2.291073 1.457490 0.000000 4 C 1.344419 2.260938 2.291075 0.000000 5 H 1.068504 2.069137 3.263225 2.244518 0.000000 6 H 3.011344 2.083505 1.097080 3.011349 3.914891 7 H 2.985416 2.083823 1.097859 2.985416 3.892778 8 H 2.244519 3.322690 3.263227 1.068504 2.898027 9 O 2.260938 2.332254 1.457491 1.405817 3.322690 10 C 3.352028 3.860955 4.659922 3.880120 3.121091 11 C 3.597452 4.503681 5.239982 3.860944 3.295326 12 C 3.861206 4.867735 5.240244 3.597724 3.885513 13 C 3.880505 4.640742 4.660353 3.352379 4.239913 14 C 3.655148 3.959601 3.879355 3.359374 4.150130 15 C 3.359635 3.475810 3.879439 3.655209 3.571272 16 H 3.755059 4.080839 5.096385 4.565905 3.307132 17 H 4.156754 5.163159 6.053771 4.535095 3.609761 18 H 4.535555 5.689269 6.054247 4.157305 4.485809 19 H 4.566549 5.325911 5.097174 3.755758 5.048406 20 H 3.295967 3.427414 3.005733 2.794807 4.039998 21 H 4.393740 4.312180 4.659779 4.729070 4.560995 22 H 2.795705 2.540785 3.006054 3.296597 3.122198 23 H 4.728885 4.888746 4.659271 4.393277 5.234234 6 7 8 9 10 6 H 0.000000 7 H 1.864273 0.000000 8 H 3.914899 3.892775 0.000000 9 O 2.083505 2.083825 2.069140 0.000000 10 C 4.575913 5.687921 4.239573 4.640298 0.000000 11 C 5.329406 6.244187 3.885283 4.867470 1.341457 12 C 5.329649 6.244453 3.295581 4.503936 2.439779 13 C 4.576349 5.688339 3.121341 3.861320 2.841047 14 C 3.504845 4.959505 3.570901 3.475511 2.574937 15 C 3.504848 4.959612 4.150111 3.959547 1.499119 16 H 5.015439 6.051190 5.047871 5.325191 1.089056 17 H 6.247027 6.997022 4.485426 5.688839 2.129631 18 H 6.247445 6.997527 3.610367 5.163689 3.388828 19 H 5.016217 6.051984 3.307747 4.081621 3.929964 20 H 2.627582 4.038261 3.121175 2.540035 3.311728 21 H 4.083952 5.709437 5.234214 4.888932 2.131209 22 H 2.627527 4.038604 4.040560 3.427723 2.125864 23 H 4.083461 5.708873 4.560473 4.311467 3.318213 11 12 13 14 15 11 C 0.000000 12 C 1.461791 0.000000 13 C 2.439780 1.341457 0.000000 14 C 2.918204 2.502154 1.499118 0.000000 15 C 2.502156 2.918203 2.574933 1.542718 0.000000 16 H 2.128019 3.444540 3.929965 3.541442 2.190716 17 H 1.087539 2.181306 3.388830 4.003726 3.500934 18 H 2.181305 1.087539 2.129631 3.500932 4.003725 19 H 3.444541 2.128018 1.089056 2.190717 3.541438 20 H 3.688072 3.206901 2.125842 1.113796 2.177787 21 H 3.224897 3.704947 3.317814 2.177975 1.109891 22 H 3.207172 3.688526 3.312117 2.177770 1.113787 23 H 3.705402 3.225168 2.131240 1.109886 2.177965 16 17 18 19 20 16 H 0.000000 17 H 2.495427 0.000000 18 H 4.301444 2.445871 0.000000 19 H 5.018775 4.301445 2.495424 0.000000 20 H 4.203465 4.748470 4.122759 2.505639 0.000000 21 H 2.501515 4.140446 4.765417 4.204689 2.883075 22 H 2.505412 4.122989 4.749016 4.203909 2.270141 23 H 4.205145 4.765965 4.140678 2.501306 1.772944 21 22 23 21 H 0.000000 22 H 1.772951 0.000000 23 H 2.276308 2.882644 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8343134 0.7625408 0.7247760 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.0887006096 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_PM6_EXO_IRC.chk" B after Tr= 0.000192 0.000000 -0.000174 Rot= 1.000000 0.000000 0.000096 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.585123904772E-01 A.U. after 10 cycles NFock= 9 Conv=0.69D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.82D-04 Max=5.10D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.16D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.66D-06 Max=1.87D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.70D-07 Max=4.36D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 40 RMS=6.89D-08 Max=5.74D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.18D-08 Max=1.25D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.16D-09 Max=2.26D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000093907 0.000000814 0.000068086 2 8 -0.000189953 -0.000004619 0.000003275 3 6 -0.000178587 -0.000000050 -0.000036072 4 6 -0.000093898 -0.000000533 0.000067910 5 1 -0.000007298 -0.000001472 0.000009944 6 1 -0.000021356 -0.000000016 -0.000007376 7 1 -0.000007724 0.000000004 -0.000006913 8 1 -0.000007293 0.000001494 0.000009902 9 8 -0.000189905 0.000004677 0.000002859 10 6 0.000130006 -0.000020963 -0.000024408 11 6 0.000205031 0.000014677 0.000074806 12 6 0.000205423 -0.000014822 0.000075046 13 6 0.000130337 0.000020859 -0.000023691 14 6 0.000027317 -0.000006965 -0.000095244 15 6 0.000027324 0.000006818 -0.000095205 16 1 0.000009872 -0.000002114 -0.000001511 17 1 0.000017069 -0.000003093 0.000020199 18 1 0.000017068 0.000003125 0.000020329 19 1 0.000009927 0.000002103 -0.000001393 20 1 0.000014323 0.000001579 -0.000014191 21 1 -0.000008925 -0.000002253 -0.000016034 22 1 0.000014173 -0.000001543 -0.000014150 23 1 -0.000009023 0.000002292 -0.000016169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000205423 RMS 0.000064593 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 = 0.000000011 at pt 7 Maximum DWI gradient std dev = 0.034332247 at pt 286 Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25772 NET REACTION COORDINATE UP