Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8264. 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 22-Feb-2018 ****************************************** %nprocshared=7 Will use up to 7 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\E XO\TS_IRC_PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,recorrect=never,calcall) pm6 geom=connectivity gf print integral=grid=ultrafine pop=full ---------------------------------------------------------------------- 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 0.62816 0.70024 -0.99633 C -1.09411 1.35485 0.10116 C -1.09418 -1.3548 0.10086 C 0.62828 -0.70062 -0.99616 H 0.36771 1.41632 -1.7524 H 0.36813 -1.41687 -1.75218 C -2.02351 0.70329 -0.70237 H -2.61822 1.2485 -1.42836 C -2.02354 -0.70304 -0.70255 H -2.61827 -1.24805 -1.42866 H -0.93477 -2.42863 0.00783 H -0.93459 2.42868 0.00835 C -0.7031 -0.77062 1.43434 H -1.42178 -1.14243 2.19436 H 0.28827 -1.16056 1.7411 C -0.70303 0.77035 1.43449 H -1.42168 1.14207 2.1946 H 0.28838 1.1601 1.74135 O 1.69749 -1.16496 -0.19864 O 1.69726 1.16509 -0.19902 C 2.36127 0.0002 0.35915 H 2.21804 0.00045 1.44734 H 3.40329 0.00022 0.01244 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 0.628159 0.700244 -0.996326 2 6 0 -1.094105 1.354849 0.101161 3 6 0 -1.094176 -1.354797 0.100857 4 6 0 0.628281 -0.700618 -0.996163 5 1 0 0.367713 1.416317 -1.752404 6 1 0 0.368128 -1.416872 -1.752175 7 6 0 -2.023512 0.703294 -0.702370 8 1 0 -2.618224 1.248496 -1.428355 9 6 0 -2.023538 -0.703036 -0.702548 10 1 0 -2.618271 -1.248045 -1.428656 11 1 0 -0.934765 -2.428625 0.007827 12 1 0 -0.934593 2.428682 0.008345 13 6 0 -0.703103 -0.770622 1.434338 14 1 0 -1.421783 -1.142434 2.194364 15 1 0 0.288270 -1.160562 1.741097 16 6 0 -0.703028 0.770346 1.434489 17 1 0 -1.421675 1.142068 2.194598 18 1 0 0.288377 1.160104 1.741350 19 8 0 1.697494 -1.164960 -0.198644 20 8 0 1.697256 1.165090 -0.199020 21 6 0 2.361271 0.000200 0.359153 22 1 0 2.218044 0.000445 1.447336 23 1 0 3.403291 0.000222 0.012442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.144570 0.000000 3 C 2.897144 2.709646 0.000000 4 C 1.400862 2.897530 2.144356 0.000000 5 H 1.073428 2.361439 3.640161 2.263009 0.000000 6 H 2.262986 3.640799 2.361337 1.073431 2.833189 7 C 2.667917 1.390677 2.396785 3.014845 2.707200 8 H 3.320577 2.161867 3.382062 3.811250 3.008154 9 C 3.014465 2.396807 1.390671 2.668025 3.363322 10 H 3.810780 3.382082 2.161868 3.320667 4.014939 11 H 3.638801 3.787978 1.089575 2.537147 4.424753 12 H 2.537529 1.089576 3.787973 3.639249 2.412700 13 C 3.137488 2.539266 1.507438 2.772151 4.010570 14 H 4.216423 3.274949 2.129600 3.818040 5.032542 15 H 3.327403 3.305699 2.153897 2.796381 4.341793 16 C 2.772334 1.507431 2.539253 3.137545 3.423456 17 H 3.818249 2.129567 3.274957 4.216488 4.342343 18 H 2.796747 2.153927 3.305661 3.327431 3.504034 19 O 2.293199 3.772578 2.814100 1.412397 3.293247 20 O 1.412355 2.813861 3.772512 2.293253 2.060049 21 C 2.308909 3.720384 3.720598 2.308957 3.230841 22 H 2.998156 3.823209 3.823675 2.998253 3.958125 23 H 3.034634 4.697814 4.697989 3.034657 3.786125 6 7 8 9 10 6 H 0.000000 7 C 3.364095 0.000000 8 H 4.015886 1.085349 0.000000 9 C 2.707646 1.406330 2.165392 0.000000 10 H 3.008612 2.165399 2.496541 1.085346 0.000000 11 H 2.412215 3.390968 4.291605 2.160490 2.508275 12 H 4.425472 2.160515 2.508298 3.390992 4.291627 13 C 3.423308 2.912289 3.992435 2.512847 3.477432 14 H 4.342150 3.487099 4.502456 2.991200 3.816937 15 H 3.503573 3.845624 4.929168 3.394877 4.301508 16 C 4.010751 2.512835 3.477424 2.912306 3.992450 17 H 5.032751 2.991179 3.816916 3.487134 4.502494 18 H 4.341875 3.394889 4.301531 3.845631 4.929171 19 O 2.060129 4.194043 5.095329 3.783302 4.488392 20 O 3.293235 3.782953 4.487938 4.193774 5.094997 21 C 3.230854 4.565906 5.435881 4.565994 5.436011 22 H 3.958263 4.806873 5.763395 4.807068 5.763679 23 H 3.786059 5.518646 6.316069 5.518719 6.316181 11 12 13 14 15 11 H 0.000000 12 H 4.857307 0.000000 13 C 2.199449 3.510355 0.000000 14 H 2.583102 4.215318 1.110128 0.000000 15 H 2.471442 4.168992 1.108591 1.769198 0.000000 16 C 3.510339 2.199452 1.540968 2.180079 2.192051 17 H 4.215317 2.583085 2.180074 2.284502 2.903736 18 H 4.168951 2.471488 2.192029 2.903713 2.320666 19 O 2.927160 4.459259 2.930017 3.931524 2.397609 20 O 4.459272 2.926823 3.489493 4.558658 3.340352 21 C 4.109316 4.108931 3.337750 4.357191 2.748540 22 H 4.232348 4.231566 3.021227 3.887488 2.271180 23 H 4.971725 4.971385 4.413441 5.417360 3.746868 16 17 18 19 20 16 C 0.000000 17 H 1.110134 0.000000 18 H 1.108584 1.769191 0.000000 19 O 3.489275 4.558421 3.339927 0.000000 20 O 2.930109 3.931624 2.397916 2.330050 0.000000 21 C 3.337574 4.356995 2.748224 1.452355 1.452392 22 H 3.020857 3.887063 2.270433 2.082881 2.082812 23 H 4.413294 5.417187 3.746617 2.076523 2.076581 21 22 23 21 C 0.000000 22 H 1.097568 0.000000 23 H 1.098187 1.861110 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): 1.9000567 1.0978086 1.0231792 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.187048477907 1.323269386196 -1.882783279073 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -2.067558810621 2.560293561414 0.191166585329 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -2.067692981176 -2.560195295655 0.190592108584 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 1.187279024496 -1.323976143770 -1.882475253714 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 0.694876865502 2.676451247350 -3.311563634173 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 0.695661101847 -2.677500045354 -3.311130886889 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 19 - 22 -3.823883506608 1.329033050902 -1.327286943955 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 23 - 23 -4.947726314548 2.359315518003 -2.699199770538 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 C9 Shell 9 SP 6 bf 24 - 27 -3.823932639487 -1.328545501559 -1.327623315207 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 H10 Shell 10 S 6 bf 28 - 28 -4.947815131677 -2.358463251517 -2.699768578104 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 29 - 29 -1.766449848607 -4.589436129479 0.014790886442 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 -1.766124815712 4.589543843869 0.015769764579 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 C13 Shell 13 SP 6 bf 31 - 34 -1.328672113210 -1.456264531977 2.710506001991 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 H14 Shell 14 S 6 bf 35 - 35 -2.686780490393 -2.158887384897 4.146746995863 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 36 - 36 0.544751352327 -2.193144340234 3.290196500789 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C16 Shell 16 SP 6 bf 37 - 40 -1.328530383750 1.455742967564 2.710791350637 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H17 Shell 17 S 6 bf 41 - 41 -2.686576399970 2.158195745132 4.147189191779 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 42 - 42 0.544953553023 2.192278845665 3.290674601500 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O19 Shell 19 SP 6 bf 43 - 46 3.207798772217 -2.201455355766 -0.375382757941 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O20 Shell 20 SP 6 bf 47 - 50 3.207349017397 2.201701020164 -0.376093294967 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C21 Shell 21 SP 6 bf 51 - 54 4.462155515525 0.000377945227 0.678700809804 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H22 Shell 22 S 6 bf 55 - 55 4.191495710690 0.000840928129 2.735068662266 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H23 Shell 23 S 6 bf 56 - 56 6.431287940515 0.000419519202 0.023511972545 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 383.3655948698 Hartrees. Integral buffers will 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=911065. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.543299283413E-02 A.U. after 18 cycles NFock= 17 Conv=0.72D-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 -1.06196 -0.97186 -0.94749 Alpha occ. eigenvalues -- -0.94382 -0.87094 -0.80574 -0.78358 -0.76468 Alpha occ. eigenvalues -- -0.65774 -0.64638 -0.62452 -0.59963 -0.57200 Alpha occ. eigenvalues -- -0.57092 -0.55800 -0.52432 -0.50339 -0.50086 Alpha occ. eigenvalues -- -0.49232 -0.48981 -0.47426 -0.46325 -0.43306 Alpha occ. eigenvalues -- -0.42411 -0.42275 -0.39272 -0.30820 -0.30190 Alpha virt. eigenvalues -- 0.01160 0.01458 0.05898 0.07900 0.08624 Alpha virt. eigenvalues -- 0.10959 0.15053 0.15320 0.15899 0.16613 Alpha virt. eigenvalues -- 0.17783 0.17929 0.18452 0.18523 0.19413 Alpha virt. eigenvalues -- 0.20262 0.20760 0.20874 0.21392 0.21796 Alpha virt. eigenvalues -- 0.22340 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 -1.06196 -0.97186 -0.94749 1 1 C 1S 0.29183 0.07906 -0.15746 0.36394 -0.22048 2 1PX 0.13050 -0.09778 -0.11555 -0.00270 -0.01717 3 1PY -0.07002 -0.01765 -0.11108 -0.07828 0.04182 4 1PZ 0.10480 -0.00691 -0.08464 -0.04911 0.00418 5 2 C 1S 0.07569 0.34942 -0.04559 -0.01424 0.04443 6 1PX 0.01825 -0.03887 -0.01516 -0.02025 -0.12745 7 1PY -0.02593 -0.10882 -0.00249 0.00168 -0.03209 8 1PZ 0.00111 0.00649 0.00277 -0.13297 -0.13712 9 3 C 1S 0.07569 0.34946 0.04557 -0.01401 0.04306 10 1PX 0.01826 -0.03885 0.01517 -0.02024 -0.12737 11 1PY 0.02592 0.10882 -0.00250 -0.00166 0.03218 12 1PZ 0.00112 0.00651 -0.00275 -0.13297 -0.13711 13 4 C 1S 0.29179 0.07909 0.15747 0.36396 -0.22076 14 1PX 0.13046 -0.09778 0.11557 -0.00271 -0.01700 15 1PY 0.07010 0.01762 -0.11100 0.07825 -0.04162 16 1PZ 0.10477 -0.00691 0.08468 -0.04912 0.00418 17 5 H 1S 0.07242 0.05048 -0.06545 0.16179 -0.08329 18 6 H 1S 0.07241 0.05048 0.06543 0.16181 -0.08354 19 7 C 1S 0.05037 0.35475 -0.01504 0.14085 0.38500 20 1PX 0.02396 0.08928 -0.00892 0.01437 -0.01161 21 1PY -0.00886 -0.06372 -0.01132 -0.03199 -0.09479 22 1PZ 0.01353 0.07420 -0.00401 -0.03796 -0.02298 23 8 H 1S 0.01265 0.10626 -0.00634 0.06572 0.16469 24 9 C 1S 0.05036 0.35475 0.01499 0.14095 0.38429 25 1PX 0.02395 0.08929 0.00891 0.01441 -0.01185 26 1PY 0.00885 0.06369 -0.01133 0.03192 0.09530 27 1PZ 0.01353 0.07422 0.00400 -0.03792 -0.02314 28 10 H 1S 0.01265 0.10626 0.00632 0.06576 0.16436 29 11 H 1S 0.02719 0.11188 0.02571 0.00016 -0.00090 30 12 H 1S 0.02719 0.11186 -0.02571 0.00005 -0.00024 31 13 C 1S 0.08110 0.32370 0.02501 -0.30782 -0.28403 32 1PX 0.01142 -0.03522 0.00482 -0.00653 -0.03090 33 1PY 0.01309 0.04999 -0.01502 -0.05629 -0.04990 34 1PZ -0.02366 -0.07932 -0.01047 -0.03815 -0.04052 35 14 H 1S 0.02515 0.12582 0.00897 -0.14065 -0.12428 36 15 H 1S 0.04719 0.11257 0.02052 -0.14374 -0.13445 37 16 C 1S 0.08110 0.32369 -0.02501 -0.30796 -0.28332 38 1PX 0.01142 -0.03523 -0.00481 -0.00652 -0.03097 39 1PY -0.01308 -0.04998 -0.01502 0.05622 0.05034 40 1PZ -0.02366 -0.07932 0.01048 -0.03810 -0.04075 41 17 H 1S 0.02516 0.12582 -0.00897 -0.14071 -0.12395 42 18 H 1S 0.04720 0.11257 -0.02050 -0.14382 -0.13412 43 19 O 1S 0.47128 -0.14688 0.62427 -0.04703 0.05217 44 1PX -0.05745 -0.03527 -0.05469 -0.16516 0.14878 45 1PY 0.21078 -0.05207 0.08858 -0.04783 0.05381 46 1PZ -0.03220 -0.00506 -0.03462 -0.15668 0.10296 47 20 O 1S 0.47133 -0.14694 -0.62422 -0.04705 0.05188 48 1PX -0.05743 -0.03527 0.05470 -0.16516 0.14860 49 1PY -0.21081 0.05206 0.08857 0.04774 -0.05366 50 1PZ -0.03215 -0.00507 0.03461 -0.15669 0.10289 51 21 C 1S 0.33187 -0.11907 0.00006 -0.34961 0.29618 52 1PX -0.15154 0.02324 0.00001 -0.02437 0.03454 53 1PY -0.00003 0.00000 -0.25059 -0.00001 -0.00011 54 1PZ -0.11793 0.04123 0.00002 -0.04428 0.00184 55 22 H 1S 0.10831 -0.02761 0.00001 -0.18249 0.12000 56 23 H 1S 0.10119 -0.04737 0.00002 -0.15743 0.14580 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 -0.08292 0.26144 0.33699 0.09353 -0.04193 2 1PX 0.05054 -0.11499 0.02718 0.02450 -0.06283 3 1PY -0.05895 -0.21541 0.22900 0.06337 0.08149 4 1PZ -0.00117 -0.11219 -0.03622 0.00894 0.03022 5 2 C 1S -0.45388 -0.02351 -0.05762 -0.06515 0.36562 6 1PX 0.03362 0.04072 0.02488 0.17618 0.02624 7 1PY -0.01887 -0.00080 0.00320 0.00861 0.13715 8 1PZ -0.00224 -0.01770 -0.11100 0.23801 -0.01591 9 3 C 1S 0.45401 -0.02359 0.05752 0.06512 0.36561 10 1PX -0.03399 0.04074 -0.02489 -0.17618 0.02622 11 1PY -0.01880 0.00080 0.00324 0.00868 -0.13715 12 1PZ 0.00188 -0.01776 0.11101 -0.23801 -0.01593 13 4 C 1S 0.08212 0.26146 -0.33695 -0.09354 -0.04200 14 1PX -0.05063 -0.11502 -0.02726 -0.02451 -0.06286 15 1PY -0.05909 0.21534 0.22902 0.06337 -0.08144 16 1PZ 0.00121 -0.11226 0.03613 -0.00897 0.03022 17 5 H 1S -0.07201 0.10567 0.25182 0.05400 0.01556 18 6 H 1S 0.07170 0.10570 -0.25179 -0.05401 0.01552 19 7 C 1S -0.23717 -0.07762 0.00971 -0.29741 -0.19335 20 1PX -0.07878 0.02542 0.00870 -0.01660 0.17512 21 1PY -0.16955 0.01740 0.00558 -0.19923 0.22347 22 1PZ -0.06395 -0.01097 -0.02740 0.01126 0.15041 23 8 H 1S -0.10884 -0.03510 0.01376 -0.19244 -0.13855 24 9 C 1S 0.23823 -0.07764 -0.00972 0.29743 -0.19334 25 1PX 0.07873 0.02541 -0.00870 0.01659 0.17510 26 1PY -0.16931 -0.01738 0.00561 -0.19921 -0.22352 27 1PZ 0.06386 -0.01100 0.02737 -0.01131 0.15036 28 10 H 1S 0.10930 -0.03511 -0.01377 0.19245 -0.13854 29 11 H 1S 0.21779 -0.00844 0.01275 0.01914 0.25249 30 12 H 1S -0.21778 -0.00841 -0.01284 -0.01917 0.25249 31 13 C 1S 0.23414 -0.02647 0.17099 -0.31603 -0.15476 32 1PX -0.02806 0.02642 -0.01191 -0.02754 -0.03889 33 1PY -0.13941 -0.00030 -0.09393 0.17134 -0.15149 34 1PZ -0.07897 -0.00225 0.00726 -0.03224 -0.19136 35 14 H 1S 0.11083 -0.02201 0.10083 -0.17611 -0.10277 36 15 H 1S 0.10581 0.00695 0.09157 -0.19324 -0.08798 37 16 C 1S -0.23489 -0.02636 -0.17091 0.31604 -0.15476 38 1PX 0.02797 0.02643 0.01190 0.02755 -0.03889 39 1PY -0.13930 0.00036 -0.09398 0.17132 0.15154 40 1PZ 0.07883 -0.00225 -0.00723 0.03230 -0.19134 41 17 H 1S -0.11116 -0.02196 -0.10079 0.17612 -0.10277 42 18 H 1S -0.10615 0.00703 -0.09155 0.19324 -0.08799 43 19 O 1S -0.09088 -0.37414 0.10973 0.04682 0.03745 44 1PX -0.05483 0.09069 0.28286 0.11635 0.01528 45 1PY -0.02217 0.16767 0.06261 0.02360 -0.03603 46 1PZ -0.02377 0.07007 0.24510 0.06970 0.03439 47 20 O 1S 0.09103 -0.37410 -0.10983 -0.04679 0.03742 48 1PX 0.05540 0.09074 -0.28287 -0.11638 0.01515 49 1PY -0.02236 -0.16764 0.06245 0.02357 0.03608 50 1PZ 0.02419 0.07015 -0.24511 -0.06973 0.03430 51 21 C 1S 0.00058 0.43115 0.00004 -0.00004 0.04224 52 1PX 0.00006 0.09793 0.00004 -0.00001 0.02504 53 1PY 0.06684 0.00005 -0.27617 -0.10145 -0.00005 54 1PZ 0.00000 0.08088 0.00005 0.00002 0.01771 55 22 H 1S 0.00024 0.23109 0.00000 -0.00001 0.02117 56 23 H 1S 0.00028 0.23010 0.00003 -0.00003 0.03097 11 12 13 14 15 O O O O O Eigenvalues -- -0.65774 -0.64638 -0.62452 -0.59963 -0.57200 1 1 C 1S 0.07134 0.01608 -0.04089 -0.03968 0.02120 2 1PX -0.05322 -0.09258 0.14230 0.10805 -0.25434 3 1PY 0.25469 0.06641 -0.09476 -0.02869 -0.18080 4 1PZ -0.25138 0.13373 0.03158 0.05789 -0.20227 5 2 C 1S -0.02672 -0.01466 0.05586 -0.22116 -0.00902 6 1PX 0.01840 0.11314 -0.03101 -0.13857 -0.00525 7 1PY 0.12926 0.12150 0.29059 -0.17466 0.02472 8 1PZ -0.03992 -0.06276 0.01510 0.00381 -0.08070 9 3 C 1S -0.02669 -0.01463 0.05581 0.22115 -0.00965 10 1PX 0.01844 0.11314 -0.03106 0.13856 -0.00517 11 1PY -0.12932 -0.12150 -0.29056 -0.17466 -0.02434 12 1PZ -0.03996 -0.06276 0.01504 -0.00384 -0.08097 13 4 C 1S 0.07139 0.01605 -0.04088 0.03964 0.02208 14 1PX -0.05319 -0.09257 0.14221 -0.10812 -0.25514 15 1PY -0.25478 -0.06638 0.09477 -0.02865 0.18017 16 1PZ -0.25135 0.13377 0.03150 -0.05790 -0.20346 17 5 H 1S 0.26670 0.00216 -0.09421 -0.08638 0.07143 18 6 H 1S 0.26675 0.00211 -0.09414 0.08634 0.07285 19 7 C 1S 0.01429 0.02938 0.03585 0.23070 -0.01944 20 1PX -0.06886 -0.07037 -0.19175 -0.12891 0.05223 21 1PY 0.06258 0.03263 0.19572 0.13119 0.06928 22 1PZ -0.11717 -0.16552 -0.15868 -0.10406 -0.04288 23 8 H 1S 0.10093 0.11982 0.21942 0.25445 0.01360 24 9 C 1S 0.01424 0.02936 0.03589 -0.23071 -0.01913 25 1PX -0.06885 -0.07036 -0.19177 0.12890 0.05203 26 1PY -0.06252 -0.03257 -0.19569 0.13117 -0.06942 27 1PZ -0.11717 -0.16551 -0.15875 0.10409 -0.04330 28 10 H 1S 0.10089 0.11980 0.21945 -0.25445 0.01408 29 11 H 1S 0.07864 0.08650 0.20884 0.24495 0.01407 30 12 H 1S 0.07857 0.08648 0.20889 -0.24497 0.01461 31 13 C 1S 0.03703 -0.02637 0.01677 -0.16837 0.00877 32 1PX 0.01452 0.23283 -0.02052 -0.00300 0.01598 33 1PY -0.03133 -0.06320 -0.14515 0.06479 0.02047 34 1PZ 0.12960 0.02843 0.14810 -0.17458 0.08626 35 14 H 1S 0.07533 -0.08127 0.11865 -0.17287 0.03356 36 15 H 1S 0.05293 0.16716 0.04685 -0.12667 0.02247 37 16 C 1S 0.03708 -0.02636 0.01673 0.16837 0.00837 38 1PX 0.01452 0.23286 -0.02051 0.00302 0.01577 39 1PY 0.03132 0.06317 0.14510 0.06473 -0.02064 40 1PZ 0.12963 0.02847 0.14809 0.17459 0.08571 41 17 H 1S 0.07537 -0.08127 0.11861 0.17285 0.03317 42 18 H 1S 0.05295 0.16720 0.04681 0.12667 0.02201 43 19 O 1S 0.14364 -0.00061 -0.12564 -0.02635 0.15300 44 1PX 0.11172 -0.23605 0.02288 0.12734 0.31839 45 1PY -0.27358 -0.06621 0.21348 0.04274 -0.00369 46 1PZ -0.09807 0.21827 -0.10823 0.11800 0.29450 47 20 O 1S 0.14365 -0.00064 -0.12562 0.02636 0.15343 48 1PX 0.11160 -0.23605 0.02284 -0.12723 0.31718 49 1PY 0.27360 0.06622 -0.21349 0.04255 0.00447 50 1PZ -0.09820 0.21825 -0.10823 -0.11792 0.29375 51 21 C 1S 0.09888 0.01920 -0.03062 -0.00005 -0.14288 52 1PX 0.32117 -0.22131 -0.05169 -0.00009 -0.31581 53 1PY 0.00000 0.00006 -0.00009 -0.15659 -0.00082 54 1PZ 0.05343 0.41432 -0.23577 -0.00005 -0.15203 55 22 H 1S 0.07030 0.30832 -0.16745 -0.00007 -0.15721 56 23 H 1S 0.23984 -0.20492 -0.00458 -0.00008 -0.25913 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 0.19180 -0.03203 0.03620 -0.03513 0.06865 2 1PX -0.17409 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0.30871 10 1PX 0.00455 -0.11505 -0.19570 -0.00406 -0.18061 11 1PY 0.03644 -0.13552 0.15540 -0.01697 0.21209 12 1PZ 0.01763 -0.32017 -0.19968 0.00337 -0.11321 13 4 C 1S 0.00511 0.02529 -0.00155 0.00371 0.02888 14 1PX 0.04782 -0.01220 0.01992 0.00609 0.00733 15 1PY -0.01029 0.02853 -0.01491 -0.00471 -0.02632 16 1PZ 0.04066 0.01974 0.01712 0.02327 -0.03449 17 5 H 1S 0.03387 0.00189 -0.00463 0.01231 -0.05925 18 6 H 1S 0.03384 -0.00186 0.00469 0.01230 -0.05923 19 7 C 1S -0.02214 0.08067 -0.09324 0.01061 -0.16811 20 1PX -0.00872 0.09446 0.14019 0.00813 -0.26116 21 1PY -0.01273 -0.13666 0.53664 0.00539 -0.11083 22 1PZ -0.01066 0.03756 0.07874 0.00407 -0.25806 23 8 H 1S 0.01495 0.10617 -0.07529 -0.00471 -0.13721 24 9 C 1S -0.02207 -0.08066 0.09322 0.01056 -0.16806 25 1PX -0.00860 -0.09443 -0.14019 0.00818 -0.26112 26 1PY 0.01276 -0.13665 0.53667 -0.00558 0.11087 27 1PZ -0.01061 -0.03756 -0.07863 0.00409 -0.25802 28 10 H 1S 0.01502 -0.10614 0.07528 -0.00474 -0.13725 29 11 H 1S 0.01038 0.00200 0.16734 -0.00734 -0.02037 30 12 H 1S 0.01039 -0.00199 -0.16731 -0.00727 -0.02038 31 13 C 1S -0.05760 0.27265 -0.03016 0.01627 -0.05816 32 1PX -0.09063 -0.09640 -0.06508 0.05165 -0.13997 33 1PY 0.03133 0.15987 -0.14990 -0.00949 0.02726 34 1PZ 0.03438 -0.41107 -0.08431 -0.01297 0.14295 35 14 H 1S -0.04359 0.07207 -0.01844 0.03379 -0.15623 36 15 