TO THIS POINT = 12.62598 # 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 -1.153022 0.672439 -1.186587 2 8 0 -2.080487 1.166074 -0.252567 3 6 0 -2.715840 -0.000231 0.347764 4 6 0 -1.152909 -0.671984 -1.186877 5 1 0 -0.622993 1.449374 -1.693725 6 1 0 -2.496848 -0.000437 1.422767 7 1 0 -3.777390 -0.000265 0.067780 8 1 0 -0.622754 -1.448613 -1.694351 9 8 0 -2.080282 -1.166174 -0.253054 10 6 0 1.744086 1.420544 0.348604 11 6 0 2.415778 0.731265 -0.585860 12 6 0 2.416196 -0.730531 -0.586104 13 6 0 1.744736 -1.420508 0.348011 14 6 0 0.940879 -0.771754 1.434411 15 6 0 0.940870 0.770965 1.434987 16 1 0 1.741264 2.509405 0.368930 17 1 0 2.990800 1.223601 -1.366703 18 1 0 2.991640 -1.222276 -1.367009 19 1 0 1.742526 -2.509377 0.367962 20 1 0 -0.108520 -1.135421 1.350429 21 1 0 1.309651 1.137321 2.415647 22 1 0 -0.108582 1.134662 1.351930 23 1 0 1.309036 -1.138824 2.415033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.405796 0.000000 3 C 2.291096 1.457511 0.000000 4 C 1.344422 2.260927 2.291098 0.000000 5 H 1.068526 2.069175 3.263287 2.244518 0.000000 6 H 3.011205 2.083470 1.097082 3.011211 3.914819 7 H 2.985511 2.083855 1.097853 2.985510 3.892887 8 H 2.244520 3.322697 3.263289 1.068526 2.897987 9 O 2.260927 2.332248 1.457512 1.405799 3.322697 10 C 3.362991 3.879886 4.680763 3.889596 3.126500 11 C 3.619484 4.529519 5.266901 3.881476 3.313182 12 C 3.881780 4.891677 5.267185 3.619788 3.900702 13 C 3.890040 4.656546 4.681231 3.363408 4.243942 14 C 3.652360 3.966071 3.891997 3.356345 4.142987 15 C 3.356596 3.483180 3.892085 3.652421 3.562969 16 H 3.764434 4.098362 5.115124 4.573621 3.311786 17 H 4.184194 5.192549 6.083002 4.560253 3.635577 18 H 4.560780 5.716001 6.083516 4.184801 4.506665 19 H 4.574360 5.339421 5.115980 3.765247 5.051529 20 H 3.285695 3.428575 3.015313 2.782705 4.026503 21 H 4.388275 4.314304 4.666341 4.723977 4.551860 22 H 2.783626 2.542401 3.015647 3.286356 3.104784 23 H 4.723776 4.890553 4.665793 4.387809 5.226222 6 7 8 9 10 6 H 0.000000 7 H 1.864345 0.000000 8 H 3.914827 3.892884 0.000000 9 O 2.083470 2.083856 2.069178 0.000000 10 C 4.599841 5.708263 4.243544 4.656060 0.000000 11 C 5.357598 6.270384 3.900423 4.891379 1.341453 12 C 5.357853 6.270675 3.313468 4.529792 2.439781 13 C 4.600297 5.708721 3.126826 3.880299 2.841052 14 C 3.523213 4.972418 3.562617 3.482889 2.574935 15 C 3.523225 4.972528 4.142970 3.966024 1.499112 16 H 5.037010 6.069982 5.050903 5.338629 1.089054 17 H 6.276440 7.025952 4.506202 5.715515 2.129638 18 H 6.276881 7.026500 3.636238 5.193114 3.388837 19 H 5.037825 6.070851 3.312538 4.099233 3.929969 20 H 2.645285 4.048998 3.103742 2.541643 3.311912 21 H 4.095087 5.717042 5.226215 4.890776 2.131107 22 H 2.645237 4.049353 4.027098 3.428910 2.126211 23 H 4.094541 5.716437 4.551354 4.313573 3.318096 11 12 13 14 15 11 C 0.000000 12 C 1.461796 0.000000 13 C 2.439783 1.341453 0.000000 14 C 2.918199 2.502147 1.499111 0.000000 15 C 2.502149 2.918198 2.574931 1.542719 0.000000 16 H 2.127997 3.444533 3.929970 3.541450 2.190726 17 H 1.087548 2.181315 3.388840 4.003731 3.500937 18 H 2.181315 1.087549 2.129638 3.500935 4.003729 19 H 3.444533 2.127996 1.089054 2.190727 3.541445 20 H 3.688606 3.207535 2.126187 1.113797 2.177768 21 H 3.224506 3.704567 3.317665 2.177930 1.109914 22 H 3.207827 3.689095 3.312331 2.177750 1.113788 23 H 3.705059 3.224798 2.131140 1.109910 2.177919 16 17 18 19 20 16 H 0.000000 17 H 2.495407 0.000000 18 H 4.301438 2.445877 0.000000 19 H 5.018782 4.301439 2.495404 0.000000 20 H 4.203545 4.749061 4.123470 2.505867 0.000000 21 H 2.501590 4.140033 4.765004 4.204616 2.882924 22 H 2.505621 4.123718 4.749649 4.204024 2.270084 23 H 4.205108 4.765596 4.140285 2.501365 1.772810 21 22 23 21 H 0.000000 22 H 1.772818 0.000000 23 H 2.276145 2.882459 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8406984 0.7571648 0.7189397 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 361.7875295993 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_PM6_EXO_IRC.chk" B after Tr= 0.000199 0.000000 -0.000168 Rot= 1.000000 0.000000 0.000091 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.585504031616E-01 A.U. after 10 cycles NFock= 9 Conv=0.60D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.81D-04 Max=5.08D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.15D-05 Max=1.07D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.66D-06 Max=1.88D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.68D-07 Max=4.37D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 40 RMS=6.84D-08 Max=5.70D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.16D-08 Max=1.23D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.14D-09 Max=2.23D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000087845 0.000000780 0.000053248 2 8 -0.000166647 -0.000003752 0.000001727 3 6 -0.000152818 -0.000000060 -0.000028711 4 6 -0.000087843 -0.000000474 0.000053041 5 1 -0.000007036 -0.000001172 0.000007745 6 1 -0.000017834 -0.000000017 -0.000005958 7 1 -0.000006972 0.000000003 -0.000005333 8 1 -0.000007027 0.000001196 0.000007702 9 8 -0.000166601 0.000003815 0.000001271 10 6 0.000115986 -0.000020657 -0.000020836 11 6 0.000177575 0.000014451 0.000069506 12 6 0.000177988 -0.000014596 0.000069736 13 6 0.000116297 0.000020542 -0.000020057 14 6 0.000027536 -0.000006797 -0.000082113 15 6 0.000027535 0.000006634 -0.000082077 16 1 0.000008734 -0.000002086 -0.000001230 17 1 0.000013911 -0.000003031 0.000018946 18 1 0.000013903 0.000003070 0.000019090 19 1 0.000008787 0.000002071 -0.000001105 20 1 0.000014063 0.000001532 -0.000012111 21 1 -0.000007745 -0.000002187 -0.000015128 22 1 0.000013897 -0.000001496 -0.000012072 23 1 -0.000007845 0.000002231 -0.000015279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000177988 RMS 0.000056610 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 = 0.000000010 at pt 28 Maximum DWI gradient std dev = 0.037936456 at pt 286 Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 12.88369 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001376 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.005433 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.05312 -12.88369 2 -0.05308 -12.62598 3 -0.05304 -12.36827 4 -0.05299 -12.11054 5 -0.05293 -11.85282 6 -0.05287 -11.59509 7 -0.05281 -11.33737 8 -0.05273 -11.07965 9 -0.05266 -10.82195 10 -0.05257 -10.56426 11 -0.05248 -10.30658 12 -0.05238 -10.04892 13 -0.05227 -9.79127 14 -0.05215 -9.53363 15 -0.05202 -9.27600 16 -0.05187 -9.01837 17 -0.05171 -8.76073 18 -0.05152 -8.50309 19 -0.05132 -8.24544 20 -0.05109 -7.98778 21 -0.05083 -7.73011 22 -0.05053 -7.47244 23 -0.05020 -7.21477 24 -0.04983 -6.95710 25 -0.04941 -6.69943 26 -0.04893 -6.44176 27 -0.04839 -6.18409 28 -0.04778 -5.92643 29 -0.04710 -5.66876 30 -0.04633 -5.41109 31 -0.04547 -5.15341 32 -0.04450 -4.89573 33 -0.04341 -4.63805 34 -0.04220 -4.38036 35 -0.04084 -4.12266 36 -0.03934 -3.86497 37 -0.03766 -3.60727 38 -0.03581 -3.34957 39 -0.03377 -3.09187 40 -0.03152 -2.83416 41 -0.02907 -2.57647 42 -0.02639 -2.31877 43 -0.02350 -2.06109 44 -0.02040 -1.80341 45 -0.01710 -1.54575 46 -0.01364 -1.28809 47 -0.01011 -1.03046 48 -0.00663 -0.77283 49 -0.00345 -0.51522 50 -0.00101 -0.25763 51 0.00000 0.00000 52 -0.00127 0.25773 53 -0.00521 0.51540 54 -0.01141 0.77307 55 -0.01914 1.03074 56 -0.02781 1.28841 57 -0.03699 1.54608 58 -0.04640 1.80376 59 -0.05579 2.06145 60 -0.06498 2.31914 61 -0.07377 2.57683 62 -0.08195 2.83452 63 -0.08933 3.09220 64 -0.09567 3.34985 65 -0.10075 3.60741 66 -0.10440 3.86461 67 -0.10658 4.12008 68 -0.10763 4.37146 69 -0.10809 4.62522 70 -0.10821 4.85119 71 -0.10824 5.10438 -------------------------------------------------------------------------- Total number of points: 70 Total number of gradient calculations: 71 Total number of Hessian calculations: 71 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.153022 0.672439 -1.186587 2 8 0 -2.080487 1.166074 -0.252567 3 6 0 -2.715840 -0.000231 0.347764 4 6 0 -1.152909 -0.671984 -1.186877 5 1 0 -0.622993 1.449374 -1.693725 6 1 0 -2.496848 -0.000437 1.422767 7 1 0 -3.777390 -0.000265 0.067780 8 1 0 -0.622754 -1.448613 -1.694351 9 8 0 -2.080282 -1.166174 -0.253054 10 6 0 1.744086 1.420544 0.348604 11 6 0 2.415778 0.731265 -0.585860 12 6 0 2.416196 -0.730531 -0.586104 13 6 0 1.744736 -1.420508 0.348011 14 6 0 0.940879 -0.771754 1.434411 15 6 0 0.940870 0.770965 1.434987 16 1 0 1.741264 2.509405 0.368930 17 1 0 2.990800 1.223601 -1.366703 18 1 0 2.991640 -1.222276 -1.367009 19 1 0 1.742526 -2.509377 0.367962 20 1 0 -0.108520 -1.135421 1.350429 21 1 0 1.309651 1.137321 2.415647 22 1 0 -0.108582 1.134662 1.351930 23 1 0 1.309036 -1.138824 2.415033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.405796 0.000000 3 C 2.291096 1.457511 0.000000 4 C 1.344422 2.260927 2.291098 0.000000 5 H 1.068526 2.069175 3.263287 2.244518 0.000000 6 H 3.011205 2.083470 1.097082 3.011211 3.914819 7 H 2.985511 2.083855 1.097853 2.985510 3.892887 8 H 2.244520 3.322697 3.263289 1.068526 2.897987 9 O 2.260927 2.332248 1.457512 1.405799 3.322697 10 C 3.362991 3.879886 4.680763 3.889596 3.126500 11 C 3.619484 4.529519 5.266901 3.881476 3.313182 12 C 3.881780 4.891677 5.267185 3.619788 3.900702 13 C 3.890040 4.656546 4.681231 3.363408 4.243942 14 C 3.652360 3.966071 3.891997 3.356345 4.142987 15 C 3.356596 3.483180 3.892085 3.652421 3.562969 16 H 3.764434 4.098362 5.115124 4.573621 3.311786 17 H 4.184194 5.192549 6.083002 4.560253 3.635577 18 H 4.560780 5.716001 6.083516 4.184801 4.506665 19 H 4.574360 5.339421 5.115980 3.765247 5.051529 20 H 3.285695 3.428575 3.015313 2.782705 4.026503 21 H 4.388275 4.314304 4.666341 4.723977 4.551860 22 H 2.783626 2.542401 3.015647 3.286356 3.104784 23 H 4.723776 4.890553 4.665793 4.387809 5.226222 6 7 8 9 10 6 H 0.000000 7 H 1.864345 0.000000 8 H 3.914827 3.892884 0.000000 9 O 2.083470 2.083856 2.069178 0.000000 10 C 4.599841 5.708263 4.243544 4.656060 0.000000 11 C 5.357598 6.270384 3.900423 4.891379 1.341453 12 C 5.357853 6.270675 3.313468 4.529792 2.439781 13 C 4.600297 