H 1S 0.10002 0.05184 0.06769 -0.05461 0.17874 37 16 C 1S -0.05746 -0.27268 0.03014 0.01629 -0.05820 38 1PX -0.09083 0.09632 0.06507 0.05167 -0.13999 39 1PY -0.03140 0.15975 -0.14993 0.00953 -0.02726 40 1PZ 0.03399 0.41112 0.08429 -0.01299 0.14300 41 17 H 1S -0.04354 -0.07214 0.01844 0.03380 -0.15626 42 18 H 1S 0.10018 -0.05174 -0.06768 -0.05463 0.17876 43 19 O 1S -0.03143 -0.00025 -0.00372 -0.00745 0.00261 44 1PX 0.04984 0.00675 0.01450 0.06634 0.00183 45 1PY -0.00662 -0.00506 0.00133 -0.00129 0.00426 46 1PZ 0.05715 -0.00273 0.00994 -0.04638 -0.00233 47 20 O 1S -0.03142 0.00022 0.00371 -0.00746 0.00261 48 1PX 0.04987 -0.00670 -0.01447 0.06629 0.00180 49 1PY 0.00664 -0.00505 0.00133 0.00131 -0.00425 50 1PZ 0.05715 0.00277 -0.00995 -0.04641 -0.00234 51 21 C 1S -0.48799 -0.00020 -0.00007 -0.11384 0.05443 52 1PX -0.20058 -0.00008 -0.00010 -0.48016 -0.00363 53 1PY -0.00012 0.00185 0.01686 0.00009 0.00004 54 1PZ -0.33592 -0.00014 0.00004 0.44835 0.08375 55 22 H 1S 0.60039 0.00025 0.00000 -0.37953 -0.12498 56 23 H 1S 0.40678 0.00017 0.00014 0.61691 -0.00825 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 -0.03056 -0.29936 -0.11924 0.02607 0.05786 2 1PX 0.01383 0.04558 0.09098 -0.03658 -0.01148 3 1PY -0.02694 -0.27526 -0.34104 0.06159 0.06120 4 1PZ 0.01909 0.18573 0.31138 -0.03637 -0.03982 5 2 C 1S 0.17506 -0.02294 -0.06704 -0.33504 -0.16762 6 1PX -0.11656 -0.00416 0.02396 0.12706 -0.11204 7 1PY -0.05908 -0.10408 -0.02187 -0.00547 -0.31625 8 1PZ -0.00172 -0.01721 0.02747 0.12874 -0.00104 9 3 C 1S 0.17502 -0.02309 0.06708 0.33515 -0.16742 10 1PX -0.11656 -0.00409 -0.02395 -0.12701 -0.11208 11 1PY 0.05905 0.10413 -0.02182 -0.00556 0.31630 12 1PZ -0.00174 -0.01712 -0.02750 -0.12874 -0.00106 13 4 C 1S -0.03056 -0.29955 0.11880 -0.02614 0.05791 14 1PX 0.01383 0.04559 -0.09081 0.03659 -0.01149 15 1PY 0.02693 0.27572 -0.34071 0.06166 -0.06124 16 1PZ 0.01910 0.18617 -0.31106 0.03642 -0.03989 17 5 H 1S 0.05934 0.50073 0.49289 -0.08521 -0.10777 18 6 H 1S 0.05935 0.50142 -0.49215 0.08533 -0.10788 19 7 C 1S -0.04254 -0.04749 0.05176 0.41145 -0.17373 20 1PX -0.12529 -0.01530 0.02697 0.12979 0.04914 21 1PY -0.03202 -0.02180 0.00566 -0.04708 -0.09454 22 1PZ -0.14398 0.00544 0.02691 0.08496 0.05064 23 8 H 1S -0.11814 0.03730 -0.01896 -0.18679 0.22844 24 9 C 1S -0.04254 -0.04739 -0.05180 -0.41133 -0.17400 25 1PX -0.12528 -0.01524 -0.02701 -0.12987 0.04901 26 1PY 0.03202 0.02171 0.00568 -0.04713 0.09442 27 1PZ -0.14397 0.00549 -0.02692 -0.08507 0.05056 28 10 H 1S -0.11816 0.03724 0.01895 0.18656 0.22847 29 11 H 1S -0.06439 0.10242 -0.05969 -0.25958 0.41758 30 12 H 1S -0.06439 0.10229 0.05969 0.25938 0.41771 31 13 C 1S -0.06150 -0.02222 -0.00190 -0.08798 -0.12989 32 1PX 0.38352 -0.04423 -0.01786 -0.08852 0.04488 33 1PY 0.03417 0.00033 0.01899 0.01884 0.04127 34 1PZ -0.05100 0.01765 0.00394 0.06452 -0.09302 35 14 H 1S 0.35507 -0.02562 -0.00718 -0.03104 0.17563 36 15 H 1S -0.30651 0.05255 0.02906 0.14680 0.08196 37 16 C 1S -0.06154 -0.02223 0.00190 0.08804 -0.12986 38 1PX 0.38357 -0.04427 0.01778 0.08845 0.04506 39 1PY -0.03419 -0.00037 0.01900 0.01886 -0.04124 40 1PZ -0.05098 0.01765 -0.00388 -0.06444 -0.09313 41 17 H 1S 0.35511 -0.02564 0.00710 0.03090 0.17578 42 18 H 1S -0.30653 0.05262 -0.02900 -0.14681 0.08178 43 19 O 1S -0.00321 -0.00214 0.02447 -0.00472 0.00109 44 1PX -0.01073 -0.05548 -0.00734 -0.00393 0.01491 45 1PY -0.01181 -0.04696 0.05370 -0.01103 0.01363 46 1PZ 0.01088 -0.06295 0.02681 -0.00334 0.00598 47 20 O 1S -0.00320 -0.00210 -0.02447 0.00471 0.00108 48 1PX -0.01074 -0.05553 0.00723 0.00393 0.01492 49 1PY 0.01181 0.04685 0.05377 -0.01101 -0.01362 50 1PZ 0.01087 -0.06293 -0.02692 0.00334 0.00599 51 21 C 1S -0.04667 0.07710 0.00006 -0.00002 0.00083 52 1PX 0.00437 -0.02588 -0.00002 0.00000 0.01174 53 1PY -0.00002 -0.00004 0.05830 -0.01136 0.00001 54 1PZ -0.09273 -0.00563 -0.00002 -0.00003 0.02578 55 22 H 1S 0.13192 -0.04745 -0.00003 0.00004 -0.03077 56 23 H 1S 0.00033 -0.02408 -0.00002 0.00001 -0.00365 51 52 53 54 55 V V V V V Eigenvalues -- 0.22340 0.23072 0.23448 0.23711 0.23925 1 1 C 1S -0.00291 -0.01427 -0.00691 -0.00474 0.00407 2 1PX 0.00100 0.00286 0.01419 -0.01213 0.00100 3 1PY -0.00076 -0.01270 -0.02186 0.00370 -0.01157 4 1PZ -0.00156 0.00163 0.00438 -0.00307 0.00904 5 2 C 1S -0.09369 0.18443 0.18515 -0.09375 -0.00775 6 1PX 0.07723 -0.02559 0.05282 0.08331 0.07861 7 1PY -0.05234 0.20398 0.20885 0.04545 0.32547 8 1PZ 0.00141 -0.03749 0.03997 0.08576 -0.03280 9 3 C 1S 0.09361 0.18471 -0.18497 0.09369 0.00786 10 1PX -0.07728 -0.02561 -0.05276 -0.08322 -0.07887 11 1PY -0.05223 -0.20419 0.20866 0.04551 0.32542 12 1PZ -0.00142 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0.02497 0.00003 0.00003 -0.00004 52 1PX 0.00000 0.00724 0.00001 0.00001 -0.00002 53 1PY -0.00717 0.00001 0.00113 -0.01216 0.00394 54 1PZ 0.00003 0.02461 0.00003 0.00004 -0.00005 55 22 H 1S -0.00005 -0.05203 -0.00007 -0.00008 0.00010 56 23 H 1S -0.00001 -0.01282 -0.00002 -0.00001 0.00002 56 V Eigenvalues -- 0.23990 1 1 C 1S 0.00726 2 1PX 0.00837 3 1PY 0.00432 4 1PZ 0.00739 5 2 C 1S 0.02707 6 1PX -0.12059 7 1PY 0.00227 8 1PZ -0.17835 9 3 C 1S 0.02703 10 1PX -0.12049 11 1PY -0.00286 12 1PZ -0.17852 13 4 C 1S 0.00729 14 1PX 0.00838 15 1PY -0.00431 16 1PZ 0.00743 17 5 H 1S -0.00404 18 6 H 1S -0.00402 19 7 C 1S -0.21734 20 1PX 0.02896 21 1PY -0.17117 22 1PZ 0.06959 23 8 H 1S 0.26456 24 9 C 1S -0.21739 25 1PX 0.02945 26 1PY 0.17168 27 1PZ 0.07025 28 10 H 1S 0.26539 29 11 H 1S -0.01493 30 12 H 1S -0.01445 31 13 C 1S 0.31663 32 1PX 0.06472 33 1PY -0.18802 34 1PZ 0.08953 35 14 H 1S -0.23695 36 15 H 1S -0.30386 37 16 C 1S 0.31589 38 1PX 0.06473 39 1PY 0.18802 40 1PZ 0.08944 41 17 H 1S -0.23644 42 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0.00000 54 1PZ 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 1PZ 1.68403 47 20 O 1S 0.00000 1.85707 48 1PX 0.00000 0.00000 1.48805 49 1PY 0.00000 0.00000 0.00000 1.39671 50 1PZ 0.00000 0.00000 0.00000 0.00000 1.68399 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 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 21 C 1S 1.12623 52 1PX 0.00000 0.96805 53 1PY 0.00000 0.00000 0.68994 54 1PZ 0.00000 0.00000 0.00000 1.00710 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.87622 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 56 23 H 1S 0.87184 Gross orbital populations: 1 1 1 C 1S 1.13192 2 1PX 0.90471 3 1PY 0.97691 4 1PZ 0.97952 5 2 C 1S 1.12206 6 1PX 0.94923 7 1PY 1.04517 8 1PZ 0.96440 9 3 C 1S 1.12205 10 1PX 0.94917 11 1PY 1.04517 12 1PZ 0.96439 13 4 C 1S 1.13192 14 1PX 0.90472 15 1PY 0.97697 16 1PZ 0.97950 17 5 H 1S 0.82325 18 6 H 1S 0.82325 19 7 C 1S 1.10313 20 1PX 1.02334 21 1PY 1.00410 22 1PZ 1.07073 23 8 H 1S 0.85787 24 9 C 1S 1.10312 25 1PX 1.02341 26 1PY 1.00410 27 1PZ 1.07079 28 10 H 1S 0.85786 29 11 H 1S 0.87018 30 12 H 1S 0.87017 31 13 C 1S 1.08578 32 1PX 1.14046 33 1PY 0.99973 34 1PZ 1.03230 35 14 H 1S 0.86220 36 15 H 1S 0.85745 37 16 C 1S 1.08577 38 1PX 1.14044 39 1PY 0.99972 40 1PZ 1.03231 41 17 H 1S 0.86220 42 18 H 1S 0.85747 43 19 O 1S 1.85706 44 1PX 1.48808 45 1PY 1.39667 46 1PZ 1.68403 47 20 O 1S 1.85707 48 1PX 1.48805 49 1PY 1.39671 50 1PZ 1.68399 51 21 C 1S 1.12623 52 1PX 0.96805 53 1PY 0.68994 54 1PZ 1.00710 55 22 H 1S 0.87622 56 23 H 1S 0.87184 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.993062 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080855 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080779 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.993118 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.823248 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823248 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.201308 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857872 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.201422 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.857861 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.870182 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.870169 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.258267 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.862204 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.857451 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.258240 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.862204 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857471 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 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 O 6.425844 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.425822 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.791317 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.876221 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.871836 Mulliken charges: 1 1 C 0.006938 2 C -0.080855 3 C -0.080779 4 C 0.006882 5 H 0.176752 6 H 0.176752 7 C -0.201308 8 H 0.142128 9 C -0.201422 10 H 0.142139 11 H 0.129818 12 H 0.129831 13 C -0.258267 14 H 0.137796 15 H 0.142549 16 C -0.258240 17 H 0.137796 18 H 0.142529 19 O -0.425844 20 O -0.425822 21 C 0.208683 22 H 0.123779 23 H 0.128164 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.183690 2 C 0.048976 3 C 0.049039 4 C 0.183634 7 C -0.059180 9 C -0.059283 13 C 0.022079 16 C 0.022085 19 O -0.425844 20 O -0.425822 21 C 0.460626 APT charges: 1 1 C 0.006938 2 C -0.080855 3 C -0.080779 4 C 0.006882 5 H 0.176752 6 H 0.176752 7 C -0.201308 8 H 0.142128 9 C -0.201422 10 H 0.142139 11 H 0.129818 12 H 0.129831 13 C -0.258267 14 H 0.137796 