5.708721 3.126826 3.880299 2.841052 14 C 3.523213 4.972418 3.562617 3.482889 2.574935 15 C 3.523225 4.972528 4.142970 3.966024 1.499112 16 H 5.037010 6.069982 5.050903 5.338629 1.089054 17 H 6.276440 7.025952 4.506202 5.715515 2.129638 18 H 6.276881 7.026500 3.636238 5.193114 3.388837 19 H 5.037825 6.070851 3.312538 4.099233 3.929969 20 H 2.645285 4.048998 3.103742 2.541643 3.311912 21 H 4.095087 5.717042 5.226215 4.890776 2.131107 22 H 2.645237 4.049353 4.027098 3.428910 2.126211 23 H 4.094541 5.716437 4.551354 4.313573 3.318096 11 12 13 14 15 11 C 0.000000 12 C 1.461796 0.000000 13 C 2.439783 1.341453 0.000000 14 C 2.918199 2.502147 1.499111 0.000000 15 C 2.502149 2.918198 2.574931 1.542719 0.000000 16 H 2.127997 3.444533 3.929970 3.541450 2.190726 17 H 1.087548 2.181315 3.388840 4.003731 3.500937 18 H 2.181315 1.087549 2.129638 3.500935 4.003729 19 H 3.444533 2.127996 1.089054 2.190727 3.541445 20 H 3.688606 3.207535 2.126187 1.113797 2.177768 21 H 3.224506 3.704567 3.317665 2.177930 1.109914 22 H 3.207827 3.689095 3.312331 2.177750 1.113788 23 H 3.705059 3.224798 2.131140 1.109910 2.177919 16 17 18 19 20 16 H 0.000000 17 H 2.495407 0.000000 18 H 4.301438 2.445877 0.000000 19 H 5.018782 4.301439 2.495404 0.000000 20 H 4.203545 4.749061 4.123470 2.505867 0.000000 21 H 2.501590 4.140033 4.765004 4.204616 2.882924 22 H 2.505621 4.123718 4.749649 4.204024 2.270084 23 H 4.205108 4.765596 4.140285 2.501365 1.772810 21 22 23 21 H 0.000000 22 H 1.772818 0.000000 23 H 2.276145 2.882459 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8406984 0.7571648 0.7189397 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18181 -1.07136 -1.07114 -0.97909 -0.95270 Alpha occ. eigenvalues -- -0.94968 -0.88648 -0.81332 -0.79714 -0.76062 Alpha occ. eigenvalues -- -0.65985 -0.63995 -0.63051 -0.58808 -0.58303 Alpha occ. eigenvalues -- -0.57708 -0.56703 -0.53415 -0.51167 -0.50744 Alpha occ. eigenvalues -- -0.49515 -0.48329 -0.47043 -0.46682 -0.45155 Alpha occ. eigenvalues -- -0.42718 -0.41683 -0.41450 -0.32217 -0.32207 Alpha virt. eigenvalues -- 0.02111 0.02979 0.04893 0.07066 0.07981 Alpha virt. eigenvalues -- 0.09943 0.14826 0.15185 0.15406 0.16893 Alpha virt. eigenvalues -- 0.17170 0.17295 0.17998 0.18276 0.20015 Alpha virt. eigenvalues -- 0.20448 0.20604 0.21052 0.21681 0.22090 Alpha virt. eigenvalues -- 0.22226 0.22973 0.23258 0.23807 0.24084 Alpha virt. eigenvalues -- 0.24225 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18181 -1.07136 -1.07114 -0.97909 -0.95270 1 1 C 1S 0.29910 0.15404 0.01167 0.46532 -0.00892 2 1PX -0.12757 -0.10210 0.01970 0.04236 -0.01098 3 1PY -0.07637 0.11710 -0.00170 -0.12855 0.00596 4 1PZ 0.12866 0.10278 -0.00247 -0.04238 -0.00196 5 2 O 1S 0.47965 0.62823 -0.03011 -0.14057 0.02565 6 1PX 0.04657 0.04463 0.00895 0.19295 -0.00943 7 1PY -0.21730 -0.09056 0.01128 0.05826 -0.00298 8 1PZ -0.04955 -0.04763 0.00186 -0.19050 -0.00673 9 3 C 1S 0.33041 0.00015 -0.02301 -0.42724 0.00293 10 1PX 0.14241 0.00000 -0.00312 0.02034 -0.00275 11 1PY 0.00004 0.24723 0.00163 0.00001 -0.00001 12 1PZ -0.13575 -0.00004 0.01309 -0.02481 -0.01542 13 4 C 1S 0.29910 -0.15418 0.00964 0.46531 -0.00892 14 1PX -0.12758 0.10181 0.02105 0.04234 -0.01098 15 1PY 0.07630 0.11712 0.00325 0.12857 -0.00596 16 1PZ 0.12869 -0.10269 -0.00382 -0.04232 -0.00196 17 5 H 1S 0.06380 0.06217 0.01327 0.18854 -0.00305 18 6 H 1S 0.10205 0.00000 -0.00078 -0.19753 -0.01230 19 7 H 1S 0.10192 0.00007 -0.01005 -0.19306 0.00428 20 8 H 1S 0.06380 -0.06234 0.01245 0.18853 -0.00305 21 9 O 1S 0.47964 -0.62778 -0.03842 -0.14056 0.02567 22 1PX 0.04653 -0.04473 0.00837 0.19296 -0.00945 23 1PY 0.21732 -0.09043 -0.01248 -0.05814 0.00298 24 1PZ -0.04945 0.04757 0.00248 -0.19053 -0.00673 25 10 C 1S 0.01342 0.00506 0.36777 -0.01288 0.06415 26 1PX -0.00426 -0.00221 0.00319 -0.00273 0.13640 27 1PY -0.00450 0.00083 -0.11757 0.00431 -0.03042 28 1PZ 0.00148 0.00029 -0.00771 -0.00635 -0.18695 29 11 C 1S 0.00835 0.00057 0.35558 -0.00857 0.40534 30 1PX -0.00375 -0.00094 -0.07110 -0.00159 0.01205 31 1PY -0.00099 0.00238 -0.04488 0.00114 -0.07202 32 1PZ 0.00315 0.00038 0.09717 -0.00612 -0.01616 33 12 C 1S 0.00835 -0.00525 0.35553 -0.00858 0.40537 34 1PX -0.00375 0.00188 -0.07112 -0.00159 0.01200 35 1PY 0.00099 0.00179 0.04483 -0.00113 0.07201 36 1PZ 0.00315 -0.00166 0.09716 -0.00612 -0.01613 37 13 C 1S 0.01342 -0.00992 0.36766 -0.01290 0.06419 38 1PX -0.00426 0.00217 0.00315 -0.00273 0.13641 39 1PY 0.00449 -0.00073 0.11758 -0.00430 0.03056 40 1PZ 0.00148 -0.00019 -0.00768 -0.00635 -0.18692 41 14 C 1S 0.02420 -0.00971 0.36364 -0.02440 -0.39664 42 1PX -0.00579 0.00179 0.04888 -0.00386 0.04506 43 1PY 0.00329 0.00388 0.05166 -0.00406 -0.07254 44 1PZ -0.00437 0.00234 -0.06734 -0.00358 -0.06075 45 15 C 1S 0.02420 0.00489 0.36374 -0.02441 -0.39667 46 1PX -0.00579 -0.00243 0.04884 -0.00385 0.04505 47 1PY -0.00329 0.00456 -0.05155 0.00406 0.07257 48 1PZ -0.00437 -0.00145 -0.06742 -0.00357 -0.06069 49 16 H 1S 0.00463 0.00296 0.11781 -0.00341 0.01211 50 17 H 1S 0.00203 0.00044 0.10758 -0.00175 0.17953 51 18 H 1S 0.00203 -0.00186 0.10757 -0.00175 0.17954 52 19 H 1S 0.00463 -0.00452 0.11776 -0.00342 0.01213 53 20 H 1S 0.02262 -0.01117 0.13789 -0.00803 -0.18558 54 21 H 1S 0.00798 0.00184 0.13821 -0.01240 -0.18732 55 22 H 1S 0.02260 0.00933 0.13802 -0.00804 -0.18561 56 23 H 1S 0.00799 -0.00367 0.13816 -0.01240 -0.18733 6 7 8 9 10 O O O O O Eigenvalues -- -0.94968 -0.88648 -0.81332 -0.79714 -0.76062 1 1 C 1S 0.01000 0.21571 0.35510 0.03111 0.00142 2 1PX 0.00775 0.11113 0.00756 -0.00306 -0.00055 3 1PY 0.00788 -0.21915 0.26059 0.02274 0.00227 4 1PZ -0.00106 -0.11467 -0.00510 -0.00369 -0.00732 5 2 O 1S -0.01695 -0.36626 -0.13417 -0.00446 0.00192 6 1PX 0.00868 -0.11111 0.28700 0.01808 -0.01184 7 1PY 0.00382 -0.17187 0.06519 0.00425 -0.00203 8 1PZ -0.00237 0.10548 -0.28193 -0.03219 -0.00505 9 3 C 1S 0.00001 0.47911 0.00000 0.00000 0.00973 10 1PX 0.00000 -0.09322 0.00003 0.00001 -0.01225 11 1PY -0.01070 -0.00003 -0.29933 -0.02506 0.00002 12 1PZ 0.00000 0.08892 -0.00006 0.00001 -0.01161 13 4 C 1S -0.01001 0.21572 -0.35510 -0.03113 0.00145 14 1PX -0.00775 0.11110 -0.00761 0.00308 -0.00056 15 1PY 0.00788 0.21921 0.26059 0.02271 -0.00229 16 1PZ 0.00106 -0.11458 0.00521 0.00371 -0.00732 17 5 H 1S 0.01347 0.07720 0.26959 0.02425 0.00523 18 6 H 1S 0.00001 0.25176 0.00000 0.00001 -0.00743 19 7 H 1S 0.00001 0.25001 0.00000 0.00000 0.01284 20 8 H 1S -0.01347 0.07720 -0.26959 -0.02424 0.00525 21 9 O 1S 0.01696 -0.36627 0.13416 0.00446 0.00192 22 1PX -0.00870 -0.11114 -0.28701 -0.01807 -0.01182 23 1PY 0.00382 0.17181 0.06503 0.00422 0.00203 24 1PZ 0.00237 0.10555 0.28195 0.03222 -0.00509 25 10 C 1S 0.46964 -0.00907 -0.01860 0.02480 0.36062 26 1PX 0.01673 0.00099 -0.02242 0.18764 -0.00843 27 1PY -0.00190 0.00063 0.00197 -0.01550 0.14668 28 1PZ -0.02589 -0.00876 0.01818 -0.25889 0.01259 29 11 C 1S 0.26656 0.00600 -0.03309 0.28310 -0.21070 30 1PX -0.06440 -0.00037 -0.00080 0.00284 -0.13786 31 1PY 0.18182 -0.00275 -0.02120 0.17946 0.24165 32 1PZ 0.08869 -0.00592 -0.00515 -0.00401 0.19193 33 12 C 1S -0.26652 0.00600 0.03306 -0.28311 -0.21070 34 1PX 0.06432 -0.00037 0.00080 -0.00296 -0.13774 35 1PY 0.18189 0.00275 -0.02122 0.17945 -0.24179 36 1PZ -0.08861 -0.00592 0.00515 0.00406 0.19183 37 13 C 1S -0.46964 -0.00906 0.01863 -0.02480 0.36061 38 1PX -0.01670 0.00100 0.02242 -0.18772 -0.00835 39 1PY -0.00192 -0.00062 0.00197 -0.01569 -0.14669 40 1PZ 0.02588 -0.00876 -0.01817 0.25883 0.01253 41 14 C 1S -0.23119 -0.01864 -0.02209 0.35683 -0.14488 42 1PX -0.04989 -0.00781 0.00830 -0.01825 0.11315 43 1PY 0.13957 -0.00223 0.01188 -0.19643 -0.16504 44 1PZ 0.06808 -0.00270 -0.00131 0.02647 -0.15205 45 15 C 1S 0.23115 -0.01865 0.02209 -0.35683 -0.14488 46 1PX 0.04983 -0.00781 -0.00828 0.01824 0.11308 47 1PY 0.13963 0.00223 0.01188 -0.19641 0.16516 48 1PZ -0.06802 -0.00269 0.00132 -0.02663 -0.15198 49 16 H 1S 0.21525 -0.00386 -0.00615 -0.00261 0.25234 50 17 H 1S 0.11432 0.00437 -0.01825 0.17633 -0.15811 51 18 H 1S -0.11430 0.00437 0.01824 -0.17633 -0.15811 52 19 H 1S -0.21525 -0.00386 0.00617 0.00261 0.25234 53 20 H 1S -0.10485 0.00066 -0.01962 0.20125 -0.08944 54 21 H 1S 0.10528 -0.01069 0.01116 -0.20536 -0.09049 55 22 H 1S 0.10484 0.00066 0.01960 -0.20125 -0.08945 56 23 H 1S -0.10530 -0.01068 -0.01116 0.20537 -0.09050 11 12 13 14 15 O O O O O Eigenvalues -- -0.65985 -0.63995 -0.63051 -0.58808 -0.58303 1 1 C 1S -0.10247 -0.01326 0.00312 0.00036 0.02214 2 1PX -0.19880 0.11965 0.07248 -0.00436 0.22576 3 1PY -0.28387 -0.03120 -0.00383 0.00066 -0.21381 4 1PZ 0.17063 0.15602 0.04700 -0.00457 -0.23879 5 2 O 1S -0.18735 -0.01991 0.01357 0.00263 0.17365 6 1PX 0.00515 0.25587 0.09268 -0.01330 -0.31304 7 1PY -0.33581 -0.03897 0.00838 -0.00060 0.02767 8 1PZ -0.05003 0.25892 0.11866 -0.01512 0.31407 9 3 C 1S -0.11673 -0.01876 -0.00105 0.00008 -0.14580 10 1PX 0.21080 0.39945 0.15362 -0.00032 0.24349 11 1PY 0.00007 -0.00004 -0.00003 -0.00109 0.00009 12 1PZ -0.26471 0.35925 0.16019 -0.00008 -0.21331 13 4 C 1S -0.10247 -0.01326 0.00312 -0.00045 0.02212 14 1PX -0.19885 0.11964 0.07250 0.00399 0.22570 15 1PY 0.28376 0.03116 0.00381 0.00038 0.21396 16 1PZ 0.17075 0.15604 0.04699 0.00489 -0.23867 17 5 H 1S -0.29581 -0.02915 0.00706 0.00102 0.05601 18 6 H 1S -0.20862 0.27316 0.11930 -0.00004 -0.19733 19 7 H 1S -0.15521 -0.31805 -0.12384 0.00028 -0.20834 20 8 H 1S -0.29581 -0.02916 0.00707 -0.00113 0.05597 21 9 O 1S -0.18734 -0.01991 0.01357 -0.00290 0.17365 22 1PX 0.00509 0.25588 0.09266 0.01353 -0.31298 23 1PY 0.33583 0.03890 -0.00841 -0.00052 -0.02787 24 1PZ -0.04989 0.25894 0.11868 0.01451 0.31405 25 10 C 1S 0.00593 0.01402 -0.02292 0.23799 -0.00089 26 1PX 0.01409 -0.01348 -0.02364 -0.04549 0.01532 27 1PY -0.02273 0.13765 -0.32147 0.20808 0.00912 28 1PZ 0.01432 -0.03529 -0.00483 0.06721 0.01736 29 11 C 1S -0.00047 0.01379 -0.03430 -0.23564 -0.00190 30 1PX 0.00008 0.05186 -0.19333 -0.11355 0.01580 31 1PY -0.00999 0.07924 -0.17568 -0.11094 0.00399 32 1PZ 0.02746 -0.10243 0.24366 0.15800 -0.00484 33 12 C 1S -0.00051 0.01387 -0.03425 