15 H 0.142549 16 C -0.258240 17 H 0.137796 18 H 0.142529 19 O -0.425844 20 O -0.425822 21 C 0.208683 22 H 0.123779 23 H 0.128164 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.183690 2 C 0.048976 3 C 0.049039 4 C 0.183634 7 C -0.059180 9 C -0.059283 13 C 0.022079 16 C 0.022085 19 O -0.425844 20 O -0.425822 21 C 0.460626 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0677 Y= 0.0001 Z= 0.2350 Tot= 0.2445 N-N= 3.833655948698D+02 E-N=-6.904649318094D+02 KE=-3.754908332702D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.169902 -1.024698 2 O -1.083889 -1.115490 3 O -1.061956 -0.869016 4 O -0.971863 -0.974432 5 O -0.947495 -0.964105 6 O -0.943817 -0.982710 7 O -0.870945 -0.804202 8 O -0.805745 -0.745582 9 O -0.783581 -0.807161 10 O -0.764684 -0.793703 11 O -0.657743 -0.622435 12 O -0.646383 -0.619387 13 O -0.624521 -0.617283 14 O -0.599634 -0.643694 15 O -0.572004 -0.472054 16 O -0.570921 -0.540389 17 O -0.557999 -0.580343 18 O -0.524323 -0.499591 19 O -0.503390 -0.527388 20 O -0.500864 -0.465163 21 O -0.492316 -0.516463 22 O -0.489813 -0.350466 23 O -0.474255 -0.404784 24 O -0.463251 -0.468010 25 O -0.433058 -0.424587 26 O -0.424108 -0.433310 27 O -0.422746 -0.444424 28 O -0.392720 -0.386269 29 O -0.308195 -0.376308 30 O -0.301898 -0.301093 31 V 0.011603 -0.282773 32 V 0.014578 -0.299753 33 V 0.058975 -0.187661 34 V 0.079001 -0.152299 35 V 0.086244 -0.259063 36 V 0.109592 -0.133740 37 V 0.150528 -0.219136 38 V 0.153199 -0.229131 39 V 0.158993 -0.146485 40 V 0.166125 -0.166933 41 V 0.177829 -0.273438 42 V 0.179293 -0.222140 43 V 0.184519 -0.186227 44 V 0.185229 -0.246043 45 V 0.194127 -0.229546 46 V 0.202624 -0.265678 47 V 0.207599 -0.260454 48 V 0.208742 -0.242834 49 V 0.213920 -0.269468 50 V 0.217961 -0.266525 51 V 0.223404 -0.252215 52 V 0.230722 -0.264171 53 V 0.234484 -0.249926 54 V 0.237107 -0.260403 55 V 0.239251 -0.215189 56 V 0.239901 -0.249483 Total kinetic energy from orbitals=-3.754908332702D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 81.521 -0.001 83.842 10.164 0.003 46.265 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004520 0.000017911 -0.000008437 2 6 -0.000004983 -0.000018685 -0.000006041 3 6 0.000013865 -0.000001320 0.000004412 4 6 -0.000010683 0.000014152 0.000001021 5 1 0.000001064 -0.000004676 -0.000005518 6 1 0.000006497 0.000001734 0.000000177 7 6 0.000012530 0.000002512 0.000002742 8 1 -0.000000165 0.000000145 0.000000387 9 6 0.000003034 0.000006676 0.000000213 10 1 -0.000000040 0.000000260 0.000000386 11 1 -0.000007449 -0.000004488 0.000003978 12 1 -0.000002609 -0.000002257 -0.000000416 13 6 -0.000005298 -0.000000770 0.000001291 14 1 -0.000000653 0.000000656 -0.000000517 15 1 0.000000996 -0.000001126 0.000000114 16 6 -0.000006924 -0.000000198 0.000005045 17 1 0.000000445 -0.000001007 0.000000717 18 1 0.000001607 0.000004616 -0.000003407 19 8 -0.000009739 -0.000010344 -0.000000705 20 8 0.000010898 -0.000011665 0.000003877 21 6 -0.000001767 0.000011877 -0.000001256 22 1 0.000004711 -0.000006132 0.000002184 23 1 -0.000000816 0.000002128 -0.000000247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018685 RMS 0.000006152 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 0.622278 0.693056 -0.986834 2 6 0 -1.130310 1.358598 0.127117 3 6 0 -1.130387 -1.358546 0.126812 4 6 0 0.622406 -0.693437 -0.986671 5 1 0 0.332177 1.423066 -1.718279 6 1 0 0.332587 -1.423633 -1.718045 7 6 0 -2.040926 0.708986 -0.680254 8 1 0 -2.629917 1.245836 -1.417196 9 6 0 -2.040954 -0.708730 -0.680433 10 1 0 -2.629964 -1.245384 -1.417499 11 1 0 -0.954755 -2.429507 0.028540 12 1 0 -0.954592 2.429566 0.029065 13 6 0 -0.722193 -0.770503 1.452966 14 1 0 -1.439120 -1.141618 2.216009 15 1 0 0.269400 -1.161068 1.756821 16 6 0 -0.722118 0.770225 1.453117 17 1 0 -1.439013 1.141249 2.216243 18 1 0 0.269507 1.160608 1.757077 19 8 0 1.678140 -1.165309 -0.178565 20 8 0 1.677899 1.165436 -0.178941 21 6 0 2.342716 0.000199 0.379217 22 1 0 2.198812 0.000443 1.467237 23 1 0 3.384699 0.000223 0.032559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.180687 0.000000 3 C 2.919094 2.717144 0.000000 4 C 1.386493 2.919483 2.180481 0.000000 5 H 1.073352 2.355527 3.644286 2.258112 0.000000 6 H 2.258089 3.644928 2.355425 1.073355 2.846700 7 C 2.680839 1.379516 2.398985 3.025561 2.686824 8 H 3.326792 2.155560 3.378662 3.811001 2.982626 9 C 3.025176 2.399011 1.379506 2.680951 3.354613 10 H 3.810525 3.378686 2.155559 3.326885 3.998171 11 H 3.642584 3.793451 1.089707 2.555784 4.421526 12 H 2.556176 1.089708 3.793448 3.643046 2.392076 13 C 3.146781 2.541162 1.507017 2.786702 3.997529 14 H 4.227718 3.272601 2.122997 3.835090 5.019335 15 H 3.330156 3.311168 2.157621 2.805359 4.331052 16 C 2.786883 1.507010 2.541148 3.146842 3.405216 17 H 3.835296 2.122966 3.272605 4.227786 4.324002 18 H 2.805726 2.157650 3.311132 3.330190 3.485815 19 O 2.285096 3.788262 2.831681 1.410770 3.298791 20 O 1.410734 2.831434 3.788197 2.285148 2.060802 21 C 2.303487 3.737741 3.737959 2.303529 3.235167 22 H 2.997939 3.837129 3.837597 2.998031 3.956728 23 H 3.024921 4.715869 4.716051 3.024939 3.795762 6 7 8 9 10 6 H 0.000000 7 C 3.355390 0.000000 8 H 3.999125 1.085450 0.000000 9 C 2.687270 1.417717 2.170260 0.000000 10 H 2.983087 2.170267 2.491220 1.085447 0.000000 11 H 2.391567 3.395923 4.290042 2.154888 2.509880 12 H 4.422258 2.154913 2.509900 3.395949 4.290067 13 C 3.405062 2.911799 3.992851 2.508852 3.479176 14 H 4.323802 3.489305 4.507562 2.989812 3.825082 15 H 3.485345 3.843701 4.926825 3.388591 4.299968 16 C 3.997710 2.508840 3.479167 2.911816 3.992868 17 H 5.019543 2.989790 3.825058 3.489339 4.507600 18 H 4.331137 3.388604 4.299991 3.843710 4.926830 19 O 2.060884 4.194773 5.089909 3.780475 4.483428 20 O 3.298785 3.780121 4.482969 4.194503 5.089573 21 C 3.235185 4.565213 5.431922 4.565304 5.432053 22 H 3.956869 4.805115 5.760866 4.805312 5.761151 23 H 3.795704 5.517957 6.311017 5.518032 6.311130 11 12 13 14 15 11 H 0.000000 12 H 4.859073 0.000000 13 C 2.198947 3.510263 0.000000 14 H 2.584238 4.215549 1.110832 0.000000 15 H 2.468693 4.168447 1.108208 1.769258 0.000000 16 C 3.510245 2.198951 1.540728 2.179734 2.192084 17 H 4.215548 2.584216 2.179729 2.282867 2.903516 18 H 4.168402 2.468744 2.192063 2.903493 2.321675 19 O 2.928007 4.460662 2.929054 3.930885 2.393801 20 O 4.460665 2.927678 3.488756 4.557860 3.338212 21 C 4.110932 4.110555 3.337751 4.356585 2.746811 22 H 4.233142 4.232367 3.021064 3.885809 2.270594 23 H 4.973376 4.973044 4.413404 5.416686 3.745232 16 17 18 19 20 16 C 0.000000 17 H 1.110837 0.000000 18 H 1.108201 1.769251 0.000000 19 O 3.488540 4.557626 3.337790 0.000000 20 O 2.929144 3.930983 2.394108 2.330745 0.000000 21 C 3.337575 4.356390 2.746496 1.452994 1.453031 22 H 3.020694 3.885385 2.269847 2.082964 2.082897 23 H 4.413256 5.416513 3.744980 2.077349 2.077407 21 22 23 21 C 0.000000 22 H 1.097495 0.000000 23 H 1.098135 1.861352 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): 1.8963060 1.0946074 1.0204486 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 383.2029063414 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\EXO\TS_IRC_PM6.chk" B after Tr= -0.037076 -0.000002 0.036935 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=911065. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.643567408440E-02 A.U. after 15 cycles NFock= 14 Conv=0.82D-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=3.28D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.70D-04 Max=7.82D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.63D-04 Max=2.32D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.63D-05 Max=5.25D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.47D-06 Max=8.72D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.61D-06 Max=1.81D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=3.83D-07 Max=4.08D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 47 RMS=9.17D-08 Max=1.20D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.53D-08 Max=1.38D-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 0.009017261 -0.002853147 -0.007090233 2 6 -0.010248081 0.003149154 0.005029305 3 6 -0.010233344 -0.003168084 0.005039565 4 6 0.009015547 0.002882226 -0.007080683 5 1 -0.000745217 0.000105648 0.000961319 6 1 -0.000740157 -0.000109036 0.000967497 7 6 0.000581633 0.002800398 0.001065490 8 1 0.000439937 -0.000171715 -0.000420118 9 6 0.000570956 -0.002790200 0.001062070 10 1 0.000440079 0.000172337 -0.000420230 11 1 -0.000157902 -0.000063304 0.000155658 12 1 -0.000153482 0.000056925 0.000151617 13 6 0.000089913 0.000040999 -0.000511438 14 1 0.000172246 0.000070499 0.000182682 15 1 0.000034299 -0.000034922 -0.000282417 16 6 0.000088380 -0.000041637 -0.000507207 17 1 0.000173275 -0.000070912 0.000183881 18 1 0.000034918 0.000038450 -0.000285756 19 8 0.000364355 -0.000298119 0.000624466 20 8 0.000382222 0.000275862 0.000629226 21 6 0.000788194 0.000012501 0.000482099 22 1 0.000034587 -0.000006157 0.000030031 23 1 0.000050382 0.000002236 0.000033177 ------------------------------------------------------------------- Cartesian Forces: Max 0.010248081 RMS 0.002912269 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 = 0.000020121 at pt 18 Maximum DWI gradient std dev = 0.028906538 at pt 22 Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25762 NET REACTION COORDINATE UP TO THIS POINT = 0.25762 # 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 0.636499 0.687805 -0.997709 2 6 0 -1.146693 1.363256 0.134675 3 6 0 -1.146762 -1.363229 0.134377 4 6 0 0.636623 -0.688144 -0.997529 5 1 0 0.317944 1.428685 -1.704723 6 1 0 0.318376 -1.429272 -1.704427 7 6 0 -2.039779 0.713606 -0.678335 8 1 0 -2.622470 1.243264 -1.425390 9 6 0 -2.039809 -0.713349 -0.678506 10 1 0 -2.622519 -1.242807 -1.425684 11 1 0 -0.958509 -2.431549 0.031844 12 1 0 -0.958277 2.431561 0.032310 13 6 0 -0.722142 -0.770449 1.452300 14 1 0 -1.435667 -1.140353 2.220022 15 1 0 0.270362 -1.161493 1.751566 16 6 0 -0.722071 0.770170 1.452453 17 1 0 -1.435540 1.139984 2.220274 18 1 0 0.270472 1.161068 1.751770 19 8 0 1.678707 -1.165687 -0.177810 20 8 0 1.678489 1.165801 -0.178180 21 6 0 2.343966 0.000206 0.379946 22 1 0 2.199503 0.000373 1.467807 23 1 0 3.385854 0.000250 0.033178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.217725 0.000000 3 C 2.944211 2.726486 0.000000 4 C 1.375948 2.944545 2.217524 0.000000 5 H 1.072497 2.352196 3.649992 2.254472 0.000000 6 H 2.254477 3.650608 2.352061 1.072500 2.857958 7 C 2.695391 1.371362 2.402337 3.038077 2.669020 8 H 3.333515 2.150841 3.377039 3.812491 2.959466 9 C 3.037720 2.402334 1.371370 2.695496 3.346704 10 H 3.812037 3.377033 2.150849 3.333613 3.982595 11 H 3.651629 3.800860 1.089614 2.577502 4.421132 12 H 2.577777 1.089612 3.800839 3.651962 2.377347 13 C 3.158315 2.543438 1.506191 2.802620 3.985569 14 H 4.241441 3.271122 2.117322 3.853766 5.007867 15 H 3.333537 3.316134 2.159685 2.813491 4.319401 16 C 2.802818 1.506186 2.543438 3.158344 3.388662 17 H 3.853988 2.117311 3.271152 4.241482 4.308556 18 H 2.813821 2.159684 3.316110 3.333511 3.467163 19 O 2.279005 3.804746 2.849519 1.409229 3.303620 20 O 1.409202 2.849302 3.804699 2.279020 2.061680 21 C 2.299167 3.755366 3.755588 2.299192 3.239007 22 H 2.999052 3.851198 3.851614 2.999089 3.955412 23 H 3.015694 4.734139 4.734335 3.015712 3.804313 6 7 8 9 10 6 H 0.000000 7 C 3.347489 0.000000 8 H 3.983577 1.085430 0.000000 9 C 2.669474 1.426955 2.173859 0.000000 10 H 2.959954 2.173860 2.486072 1.085427 0.000000 11 H 2.376895 3.400808 4.289120 2.150818 2.511260 12 H 4.421779 2.150821 2.511269 3.400798 4.289106 13 C 3.388459 2.911733 3.993417 2.505961 3.480998 14 H 4.308299 3.493220 4.514328 2.991452 3.835399 15 H 3.466684 3.841506 4.923858 3.382747 4.297707 16 C 3.985720 2.505955 3.480993 2.911743 3.993426 17 H 5.008051 2.991461 3.835405 3.493267 4.514379 18 H 4.319428 3.382734 4.297699 3.841494 4.923843 19 O 2.061684 4.196356 5.085236 3.779242 4.479250 20 O 3.303596 3.778909 4.478815 4.196102 5.084912 21 C 3.238987 4.565755 5.428620 4.565848 5.428753 22 H 3.955451 4.804804 5.759061 4.804979 5.759313 23 H 3.804238 5.518389 6.306541 5.518472 6.306664 11 12 13 14 15 11 H 0.000000 12 H 4.863110 0.000000 13 C 2.198367 3.510698 0.000000 14 H 2.585147 4.215751 1.111460 0.000000 15 H 2.465889 4.168385 1.107944 1.769303 0.000000 16 C 3.510703 2.198367 1.540619 2.179101 2.192194 17 H 4.215760 2.585177 2.179099 2.280337 2.902858 18 H 4.168385 2.465871 2.192195 2.902880 2.322561 19 O 2.932792 4.465202 2.928745 3.930593 2.388712 20 O 4.465288 2.932403 3.488633 4.557158 3.335122 21 C 4.115938 4.115477 3.338394 4.355730 2.744216 22 H 4.236658 4.235906 3.021658 3.883497 2.269810 23 H 4.978668 4.978227 4.414013 5.415748 3.742832 16 17 18 19 20 16 C 0.000000 17 H 1.111463 0.000000 18 H 1.107941 1.769298 0.000000 19 O 3.488414 4.556913 3.334695 0.000000 20 O 2.928852 3.930703 2.388984 2.331488 0.000000 21 C 3.338218 4.355522 2.743881 1.453604 1.453608 22 H 3.021327 3.883099 2.269143 2.083021 2.083015 23 H 4.413860 5.415554 3.742548 2.078046 2.078046 21 22 23 21 C 0.000000 22 H 1.097411 0.000000 23 H 1.098079 1.861609 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): 1.8911584 1.0906860 1.0170949 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 382.9626690337 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\EXO\TS_IRC_PM6.chk" B after Tr= -0.000118 -0.000001 0.000182 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=911065. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.887928800557E-02 A.U. after 15 cycles NFock= 14 Conv=0.37D-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=4.84D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.56D-06 Max=8.59D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.53D-06 Max=1.68D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=3.48D-07 Max=3.70D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 41 RMS=7.91D-08 Max=1.00D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.29D-08 Max=1.04D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.85D-09 Max=1.36D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.014166373 -0.004019729 -0.011229189 2 6 -0.015959557 0.005020307 0.008029259 3 6 -0.015965158 -0.005023869 0.008031048 4 6 0.014168365 0.004027256 -0.011225702 5 1 -0.001039503 0.000273006 0.001234779 6 1 -0.001040883 -0.000272416 0.001236015 7 6 0.000613153 0.003793100 0.001491664 8 1 0.000636367 -0.000238461 -0.000660054 9 6 0.000613444 -0.003795930 0.001495469 10 1 0.000636258 0.000238399 -0.000659597 11 1 -0.000411688 -0.000190843 0.000338679 12 1 -0.000411297 0.000190118 0.000338266 13 6 -0.000123675 0.000017532 -0.000599643 14 1 0.000336659 0.000125451 0.000385491 15 1 0.000076170 -0.000038151 -0.000501722 16 6 -0.000124360 -0.000017156 -0.000600235 17 1 0.000337097 -0.000125571 0.000385528 18 1 0.000076162 0.000038306 -0.000502337 19 8 0.000941829 -0.000488488 0.001054707 20 8 0.000948689 0.000488792 0.001057175 21 6 0.001362635 -0.000001183 0.000795357 22 1 0.000062275 -0.000000572 0.000048364 23 1 0.000100645 0.000000101 0.000056677 ------------------------------------------------------------------- Cartesian Forces: Max 0.015965158 RMS 0.004545358 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 2 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000016882 at pt 45 Maximum DWI gradient std dev = 0.018707142 at pt 24 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25759 NET REACTION COORDINATE UP TO THIS POINT = 0.51521 # 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 0.650885 0.683699 -1.009049 2 6 0 -1.162874 1.368287 0.142769 3 6 0 -1.162948 -1.368263 0.142474 4 6 0 0.651011 -0.684033 -1.008867 5 1 0 0.305743 1.433622 -1.692533 6 1 0 0.306159 -1.434206 -1.692226 7 6 0 -2.039211 0.717345 -0.676828 8 1 0 -2.615286 1.240719 -1.433438 9 6 0 -2.039242 -0.717090 -0.676997 10 1 0 -2.615337 -1.240263 -1.433728 11 1 0 -0.964645 -2.434336 0.036522 12 1 0 -0.964412 2.434345 0.036985 13 6 0 -0.722408 -0.770448 1.451813 14 1 0 -1.431268 -1.138826 2.225366 15 1 0 0.271520 -1.161837 1.745220 16 6 0 -0.722337 0.770170 1.451965 17 1 0 -1.431138 1.138456 2.225618 18 1 0 0.271630 1.161413 1.745421 19 8 0 1.679574 -1.166068 -0.176984 20 8 0 1.679359 1.166183 -0.177353 21 6 0 2.345399 0.000205 0.380760 22 1 0 2.200334 0.000369 1.468446 23 1 0 3.387207 0.000250 0.033899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.255010 0.000000 3 C 2.970950 2.736550 0.000000 4 C 1.367732 2.971273 2.254818 0.000000 5 H 1.071755 2.351476 3.657166 2.251904 0.000000 6 H 2.251908 3.657764 2.351330 1.071757 2.867829 7 C 2.710742 1.365076 2.406003 3.051460 2.653963 8 H 3.340398 2.147139 3.376325 3.814922 2.938836 9 C 3.051107 2.406000 1.365082 2.710847 3.340035 10 H 3.814471 3.376318 2.147144 3.340499 3.968545 11 H 3.664055 3.809269 1.089524 2.601297 4.423191 12 H 2.601564 1.089522 3.809248 3.664380 2.367694 13 C 3.171170 2.545937 1.505266 2.819343 3.975165 14 H 4.256572 3.270300 2.112600 3.873369 4.998463 15 H 3.337052 3.320672 2.160811 2.820870 4.307636 16 C 2.819540 1.505261 2.545938 3.171196 3.374165 17 H 3.873590 2.112593 3.270330 4.256608 4.296021 18 H 2.821196 2.160808 3.320649 3.337020 3.448882 19 O 2.274240 3.821610 2.867554 1.407952 3.307973 20 O 1.407930 2.867336 3.821572 2.274250 2.062551 21 C 2.295672 3.773097 3.773325 2.295690 3.242441 22 H 3.000952 3.865202 3.865621 3.000981 3.954173 23 H 3.007042 4.752538 4.752739 3.007054 3.811896 6 7 8 9 10 6 H 0.000000 7 C 3.340804 0.000000 8 H 3.969514 1.085468 0.000000 9 C 2.654402 1.434435 2.176476 0.000000 10 H 2.939316 2.176475 2.480982 1.085466 0.000000 11 H 2.367229 3.405386 4.288523 2.147743 2.512415 12 H 4.423823 2.147746 2.512424 3.405375 4.288507 13 C 3.373946 2.911806 3.994052 2.503743 3.482851 14 H 4.295746 3.498243 4.522276 2.995197 3.847243 15 H 3.448395 3.838896 4.920345 3.377063 4.294858 16 C 3.975301 2.503740 3.482847 2.911814 3.994060 17 H 4.998630 2.995210 3.847253 3.498288 4.522327 18 H 4.307650 3.377051 4.294848 3.838882 4.920326 19 O 2.062553 4.198387 5.081055 3.779045 4.475619 20 O 3.307952 3.778717 4.475186 4.198137 5.080736 21 C 3.242423 4.567011 5.425734 4.567103 5.425866 22 H 3.954207 4.805206 5.757569 4.805380 5.757818 23 H 3.811828 5.519545 6.302521 5.519629 6.302646 11 12 13 14 15 11 H 0.000000 12 H 4.868681 0.000000 13 C 2.197783 3.511553 0.000000 14 H 2.585947 4.215984 1.112012 0.000000 15 H 2.463130 4.168707 1.107775 1.769338 0.000000 16 C 3.511560 2.197783 1.540618 2.178302 2.192350 17 H 4.215994 2.585977 2.178300 2.277282 2.901926 18 H 4.168708 2.463110 2.192351 2.901949 2.323250 19 O 2.940405 4.472070 2.928995 3.930568 2.382751 20 O 4.472162 2.940017 3.489012 4.556548 3.331362 21 C 4.123333 4.122871 3.339535 4.354672 2.740997 22 H 4.242085 4.241337 3.022723 3.880622 2.268843 23 H 4.986565 4.986123 4.415132 5.414585 3.739863 16 17 18 19 20 16 C 0.000000 17 H 1.112013 0.000000 18 H 1.107772 1.769333 0.000000 19 O 3.488791 4.556299 3.330932 0.000000 20 O 2.929103 3.930679 2.383019 2.332250 0.000000 21 C 3.339360 4.354463 2.740660 1.454164 1.454167 22 H 3.022395 3.880225 2.268179 2.083076 2.083072 23 H 4.414979 5.414389 3.739576 2.078649 2.078647 21 22 23 21 C 0.000000 22 H 1.097317 0.000000 23 H 1.098034 1.861879 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): 1.8852651 1.0862925 1.0133893 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 382.6731334940 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\EXO\TS_IRC_PM6.chk" B after Tr= -0.000104 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=911065. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120578039002E-01 A.U. after 14 cycles NFock= 13 Conv=0.83D-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 0.016631369 -0.003578666 -0.013493197 2 6 -0.018425616 0.006093833 0.009779112 3 6 -0.018432172 -0.006097187 0.009781928 4 6 0.016634297 0.003584020 -0.013491157 5 1 -0.000993084 0.000300259 0.001201784 6 1 -0.000994471 -0.000299975 0.001202995 7 6 0.000180993 0.003600877 0.001360975 8 1 0.000696329 -0.000259607 -0.000748119 9 6 0.000179582 -0.003602809 0.001363395 10 1 0.000696225 0.000259538 -0.000747784 11 1 -0.000745134 -0.000312237 0.000543098 12 1 -0.000745060 0.000312041 0.000542946 13 6 -0.000542029 -0.000043452 -0.000434406 14 1 0.000490158 0.000167598 0.000583428 15 1 0.000110672 -0.000029016 -0.000687212 16 6 -0.000542200 0.000043476 -0.000435004 17 1 0.000490324 -0.000167605 0.000583341 18 1 0.000110726 0.000029172 -0.000687500 19 8 0.001586468 -0.000575412 0.001315320 20 8 0.001591308 0.000576230 0.001317782 21 6 0.001788807 -0.000000645 0.001008387 22 1 0.000092551 -0.000000418 0.000064393 23 1 0.000139958 -0.000000016 0.000075495 ------------------------------------------------------------------- Cartesian Forces: Max 0.018432172 RMS 0.005307074 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 = 0.000011143 at pt 45 Maximum DWI gradient std dev = 0.010331460 at pt 47 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25760 NET REACTION COORDINATE UP TO THIS POINT = 0.77282 # 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 0.665343 0.680668 -1.020767 2 6 0 -1.178848 1.373526 0.151258 3 6 0 -1.178929 -1.373504 0.150965 4 6 0 0.665472 -0.680998 -1.020584 5 1 0 0.296148 1.437764 -1.682367 6 1 0 0.296550 -1.438347 -1.682049 7 6 0 -2.039144 0.720297 -0.675692 8 1 0 -2.608521 1.238287 -1.441147 9 6 0 -2.039175 -0.720044 -0.675859 10 1 0 -2.608572 -1.237831 -1.441433 11 1 0 -0.973668 -2.437937 0.042811 12 1 0 -0.973435 2.437944 0.043274 13 6 0 -0.723037 -0.770501 1.451564 14 1 0 -1.425841 -1.137120 2.232099 15 1 0 0.272872 -1.162031 1.737738 16 6 0 -0.722966 0.770223 1.451715 17 1 0 -1.425710 1.136749 2.232350 18 1 0 0.272983 1.161608 1.737937 19 8 0 1.680763 -1.166440 -0.176116 20 8 0 1.680551 1.166555 -0.176484 21 6 0 2.347019 0.000204 0.381651 22 1 0 2.201374 0.000365 1.469160 23 1 0 3.388786 0.000249 0.034739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.292321 0.000000 3 C 2.998986 2.747030 0.000000 4 C 1.361666 2.999300 2.292140 0.000000 5 H 1.071080 2.354128 3.666086 2.250224 0.000000 6 H 2.250228 3.666667 2.353972 1.071082 2.876111 7 C 2.726701 1.360391 2.409841 3.065538 2.642298 8 H 3.347513 2.144296 3.376389 3.818318 2.921486 9 C 3.065188 2.409838 1.360395 2.726807 3.335105 10 H 3.817869 3.376383 2.144300 3.347618 3.956546 11 H 3.680115 3.818522 1.089425 2.627626 4.428287 12 H 2.627888 1.089422 3.818503 3.680436 2.364326 13 C 3.185265 2.548610 1.504329 2.836808 3.966950 14 H 4.273002 3.270206 2.109019 3.893788 4.991825 15 H 3.340498 3.324674 2.161086 2.827343 4.296114 16 C 2.837004 1.504325 2.548611 3.185289 3.362540 17 H 3.894006 2.109015 3.270235 4.273034 4.287238 18 H 2.827666 2.161081 3.324653 3.340461 3.431512 19 O 2.270753 3.838747 2.885775 1.406981 3.311771 20 O 1.406964 2.885553 3.838717 2.270759 2.063446 21 C 2.292998 3.790888 3.791121 2.293011 3.245430 22 H 3.003654 3.879219 3.879639 3.003677 3.953242 23 H 2.999034 4.771032 4.771239 2.999041 3.818286 6 7 8 9 10 6 H 0.000000 7 C 3.335860 0.000000 8 H 3.957504 1.085552 0.000000 9 C 2.642724 1.440340 2.178274 0.000000 10 H 2.921958 2.178273 2.476118 1.085551 0.000000 11 H 2.363847 3.409681 4.288297 2.145449 2.513195 12 H 4.428909 2.145451 2.513203 3.409669 4.288281 13 C 3.362306 2.912015 3.994753 2.502138 3.484691 14 H 4.286948 3.504481 4.531448 3.001059 3.860549 15 H 3.431014 3.835781 4.916224 3.371404 4.291340 16 C 3.967074 2.502135 3.484688 2.912023 3.994759 17 H 4.991975 3.001074 3.860560 3.504526 4.531498 18 H 4.296118 3.371393 4.291330 3.835766 4.916204 19 O 2.063447 4.200840 5.077496 3.779809 4.472642 20 O 3.311752 3.779482 4.472209 4.200595 5.077180 21 C 3.245413 4.568909 5.423358 4.569002 5.423491 22 H 3.953273 4.806317 5.756511 4.806491 5.756759 23 H 3.818225 5.521377 6.299100 5.521461 6.299225 11 12 13 14 15 11 H 0.000000 12 H 4.875881 0.000000 13 C 2.197212 3.512848 0.000000 14 H 2.586420 4.216244 1.112465 0.000000 15 H 2.460604 4.169450 1.107712 1.769360 0.000000 16 C 3.512855 2.197211 1.540724 2.177381 2.192511 17 H 4.216254 2.586448 2.177379 2.273869 2.900726 18 H 4.169450 2.460584 2.192513 2.900750 2.323639 19 O 2.951379 4.481571 2.929909 3.930820 2.375925 20 O 4.481666 2.950994 3.489980 4.556080 3.326879 21 C 4.133558 4.133096 3.341249 4.353405 2.737124 22 H 4.249786 4.249041 3.024355 3.877194 2.267691 23 H 4.997581 4.997139 4.416847 5.413190 3.736311 16 17 18 19 20 16 C 0.000000 17 H 1.112466 0.000000 18 H 1.107709 1.769355 0.000000 19 O 3.489758 4.555827 3.326448 0.000000 20 O 2.930018 3.930932 2.376190 2.332995 0.000000 21 C 3.341073 4.353195 2.736786 1.454668 1.454671 22 H 3.024028 3.876798 2.267029 2.083124 2.083122 23 H 4.416693 5.412993 3.736023 2.079174 2.079171 21 22 23 21 C 0.000000 22 H 1.097219 0.000000 23 H 1.098010 1.862125 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): 1.8787126 1.0814378 1.0093651 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 382.3355368388 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\EXO\TS_IRC_PM6.chk" B after Tr= -0.000088 0.000000 0.000199 Rot= 1.000000 0.000000 -0.000026 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911065. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.155379071293E-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=3.44D-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=8.28D-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 0.017425384 -0.002739013 -0.014424429 2 6 -0.019081942 0.006441230 0.010521488 3 6 -0.019089091 -0.006444002 0.010524400 4 6 0.017428444 0.002742578 -0.014423332 5 1 -0.000772038 0.000268880 0.000999945 6 1 -0.000773365 -0.000268662 0.001001094 7 6 -0.000272832 0.002985973 0.001087733 8 1 0.000676585 -0.000252722 -0.000741121 9 6 -0.000274826 -0.002987503 0.001089728 10 1 0.000676478 0.000252686 -0.000740855 11 1 -0.001074658 -0.000410272 0.000728511 12 1 -0.001074722 0.000410190 0.000728517 13 6 -0.001006164 -0.000106046 -0.000139419 14 1 0.000616925 0.000185921 0.000739955 15 1 0.000131643 -0.000010318 -0.000827413 16 6 -0.001005943 0.000106021 -0.000140130 17 1 0.000616964 -0.000185970 0.000739725 18 1 0.000131671 0.000010441 -0.000827511 19 8 0.002173343 -0.000567670 0.001401551 20 8 0.002176626 0.000568981 0.001403949 21 6 0.002084280 -0.000000400 0.001129834 22 1 0.000116478 -0.000000266 0.000074721 23 1 0.000170758 -0.000000058 0.000093055 ------------------------------------------------------------------- Cartesian Forces: Max 0.019089091 RMS 0.005551075 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 = 0.000006719 at pt 34 Maximum DWI gradient std dev = 0.007207838 at pt 47 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25762 NET REACTION COORDINATE UP TO THIS POINT = 1.03044 # 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 0.679790 0.678469 -1.032715 2 6 0 -1.194640 1.378778 0.159968 3 6 0 -1.194726 -1.378758 0.159677 4 6 0 0.679921 -0.678797 -1.032532 5 1 0 0.289363 1.441123 -1.674487 6 1 0 0.289752 -1.441706 -1.674159 7 6 0 -2.039448 0.722603 -0.674837 8 1 0 -2.602264 1.236012 -1.448358 9 6 0 -2.039482 -0.722351 -0.675003 10 1 0 -2.602317 -1.235557 -1.448643 11 1 0 -0.985625 -2.442258 0.050689 12 1 0 -0.985393 2.442265 0.051152 13 6 0 -0.724035 -0.770598 1.451578 14 1 0 -1.419430 -1.135383 2.240056 15 1 0 0.274365 -1.162034 1.729191 16 6 0 -0.723963 0.770320 1.451729 17 1 0 -1.419300 1.135012 2.240304 18 1 0 0.274476 1.161613 1.729388 19 8 0 1.682268 -1.166777 -0.175255 20 8 0 1.682058 1.166894 -0.175621 21 6 0 2.348819 0.000204 0.382602 22 1 0 2.202595 0.000363 1.469935 23 1 0 3.390600 0.000249 0.035739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.329466 0.000000 3 C 3.027837 2.757535 0.000000 4 C 1.357266 3.028142 2.329294 0.000000 5 H 1.070488 2.360376 3.676738 2.249156 0.000000 6 H 2.249161 3.677304 2.360210 1.070490 2.882829 7 C 2.743043 1.356896 2.413646 3.080071 2.634185 8 H 3.354921 2.142079 3.376975 3.822584 2.907699 9 C 3.079723 2.413643 1.356898 2.743151 3.332132 10 H 3.822136 3.376970 2.142081 3.355029 3.946826 11 H 3.699502 3.828308 1.089328 2.656540 4.436493 12 H 2.656798 1.089326 3.828291 3.699820 2.367512 13 C 3.200349 2.551380 1.503468 2.854876 3.961182 14 H 4.290434 3.270826 2.106585 3.914790 4.988187 15 H 3.343643 3.328086 2.160687 2.832861 4.285052 16 C 2.855070 1.503464 2.551381 3.200372 3.354107 17 H 3.915005 2.106583 3.270852 4.290464 4.282385 18 H 2.833183 2.160681 3.328067 3.343605 3.415365 19 O 2.268289 3.856011 2.904171 1.406323 3.314970 20 O 1.406310 