0.23565 -0.00152 34 1PX 0.00006 0.05193 -0.19344 0.11348 0.01600 35 1PY 0.01000 -0.07922 0.17546 -0.11083 -0.00416 36 1PZ 0.02746 -0.10248 0.24368 -0.15818 -0.00511 37 13 C 1S 0.00594 0.01395 -0.02297 -0.23799 -0.00127 38 1PX 0.01406 -0.01336 -0.02379 0.04506 0.01539 39 1PY 0.02271 -0.13759 0.32150 0.20810 -0.00879 40 1PZ 0.01435 -0.03540 -0.00474 -0.06736 0.01727 41 14 C 1S 0.00599 -0.02208 -0.02239 0.19196 0.00576 42 1PX 0.03505 -0.12957 0.07499 -0.12056 0.06016 43 1PY 0.01262 -0.07291 0.13150 -0.06672 0.00046 44 1PZ 0.00250 0.01464 -0.19652 0.16176 0.04798 45 15 C 1S 0.00599 -0.02211 -0.02242 -0.19194 0.00545 46 1PX 0.03505 -0.12955 0.07505 0.11961 0.06036 47 1PY -0.01262 0.07289 -0.13136 -0.06659 -0.00060 48 1PZ 0.00249 0.01468 -0.19660 -0.16251 0.04769 49 16 H 1S -0.01257 0.09532 -0.22087 0.26604 0.00615 50 17 H 1S -0.01602 0.09463 -0.24859 -0.27132 0.00870 51 18 H 1S -0.01605 0.09469 -0.24854 0.27135 0.00915 52 19 H 1S -0.01254 0.09525 -0.22092 -0.26602 0.00572 53 20 H 1S -0.02787 0.10636 -0.06840 0.17299 -0.04344 54 21 H 1S 0.00883 -0.01315 -0.13988 -0.17665 0.04541 55 22 H 1S -0.02786 0.10632 -0.06854 -0.17243 -0.04371 56 23 H 1S 0.00882 -0.01308 -0.13994 0.17610 0.04569 16 17 18 19 20 O O O O O Eigenvalues -- -0.57708 -0.56703 -0.53415 -0.51167 -0.50744 1 1 C 1S 0.19625 0.01780 0.00015 -0.00394 -0.03874 2 1PX 0.23029 -0.02648 0.00463 0.00254 0.07624 3 1PY 0.13685 0.02659 0.00476 -0.00086 0.43488 4 1PZ -0.23134 0.02146 0.00690 0.00188 -0.06243 5 2 O 1S -0.08614 -0.01054 -0.00203 0.00309 -0.13874 6 1PX -0.26170 0.09636 0.00902 0.00941 0.01082 7 1PY -0.12819 0.01235 -0.00350 0.01043 -0.33297 8 1PZ 0.24963 0.00546 0.00456 0.01036 -0.00810 9 3 C 1S 0.00001 0.03482 0.00483 0.00002 0.07684 10 1PX -0.00004 0.05933 0.00484 0.00009 0.28776 11 1PY 0.37482 -0.00005 0.00001 -0.00566 0.00008 12 1PZ 0.00010 0.17440 0.00674 -0.00004 -0.27507 13 4 C 1S -0.19625 0.01782 0.00013 0.00392 -0.03873 14 1PX -0.23033 -0.02646 0.00463 -0.00253 0.07630 15 1PY 0.13669 -0.02662 -0.00476 -0.00107 -0.43484 16 1PZ 0.23143 0.02142 0.00691 -0.00192 -0.06261 17 5 H 1S 0.33251 0.00171 0.00161 -0.00058 0.26611 18 6 H 1S 0.00002 0.13723 0.00428 -0.00001 -0.12652 19 7 H 1S 0.00001 -0.05327 -0.00212 -0.00005 -0.12138 20 8 H 1S -0.33252 0.00175 0.00159 0.00070 0.26610 21 9 O 1S 0.08612 -0.01055 -0.00202 -0.00316 -0.13874 22 1PX 0.26177 0.09633 0.00904 -0.00941 0.01075 23 1PY -0.12804 -0.01232 0.00348 0.01060 0.33300 24 1PZ -0.24971 0.00545 0.00456 -0.01037 -0.00798 25 10 C 1S -0.00622 0.00078 0.02683 -0.07510 -0.00436 26 1PX -0.01221 0.16541 -0.23892 -0.01299 -0.00507 27 1PY 0.00347 -0.01171 0.03258 0.45990 -0.00309 28 1PZ -0.00951 0.10849 0.33353 0.03088 -0.00683 29 11 C 1S -0.00343 0.00057 0.00518 -0.02932 -0.00163 30 1PX -0.00561 0.09569 0.12304 0.19278 -0.01171 31 1PY -0.00179 -0.00609 -0.34863 0.02505 -0.00019 32 1PZ -0.00757 0.09562 -0.16963 -0.26146 -0.00559 33 12 C 1S 0.00343 0.00102 0.00518 0.02932 -0.00164 34 1PX 0.00559 0.09599 0.12283 -0.19288 -0.01161 35 1PY -0.00179 0.00589 0.34876 0.02484 0.00017 36 1PZ 0.00760 0.09520 -0.16952 0.26141 -0.00572 37 13 C 1S 0.00621 0.00030 0.02683 0.07510 -0.00440 38 1PX 0.01222 0.16539 -0.23905 0.01276 -0.00508 39 1PY 0.00350 0.01207 -0.03282 0.45992 0.00287 40 1PZ 0.00950 0.10850 0.33341 -0.03071 -0.00681 41 14 C 1S 0.00367 -0.00868 -0.00555 0.04248 0.00023 42 1PX 0.01193 0.40174 0.16985 0.10232 0.01485 43 1PY -0.00193 -0.00166 -0.28637 0.01237 0.00542 44 1PZ 0.00526 0.30104 -0.21806 -0.14971 0.01325 45 15 C 1S -0.00367 -0.00905 -0.00556 -0.04248 0.00026 46 1PX -0.01190 0.40209 0.16983 -0.10212 0.01491 47 1PY -0.00197 0.00131 0.28653 0.01224 -0.00543 48 1PZ -0.00523 0.30060 -0.21786 0.14986 0.01318 49 16 H 1S 0.00042 -0.00646 0.04749 0.30448 -0.00354 50 17 H 1S -0.00007 -0.01413 0.02853 0.20443 -0.00207 51 18 H 1S 0.00005 -0.01349 0.02853 -0.20443 -0.00197 52 19 H 1S -0.00043 -0.00693 0.04749 -0.30448 -0.00339 53 20 H 1S -0.00856 -0.27325 -0.03871 -0.04504 -0.01228 54 21 H 1S -0.00795 0.27396 -0.03360 0.05469 0.01121 55 22 H 1S 0.00853 -0.27357 -0.03880 0.04497 -0.01231 56 23 H 1S 0.00797 0.27425 -0.03369 -0.05462 0.01122 21 22 23 24 25 O O O O O Eigenvalues -- -0.49515 -0.48329 -0.47043 -0.46682 -0.45155 1 1 C 1S -0.07328 0.00217 0.00287 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1S 0.00002 0.06287 0.00528 0.01167 0.00000 10 1PX 0.00000 0.02851 0.00089 -0.00755 0.00000 11 1PY 0.05216 -0.00001 0.00000 -0.00001 0.00092 12 1PZ 0.00000 -0.02285 0.00208 0.01950 0.00000 13 4 C 1S 0.06703 -0.30840 -0.01366 0.00940 -0.00077 14 1PX 0.22112 -0.12398 -0.00481 0.00518 0.00002 15 1PY -0.39754 0.30024 0.01355 -0.01123 -0.00075 16 1PZ -0.20986 0.11603 0.00513 -0.01144 -0.00246 17 5 H 1S 0.48743 0.52055 0.02383 -0.02487 0.00135 18 6 H 1S -0.00001 -0.02027 -0.00616 -0.03066 0.00001 19 7 H 1S -0.00001 -0.01711 -0.00183 -0.00858 0.00000 20 8 H 1S -0.48709 0.52088 0.02381 -0.02483 -0.00134 21 9 O 1S 0.02830 -0.00282 0.00007 0.00163 0.00022 22 1PX 0.00155 0.05958 0.00257 -0.00410 -0.00036 23 1PY 0.06596 -0.05034 -0.00207 0.00523 0.00068 24 1PZ -0.00362 -0.05882 -0.00322 -0.00381 -0.00100 25 10 C 1S -0.00119 -0.02013 0.36138 -0.07189 -0.29864 26 1PX 0.00014 0.00300 0.08453 0.05226 -0.14012 27 1PY -0.00398 -0.00885 -0.17150 -0.37655 0.03896 28 1PZ 0.00295 0.00662 -0.11763 -0.08263 0.16292 29 11 C 1S -0.00541 -0.00690 -0.08571 -0.21348 0.37841 30 1PX 0.00042 -0.00968 0.25752 0.01090 -0.03561 31 1PY 0.00260 -0.00244 -0.06228 -0.10963 0.13363 32 1PZ 0.00387 0.01665 -0.35514 -0.01672 0.07321 33 12 C 1S 0.00540 -0.00690 -0.08571 -0.21348 -0.37827 34 1PX -0.00044 -0.00968 0.25756 0.01077 0.03553 35 1PY 0.00260 0.00243 0.06255 0.10964 0.13360 36 1PZ -0.00384 0.01664 -0.35505 -0.01674 -0.07315 37 13 C 1S 0.00115 -0.02013 0.36137 -0.07188 0.29865 38 1PX -0.00014 0.00300 0.08444 0.05219 0.14008 39 1PY -0.00397 0.00884 0.17159 0.37660 0.03891 40 1PZ -0.00295 0.00661 -0.11756 -0.08239 -0.16282 41 14 C 1S 0.00780 -0.00665 -0.06780 -0.17892 -0.15353 42 1PX -0.00991 -0.00422 -0.06560 0.05396 -0.06238 43 1PY 0.00178 0.00173 0.04230 0.06482 -0.00609 44 1PZ -0.00618 -0.01301 0.09700 -0.04256 -0.09255 45 15 C 1S -0.00780 -0.00664 -0.06779 -0.17890 0.15365 46 1PX 0.00994 -0.00423 -0.06550 0.05488 0.06243 47 1PY 0.00178 -0.00172 -0.04238 -0.06478 -0.00610 48 1PZ 0.00619 -0.01300 0.09704 -0.04193 0.09259 49 16 H 1S 0.00091 0.01986 -0.10763 0.39389 0.18684 50 17 H 1S 0.00414 0.02098 -0.28720 0.18480 -0.28369 51 18 H 1S -0.00411 0.02097 -0.28719 0.18479 0.28356 52 19 H 1S -0.00087 0.01985 -0.10762 0.39388 -0.18701 53 20 H 1S -0.01207 -0.00327 0.01165 0.17852 0.04530 54 21 H 1S -0.00412 0.01762 0.00256 0.14570 -0.20497 55 22 H 1S 0.01210 -0.00328 0.01169 0.17944 -0.04540 56 23 H 1S 0.00409 0.01764 0.00260 0.14665 0.20482 51 52 53 54 55 V V V V V Eigenvalues -- 0.22226 0.22973 0.23258 0.23807 0.24084 1 1 C 1S 0.00081 0.00257 -0.00235 0.00301 0.00021 2 1PX -0.00602 -0.00098 -0.00110 -0.00200 -0.00010 3 1PY -0.00517 0.00036 -0.00275 -0.00181 -0.00020 4 1PZ 0.01092 0.00705 -0.00096 0.01143 0.00030 5 2 O 1S -0.00124 -0.00145 0.00006 -0.00104 -0.00004 6 1PX 0.00402 0.00264 -0.00117 0.00398 0.00005 7 1PY 0.00470 0.00358 -0.00078 0.00426 0.00011 8 1PZ 0.00635 0.00658 -0.00209 0.00642 0.00014 9 3 C 1S 0.00001 -0.01262 0.00000 -0.00001 0.00000 10 1PX -0.00001 0.00764 0.00000 0.00000 0.00000 11 1PY 0.00700 0.00000 -0.00156 0.00643 0.00012 12 1PZ 0.00002 -0.01763 0.00000 0.00000 0.00000 13 4 C 1S -0.00080 0.00257 0.00235 -0.00301 -0.00021 14 1PX 0.00603 -0.00099 0.00110 0.00200 0.00010 15 1PY -0.00518 -0.00036 -0.00274 -0.00180 -0.00020 16 1PZ -0.01097 0.00706 0.00097 -0.01144 -0.00030 17 5 H 1S 0.01149 0.00329 0.00436 0.00737 0.00018 18 6 H 1S -0.00003 0.03122 0.00000 0.00001 0.00000 19 7 H 1S -0.00001 0.00909 0.00000 0.00000 0.00000 20 8 H 1S -0.01154 0.00330 -0.00435 -0.00738 -0.00018 21 9 O 1S 0.00124 -0.00145 -0.00006 0.00104 0.00004 22 1PX -0.00404 0.00265 0.00118 -0.00398 -0.00005 23 1PY 0.00472 -0.00359 -0.00079 0.00427 0.00011 24 1PZ -0.00637 0.00659 0.00209 -0.00643 -0.00014 25 10 C 1S -0.06961 -0.21470 0.20654 0.13982 0.14315 26 1PX 0.01966 -0.01106 -0.04017 0.08535 0.04444 27 1PY 0.00674 -0.21012 0.28095 0.09572 -0.30523 28 1PZ 0.08253 0.01279 0.05633 -0.11065 -0.06555 29 11 C 1S 0.08991 0.15758 0.26454 -0.04835 -0.07955 30 1PX -0.03402 0.05944 0.10374 0.04680 0.26213 31 1PY 0.03674 0.13904 -0.12469 -0.11938 0.15073 32 1PZ -0.00526 -0.07868 -0.13706 -0.06886 -0.35955 33 12 C 1S -0.09042 0.15769 -0.26449 0.04818 0.07962 34 1PX 0.03406 0.05953 -0.10368 -0.04676 -0.26226 35 1PY 0.03702 -0.13900 -0.12483 -0.11931 0.15041 36 1PZ 0.00518 -0.07871 0.13700 0.06885 0.35957 37 13 C 1S 0.06943 -0.21473 -0.20659 -0.13975 -0.14317 38 1PX -0.01948 -0.01120 0.04001 -0.08534 -0.04432 39 1PY 0.00771 0.21006 0.28102 0.09563 -0.30530 40 1PZ -0.08279 0.01293 -0.05620 0.11056 0.06549 41 14 C 1S -0.01481 0.22629 0.09115 -0.38217 0.07637 42 1PX 0.37152 -0.07619 -0.02631 0.14083 0.06795 43 1PY -0.00376 -0.14370 -0.12567 0.02327 0.05388 44 1PZ 0.28076 0.08895 0.02369 -0.15628 -0.09691 45 15 C 1S 0.01441 0.22634 -0.09113 0.38224 -0.07645 46 1PX -0.37150 -0.07613 0.02633 -0.14076 -0.06794 47 1PY -0.00369 0.14366 -0.12564 0.02320 0.05376 48 1PZ -0.28066 0.08915 -0.02375 0.15638 0.09692 49 16 H 1S 0.04408 0.33151 -0.37144 -0.15681 0.15074 50 17 H 1S -0.07147 -0.24279 -0.26732 0.01751 -0.32752 51 18 H 1S 0.07184 -0.24286 0.26727 -0.01733 0.32746 52 19 H 1S -0.04310 0.33150 0.37150 0.15676 -0.15073 53 20 H 1S 0.36907 -0.23143 -0.11438 0.34143 0.00974 54 21 H 1S 0.34174 -0.21594 0.10305 -0.30927 -0.01453 55 22 H 1S -0.36862 -0.23146 0.11440 -0.34148 -0.00973 56 23 H 1S -0.34142 -0.21587 -0.10312 0.30922 0.01464 56 V Eigenvalues -- 0.24225 1 1 C 1S 0.00311 2 1PX -0.00093 3 1PY 0.00099 4 1PZ 0.00668 5 2 O 1S -0.00126 6 1PX 0.00274 7 1PY 0.00341 8 1PZ 0.00628 9 3 C 1S -0.00945 10 1PX 0.00702 11 1PY 0.00000 12 1PZ -0.01406 13 4 C 1S 0.00311 14 1PX -0.00093 15 1PY -0.00099 16 1PZ 0.00670 17 5 H 1S 0.00215 18 6 H 1S 0.02581 19 7 H 1S 0.00728 20 8 H 1S 