2.903946 3.855989 2.268292 2.064316 21 C 2.291031 3.808692 3.808929 2.291040 3.247957 22 H 3.006996 3.893230 3.893654 3.007014 3.952675 23 H 2.991667 4.789593 4.789806 2.991669 3.823437 6 7 8 9 10 6 H 0.000000 7 C 3.332874 0.000000 8 H 3.947774 1.085673 0.000000 9 C 2.634599 1.444954 2.179447 0.000000 10 H 2.908164 2.179446 2.471569 1.085672 0.000000 11 H 2.367021 3.413689 4.288395 2.143670 2.513527 12 H 4.437107 2.143672 2.513534 3.413678 4.288380 13 C 3.353860 2.912319 3.995480 2.501014 3.486461 14 H 4.282081 3.511856 4.541697 3.008758 3.875017 15 H 3.414856 3.832093 4.911460 3.365613 4.287112 16 C 3.961294 2.501012 3.486458 2.912326 3.995486 17 H 4.988322 3.008773 3.875027 3.511899 4.541746 18 H 4.285048 3.365602 4.287102 3.832077 4.911440 19 O 2.064315 4.203630 5.074584 3.781360 4.470337 20 O 3.314955 3.781034 4.469905 4.203389 5.074271 21 C 3.247942 4.571316 5.421519 4.571411 5.421652 22 H 3.952703 4.807973 5.755861 4.808148 5.756108 23 H 3.823381 5.523780 6.296355 5.523866 6.296481 11 12 13 14 15 11 H 0.000000 12 H 4.884523 0.000000 13 C 2.196672 3.514540 0.000000 14 H 2.586395 4.216546 1.112808 0.000000 15 H 2.458438 4.170585 1.107742 1.769361 0.000000 16 C 3.514546 2.196671 1.540917 2.176428 2.192632 17 H 4.216556 2.586422 2.176426 2.270394 2.899337 18 H 4.170584 2.458418 2.192633 2.899360 2.323646 19 O 2.965729 4.493646 2.931524 3.931316 2.368359 20 O 4.493743 2.965348 3.491551 4.555788 3.321718 21 C 4.146601 4.146142 3.343542 4.351942 2.732665 22 H 4.259742 4.259002 3.026529 3.873251 2.266374 23 H 5.011727 5.011287 4.419166 5.411568 3.732238 16 17 18 19 20 16 C 0.000000 17 H 1.112809 0.000000 18 H 1.107739 1.769356 0.000000 19 O 3.491328 4.555533 3.321286 0.000000 20 O 2.931633 3.931428 2.368623 2.333671 0.000000 21 C 3.343367 4.351731 2.732325 1.455109 1.455112 22 H 3.026203 3.872856 2.265713 2.083173 2.083173 23 H 4.419012 5.411371 3.731949 2.079632 2.079628 21 22 23 21 C 0.000000 22 H 1.097122 0.000000 23 H 1.098008 1.862331 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): 1.8717105 1.0761852 1.0050940 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 381.9586850012 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\EXO\TS_IRC_PM6.chk" B after Tr= -0.000072 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=911065. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.190735240730E-01 A.U. after 13 cycles NFock= 12 Conv=0.95D-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=7.67D-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 0.017257915 -0.001950263 -0.014475707 2 6 -0.018769659 0.006272874 0.010587408 3 6 -0.018776699 -0.006275274 0.010590238 4 6 0.017260603 0.001952595 -0.014475166 5 1 -0.000489560 0.000215100 0.000732226 6 1 -0.000490755 -0.000214924 0.000733278 7 6 -0.000613080 0.002323142 0.000822248 8 1 0.000613691 -0.000230460 -0.000680643 9 6 -0.000615376 -0.002324284 0.000824021 10 1 0.000613572 0.000230454 -0.000680426 11 1 -0.001358068 -0.000475205 0.000878515 12 1 -0.001358136 0.000475174 0.000878577 13 6 -0.001434990 -0.000152019 0.000190774 14 1 0.000709585 0.000180572 0.000842261 15 1 0.000138554 0.000012474 -0.000922438 16 6 -0.001434516 0.000151950 0.000189973 17 1 0.000709543 -0.000180650 0.000841951 18 1 0.000138563 -0.000012355 -0.000922426 19 8 0.002647818 -0.000487656 0.001336213 20 8 0.002649965 0.000489159 0.001338534 21 6 0.002275156 -0.000000170 0.001180530 22 1 0.000131688 -0.000000181 0.000079838 23 1 0.000194188 -0.000000051 0.000110220 ------------------------------------------------------------------- Cartesian Forces: Max 0.018776699 RMS 0.005497719 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004030 at pt 34 Maximum DWI gradient std dev = 0.005232757 at pt 47 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25763 NET REACTION COORDINATE UP TO THIS POINT = 1.28807 # 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 0.694180 0.676884 -1.044755 2 6 0 -1.210276 1.383883 0.168773 3 6 0 -1.210368 -1.383865 0.168485 4 6 0 0.694313 -0.677209 -1.044571 5 1 0 0.285388 1.443758 -1.668976 6 1 0 0.285766 -1.444340 -1.668638 7 6 0 -2.040019 0.724398 -0.674192 8 1 0 -2.596593 1.233927 -1.454964 9 6 0 -2.040055 -0.724147 -0.674356 10 1 0 -2.596647 -1.233472 -1.455247 11 1 0 -1.000416 -2.447167 0.060076 12 1 0 -1.000184 2.447174 0.060540 13 6 0 -0.725394 -0.770725 1.451862 14 1 0 -1.412138 -1.133762 2.249010 15 1 0 0.275930 -1.161824 1.719683 16 6 0 -0.725322 0.770447 1.452012 17 1 0 -1.412008 1.133390 2.249254 18 1 0 0.276042 1.161403 1.719881 19 8 0 1.684073 -1.167056 -0.174454 20 8 0 1.683864 1.167174 -0.174818 21 6 0 2.350792 0.000204 0.383599 22 1 0 2.203952 0.000362 1.470755 23 1 0 3.392658 0.000248 0.036933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.366316 0.000000 3 C 3.057113 2.767747 0.000000 4 C 1.354093 3.057411 2.366152 0.000000 5 H 1.069980 2.370215 3.689038 2.248467 0.000000 6 H 2.248471 3.689589 2.370041 1.069981 2.888098 7 C 2.759605 1.354247 2.417271 3.094876 2.629562 8 H 3.362700 2.140300 3.377875 3.827652 2.897524 9 C 3.094531 2.417269 1.354248 2.759715 3.331181 10 H 3.827205 3.377871 2.140302 3.362811 3.939463 11 H 3.721827 3.838332 1.089240 2.687954 4.447719 12 H 2.688210 1.089239 3.838318 3.722144 2.377133 13 C 3.216186 2.554165 1.502729 2.873410 3.957934 14 H 4.308584 3.272104 2.105194 3.936146 4.987566 15 H 3.346325 3.330878 2.159768 2.837427 4.274594 16 C 2.873601 1.502726 2.554167 3.216208 3.348947 17 H 3.936358 2.105194 3.272129 4.308612 4.281355 18 H 2.837748 2.159762 3.330861 3.346288 3.400612 19 O 2.266589 3.873286 2.922738 1.405944 3.317569 20 O 1.405934 2.922509 3.873271 2.266590 2.065125 21 C 2.289641 3.826476 3.826719 2.289646 3.250047 22 H 3.010794 3.907203 3.907630 3.010810 3.952491 23 H 2.984907 4.808204 4.808422 2.984907 3.827397 6 7 8 9 10 6 H 0.000000 7 C 3.331910 0.000000 8 H 3.940401 1.085817 0.000000 9 C 2.629965 1.448546 2.180170 0.000000 10 H 2.897983 2.180169 2.467399 1.085816 0.000000 11 H 2.376631 3.417418 4.288774 2.142203 2.513406 12 H 4.448326 2.142205 2.513412 3.417408 4.288759 13 C 3.348689 2.912686 3.996205 2.500261 3.488123 14 H 4.281039 3.520242 4.552835 3.017968 3.890311 15 H 3.400093 3.827805 4.906057 3.359579 4.282174 16 C 3.958035 2.500259 3.488120 2.912692 3.996211 17 H 4.987685 3.017981 3.890319 3.520281 4.552882 18 H 4.274583 3.359568 4.282164 3.827790 4.906038 19 O 2.065124 4.206685 5.072329 3.783543 4.468714 20 O 3.317557 3.783217 4.468281 4.206448 5.072018 21 C 3.250033 4.574123 5.420240 4.574220 5.420375 22 H 3.952517 4.810023 5.755584 4.810198 5.755830 23 H 3.827347 5.526670 6.294350 5.526758 6.294477 11 12 13 14 15 11 H 0.000000 12 H 4.894340 0.000000 13 C 2.196170 3.516555 0.000000 14 H 2.585726 4.216895 1.113040 0.000000 15 H 2.456718 4.172060 1.107852 1.769335 0.000000 16 C 3.516561 2.196169 1.541172 2.175530 2.192675 17 H 4.216906 2.585749 2.175529 2.267152 2.897859 18 H 4.172059 2.456700 2.192676 2.897880 2.323227 19 O 2.983314 4.508117 2.933855 3.932022 2.360221 20 O 4.508213 2.982936 3.493717 4.555707 3.315967 21 C 4.162317 4.161859 3.346406 4.350319 2.727724 22 H 4.271813 4.271075 3.029191 3.868853 2.264930 23 H 5.028864 5.028426 4.422078 5.409743 3.727740 16 17 18 19 20 16 C 0.000000 17 H 1.113041 0.000000 18 H 1.107849 1.769330 0.000000 19 O 3.493492 4.555450 3.315536 0.000000 20 O 2.933964 3.932135 2.360483 2.334230 0.000000 21 C 3.346230 4.350108 2.727384 1.455484 1.455487 22 H 3.028866 3.868460 2.264271 2.083231 2.083231 23 H 4.421924 5.409546 3.727451 2.080036 2.080032 21 22 23 21 C 0.000000 22 H 1.097028 0.000000 23 H 1.098026 1.862489 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): 1.8644538 1.0705967 1.0006363 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 381.5514429112 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\EXO\TS_IRC_PM6.chk" B after Tr= -0.000061 0.000000 0.000197 Rot= 1.000000 0.000000 -0.000038 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911065. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.225282266795E-01 A.U. after 12 cycles NFock= 11 Conv=0.88D-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 0.016563117 -0.001343108 -0.013965938 2 6 -0.017951239 0.005784916 0.010242950 3 6 -0.017957807 -0.005786994 0.010245600 4 6 0.016565196 0.001344567 -0.013965700 5 1 -0.000212604 0.000159645 0.000460867 6 1 -0.000213643 -0.000159492 0.000461787 7 6 -0.000827538 0.001751422 0.000603815 8 1 0.000530458 -0.000200754 -0.000595102 9 6 -0.000829949 -0.001752253 0.000605483 10 1 0.000530325 0.000200766 -0.000594911 11 1 -0.001575195 -0.000506557 0.000987553 12 1 -0.001575220 0.000506540 0.000987626 13 6 -0.001791384 -0.000175724 0.000499581 14 1 0.000766473 0.000157465 0.000891653 15 1 0.000132495 0.000035005 -0.000975929 16 6 -0.001790764 0.000175615 0.000498726 17 1 0.000766380 -0.000157563 0.000891309 18 1 0.000132495 -0.000034883 -0.000975856 19 8 0.003001744 -0.000362782 0.001153971 20 8 0.003003051 0.000364324 0.001156216 21 6 0.002384949 0.000000000 0.001179077 22 1 0.000137425 -0.000000129 0.000080449 23 1 0.000211236 -0.000000028 0.000126774 ------------------------------------------------------------------- Cartesian Forces: Max 0.017957807 RMS 0.005277053 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002426 at pt 34 Maximum DWI gradient std dev = 0.003938924 at pt 47 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25765 NET REACTION COORDINATE UP TO THIS POINT = 1.54572 # 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 