0.00216 21 9 O 1S -0.00126 22 1PX 0.00274 23 1PY -0.00342 24 1PZ 0.00629 25 10 C 1S 0.10065 26 1PX 0.15948 27 1PY -0.00478 28 1PZ -0.21603 29 11 C 1S -0.28396 30 1PX -0.02728 31 1PY -0.21612 32 1PZ 0.03156 33 12 C 1S -0.28398 34 1PX -0.02747 35 1PY 0.21618 36 1PZ 0.03169 37 13 C 1S 0.10067 38 1PX 0.15956 39 1PY 0.00485 40 1PZ -0.21603 41 14 C 1S 0.26820 42 1PX -0.05545 43 1PY -0.16065 44 1PZ 0.06558 45 15 C 1S 0.26801 46 1PX -0.05537 47 1PY 0.16060 48 1PZ 0.06568 49 16 H 1S -0.05455 50 17 H 1S 0.28988 51 18 H 1S 0.28999 52 19 H 1S -0.05464 53 20 H 1S -0.22432 54 21 H 1S -0.21345 55 22 H 1S -0.22415 56 23 H 1S -0.21359 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12152 2 1PX 0.09529 0.95699 3 1PY 0.02838 0.07611 0.98071 4 1PZ -0.09965 0.11945 -0.08057 0.95855 5 2 O 1S 0.08915 -0.19923 0.10330 0.20158 1.85923 6 1PX 0.27192 -0.19413 0.20156 0.46212 -0.06292 7 1PY -0.17152 0.24286 0.00754 -0.24773 0.25494 8 1PZ -0.27590 0.46657 -0.20400 -0.19808 0.06896 9 3 C 1S 0.01950 -0.02817 0.04807 0.02823 0.05967 10 1PX 0.00195 -0.00146 0.02226 -0.01155 0.11002 11 1PY 0.04338 0.05001 -0.01389 -0.05352 0.23525 12 1PZ -0.00149 -0.01042 -0.01994 -0.00072 -0.10407 13 4 C 1S 0.34147 0.00845 -0.51439 -0.01434 0.01874 14 1PX 0.00837 0.53972 -0.03084 0.37947 0.02681 15 1PY 0.51440 0.03086 -0.57114 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0.000000 0.000000 19 H 0.867349 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.851382 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.862473 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.851408 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.862480 Mulliken charges: 1 1 C -0.017768 2 O -0.402991 3 C 0.198142 4 C -0.017787 5 H 0.191558 6 H 0.129013 7 H 0.131996 8 H 0.191560 9 O -0.402997 10 C -0.120626 11 C -0.177684 12 C -0.177682 13 C -0.120625 14 C -0.261028 15 C -0.261007 16 H 0.132652 17 H 0.140183 18 H 0.140184 19 H 0.132651 20 H 0.148618 21 H 0.137527 22 H 0.148592 23 H 0.137520 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.173789 2 O -0.402991 3 C 0.459151 4 C 0.173772 9 O -0.402997 10 C 0.012026 11 C -0.037501 12 C -0.037498 13 C 0.012026 14 C 0.025110 15 C 0.025112 APT charges: 1 1 C -0.017768 2 O -0.402991 3 C 0.198142 4 C -0.017787 5 H 0.191558 6 H 0.129013 7 H 0.131996 8 H 0.191560 9 O -0.402997 10 C -0.120626 11 C -0.177684 12 C -0.177682 13 C -0.120625 14 C -0.261028 15 C -0.261007 16 H 0.132652 17 H 0.140183 18 H 0.140184 19 H 0.132651 20 H 0.148618 21 H 0.137527 22 H 0.148592 23 H 0.137520 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.173789 2 O -0.402991 3 C 0.459151 4 C 0.173772 9 O -0.402997 10 C 0.012026 11 C -0.037501 12 C -0.037498 13 C 0.012026 14 C 0.025110 15 C 0.025112 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2787 Y= -0.0001 Z= 0.3676 Tot= 0.4612 N-N= 3.617875295993D+02 E-N=-6.474831952753D+02 KE=-3.714472776786D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.181810 -1.009053 2 O -1.071364 -0.858139 3 O -1.071137 -1.114476 4 O -0.979094 -0.925786 5 O -0.952699 -0.998356 6 O -0.949683 -0.984774 7 O -0.886481 -0.795768 8 O -0.813322 -0.718472 9 O -0.797136 -0.824490 10 O -0.760617 -0.785300 11 O -0.659851 -0.595854 12 O -0.639945 -0.585717 13 O -0.630511 -0.636382 14 O -0.588084 -0.652111 15 O -0.583027 -0.459975 16 O -0.577081 -0.509531 17 O -0.567027 -0.600576 18 O -0.534150 -0.496594 19 O -0.511674 -0.531434 20 O -0.507444 -0.438661 21 O -0.495154 -0.324223 22 O -0.483286 -0.508371 23 O -0.470433 -0.379388 24 O -0.466817 -0.436559 25 O -0.451550 -0.428859 26 O -0.427179 -0.445185 27 O -0.416831 -0.443096 28 O -0.414498 -0.447731 29 O -0.322166 -0.378824 30 O -0.322068 -0.258679 31 V 0.021108 -0.299154 32 V 0.029792 -0.254009 33 V 0.048934 -0.179868 34 V 0.070660 -0.142409 35 V 0.079814 -0.258059 36 V 0.099430 -0.125475 37 V 0.148259 -0.216102 38 V 0.151852 -0.098805 39 V 0.154064 -0.223900 40 V 0.168930 -0.200637 41 V 0.171699 -0.217101 42 V 0.172950 -0.268138 43 V 0.179981 -0.240940 44 V 0.182762 -0.195034 45 V 0.200151 -0.274937 46 V 0.204475 -0.224117 47 V 0.206036 -0.250963 48 V 0.210519 -0.214738 49 V 0.216809 -0.251406 50 V 0.220903 -0.256696 51 V 0.222264 -0.250881 52 V 0.229731 -0.263691 53 V 0.232583 -0.243018 54 V 0.238070 -0.260327 55 V 0.240838 -0.189515 56 V 0.242254 -0.228701 Total kinetic energy from orbitals=-3.714472776786D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 41.003 0.000 77.619 -24.842 0.002 50.933 This type of calculation cannot be archived. PENOTUS DIED A HUNDRED YEARS OLD WANTING BUT TWO... AND HE USED TO SAY BEFORE HE DIED, HAVING SPENT HIS WHOLE LIFE IN VAINLY SEARCHING AFTER THE PHILOSOPHER'S STONE, THAT IF HE HAD A MORTAL ENEMY HE DID NOT DARE TO ENCOUNTER OPENLY, HE WOULD ADVISE HIM ABOVE ALL THINGS TO GIVE HIMSELF UP TO THE STUDY AND PRACTICE OF ALCHEMY. -- NICOLAS LEMERY, M.D. "A COURSE OF CHYMISTRY", WALTER KETTILBY, LONDON, 1686 Job cpu time: 0 days 0 hours 3 minutes 54.0 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 13 15:58:43 2017.