0.708487 0.675735 -1.056765 2 6 0 -1.225781 1.388725 0.177596 3 6 0 -1.225878 -1.388709 0.177310 4 6 0 0.708622 -0.676060 -1.056581 5 1 0 0.284069 1.445758 -1.665763 6 1 0 0.284436 -1.446340 -1.665417 7 6 0 -2.040781 0.725798 -0.673707 8 1 0 -2.591555 1.232055 -1.460910 9 6 0 -2.040819 -0.725548 -0.673870 10 1 0 -2.591611 -1.231599 -1.461190 11 1 0 -1.017830 -2.452506 0.070854 12 1 0 -1.017599 2.452513 0.071319 13 6 0 -0.727100 -0.770868 1.452410 14 1 0 -1.404102 -1.132375 2.258710 15 1 0 0.277485 -1.161398 1.709351 16 6 0 -0.727028 0.770590 1.452559 17 1 0 -1.403973 1.132002 2.258951 18 1 0 0.277596 1.160979 1.709550 19 8 0 1.686164 -1.167258 -0.173763 20 8 0 1.685956 1.167377 -0.174126 21 6 0 2.352930 0.000204 0.384626 22 1 0 2.205388 0.000361 1.471597 23 1 0 3.394962 0.000248 0.038355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.402789 0.000000 3 C 3.086525 2.777434 0.000000 4 C 1.351794 3.086817 2.402633 0.000000 5 H 1.069554 2.383458 3.702845 2.247990 0.000000 6 H 2.247994 3.703383 2.383278 1.069554 2.892098 7 C 2.776278 1.352189 2.420627 3.109825 2.628203 8 H 3.370920 2.138828 3.378940 3.833477 2.890822 9 C 3.109483 2.420626 1.352190 2.776390 3.332196 10 H 3.833031 3.378937 2.138830 3.371034 3.934416 11 H 3.746677 3.848336 1.089165 2.721674 4.461754 12 H 2.721927 1.089164 3.848324 3.746993 2.392770 13 C 3.232573 2.556888 1.502127 2.892286 3.957133 14 H 4.327201 3.273955 2.104685 3.957648 4.989808 15 H 3.348465 3.333048 2.158453 2.841093 4.264821 16 C 2.892475 1.502125 2.556889 3.232594 3.346955 17 H 3.957858 2.104685 3.273978 4.327227 4.283843 18 H 2.841413 2.158447 3.333032 3.348428 3.387312 19 O 2.265429 3.890492 2.941476 1.405785 3.319607 20 O 1.405777 2.941243 3.890483 2.265428 2.065857 21 C 2.288699 3.844219 3.844467 2.288703 3.251755 22 H 3.014873 3.921086 3.921515 3.014886 3.952679 23 H 2.978711 4.826854 4.827077 2.978708 3.830297 6 7 8 9 10 6 H 0.000000 7 C 3.332913 0.000000 8 H 3.935346 1.085972 0.000000 9 C 2.628597 1.451346 2.180585 0.000000 10 H 2.891275 2.180584 2.463654 1.085971 0.000000 11 H 2.392260 3.420879 4.289394 2.140912 2.512878 12 H 4.462353 2.140913 2.512883 3.420870 4.289380 13 C 3.346687 2.913098 3.996914 2.499795 3.489662 14 H 4.283516 3.529482 4.564663 3.028356 3.906108 15 H 3.386783 3.822935 4.900057 3.353243 4.276560 16 C 3.957223 2.499793 3.489658 2.913104 3.996920 17 H 4.989914 3.028367 3.906114 3.529518 4.564707 18 H 4.264805 3.353233 4.276552 3.822920 4.900038 19 O 2.065855 4.209956 5.070733 3.786240 4.467770 20 O 3.319596 3.785914 4.467336 4.209722 5.070424 21 C 3.251743 4.577254 5.419538 4.577353 5.419673 22 H 3.952702 4.812332 5.755635 4.812509 5.755881 23 H 3.830251 5.529987 6.293133 5.530078 6.293261 11 12 13 14 15 11 H 0.000000 12 H 4.905019 0.000000 13 C 2.195706 3.518805 0.000000 14 H 2.584311 4.217285 1.113166 0.000000 15 H 2.455498 4.173816 1.108027 1.769286 0.000000 16 C 3.518809 2.195706 1.541458 2.174761 2.192616 17 H 4.217294 2.584331 2.174760 2.264378 2.896385 18 H 4.173814 2.455482 2.192617 2.896405 2.322377 19 O 3.003878 4.524725 2.936904 3.932923 2.351707 20 O 4.524823 3.003502 3.496462 4.555876 3.309753 21 C 4.180462 4.180005 3.349821 4.348587 2.722441 22 H 4.285764 4.285029 3.032268 3.864072 2.263409 23 H 5.048742 5.048305 4.425558 5.407756 3.722944 16 17 18 19 20 16 C 0.000000 17 H 1.113167 0.000000 18 H 1.108024 1.769281 0.000000 19 O 3.496237 4.555616 3.309323 0.000000 20 O 2.937011 3.933036 2.351968 2.334635 0.000000 21 C 3.349644 4.348376 2.722101 1.455796 1.455799 22 H 3.031943 3.863680 2.262750 2.083299 2.083300 23 H 4.425404 5.407558 3.722655 2.080398 2.080394 21 22 23 21 C 0.000000 22 H 1.096938 0.000000 23 H 1.098060 1.862597 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8571062 1.0647270 0.9960381 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 381.1216546490 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\EXO\TS_IRC_PM6.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=911065. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.258274411533E-01 A.U. after 12 cycles NFock= 11 Conv=0.69D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-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=4.36D-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 0.015594801 -0.000913058 -0.013118816 2 6 -0.016880133 0.005131351 0.009675705 3 6 -0.016886052 -0.005133119 0.009678135 4 6 0.015596209 0.000913918 -0.013118714 5 1 0.000025849 0.000111968 0.000219939 6 1 0.000024965 -0.000111829 0.000220714 7 6 -0.000945479 0.001299710 0.000430735 8 1 0.000441425 -0.000168591 -0.000502861 9 6 -0.000947884 -0.001300308 0.000432346 10 1 0.000441274 0.000168611 -0.000502676 11 1 -0.001720791 -0.000507883 0.001056470 12 1 -0.001720765 0.000507860 0.001056534 13 6 -0.002064615 -0.000178827 0.000759240 14 1 0.000789953 0.000124789 0.000896724 15 1 0.000115652 0.000054304 -0.000993276 16 6 -0.002063934 0.000178689 0.000758370 17 1 0.000789832 -0.000124900 0.000896381 18 1 0.000115648 -0.000054180 -0.000993173 19 8 0.003251738 -0.000221109 0.000892962 20 8 0.003252413 0.000222588 0.000895123 21 6 0.002432732 0.000000111 0.001140339 22 1 0.000134238 -0.000000094 0.000077502 23 1 0.000222925 -0.000000002 0.000142295 ------------------------------------------------------------------- Cartesian Forces: Max 0.016886052 RMS 0.004967194 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001451 at pt 34 Maximum DWI gradient std dev = 0.003089978 at pt 47 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 1.80338 # 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 0.722702 0.674895 -1.068647 2 6 0 -1.241176 1.393227 0.186393 3 6 0 -1.241279 -1.393213 0.186109 4 6 0 0.722837 -0.675219 -1.068463 5 1 0 0.285158 1.447230 -1.664671 6 1 0 0.285516 -1.447811 -1.664318 7 6 0 -2.041684 0.726893 -0.673351 8 1 0 -2.587172 1.230407 -1.466188 9 6 0 -2.041724 -0.726643 -0.673512 10 1 0 -2.587229 -1.229952 -1.466466 11 1 0 -1.037587 -2.458109 0.082881 12 1 0 -1.037355 2.458116 0.083346 13 6 0 -0.729136 -0.771013 1.453207 14 1 0 -1.395486 -1.131295 2.268923 15 1 0 0.278941 -1.160772 1.698346 16 6 0 -0.729063 0.770735 1.453356 17 1 0 -1.395358 1.130920 2.269160 18 1 0 0.279052 1.160355 1.698547 19 8 0 1.688535 -1.167373 -0.173231 20 8 0 1.688327 1.167493 -0.173592 21 6 0 2.355226 0.000204 0.385671 22 1 0 2.206835 0.000360 1.472442 23 1 0 3.397515 0.000248 0.040033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.438840 0.000000 3 C 3.115879 2.786440 0.000000 4 C 1.350113 3.116164 2.438692 0.000000 5 H 1.069201 2.399802 3.717998 2.247625 0.000000 6 H 2.247629 3.718523 2.399617 1.069202 2.895042 7 C 2.792990 1.350546 2.423668 3.124837 2.629790 8 H 3.379629 2.137577 3.380073 3.840020 2.887332 9 C 3.124498 2.423667 1.350547 2.793104 3.335041 10 H 3.839576 3.380070 2.137578 3.379745 3.931564 11 H 3.773639 3.858103 1.089106 2.757424 4.478311 12 H 2.757674 1.089105 3.858093 3.773954 2.413813 13 C 3.249344 2.559481 1.501652 2.911396 3.958606 14 H 4.346081 3.276272 2.104874 3.979126 4.994650 15 H 3.350052 3.334617 2.156840 2.843948 4.255773 16 C 2.911582 1.501650 2.559482 3.249364 3.347893 17 H 3.979334 2.104875 3.276292 4.346104 4.289431 18 H 2.844268 2.156834 3.334603 3.350018 3.375436 19 O 2.264632 3.907584 2.960395 1.405784 3.321147 20 O 1.405777 2.960157 3.907581 2.264630 2.066507 21 C 2.288096 3.861907 3.862160 2.288098 3.253148 22 H 3.019070 3.934817 3.935249 3.019081 3.953196 23 H 2.973037 4.845541 4.845769 2.973032 3.832302 6 7 8 9 10 6 H 0.000000 7 C 3.335748 0.000000 8 H 3.932486 1.086128 0.000000 9 C 2.630176 1.453535 2.180801 0.000000 10 H 2.887780 2.180800 2.460359 1.086127 0.000000 11 H 2.413298 3.424082 4.290219 2.139719 2.512019 12 H 4.478904 2.139720 2.512022 3.424074 4.290207 13 C 3.347617 2.913547 3.997605 2.499558 3.491078 14 H 4.289095 3.539409 4.576987 3.039621 3.922132 15 H 3.374899 3.817529 4.893528 3.346590 4.270334 16 C 3.958688 2.499556 3.491074 2.913552 3.997610 17 H 4.994742 3.039630 3.922134 3.539442 4.577027 18 H 4.255752 3.346581 4.270326 3.817515 4.893510 19 O 2.066506 4.213419 5.069789 3.789374 4.467497 20 O 3.321138 3.789046 4.467063 4.213188 5.069482 21 C 3.253137 4.580657 5.419416 4.580758 5.419553 22 H 3.953217 4.814789 5.755959 4.814967 5.756205 23 H 3.832261 5.533699 6.292731 5.533791 6.292861 11 12 13 14 15 11 H 0.000000 12 H 4.916226 0.000000 13 C 2.195274 3.521193 0.000000 14 H 2.582113 4.217687 1.113201 0.000000 15 H 2.454803 4.175789 1.108253 1.769218 0.000000 16 C 3.521196 2.195274 1.541748 2.174164 2.192444 17 H 4.217695 2.582131 2.174163 2.262216 2.894989 18 H 4.175787 2.454788 2.192445 2.895007 2.321127 19 O 3.027100 4.543180 2.940669 3.934031 2.343032 20 O 4.543278 3.026725 3.499773 4.556337 3.303232 21 C 4.200734 4.200278 3.353759 4.346811 2.716973 22 H 4.301305 4.300573 3.035674 3.858982 2.261866 23 H 5.071044 5.070608 4.429578 5.405664 3.717994 16 17 18 19 20 16 C 0.000000 17 H 1.113202 0.000000 18 H 1.108250 1.769213 0.000000 19 O 3.499547 4.556076 3.302804 0.000000 20 O 2.940774 3.934144 2.343291 2.334867 0.000000 21 C 3.353581 4.346600 2.716632 1.456051 1.456054 22 H 3.035349 3.858591 2.261208 2.083380 2.083381 23 H 4.429422 5.405466 3.717705 2.080730 2.080726 21 22 23 21 C 0.000000 22 H 1.096855 0.000000 23 H 1.098104 1.862663 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): 1.8497941 1.0586203 0.9913303 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 380.6756401799 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\EXO\TS_IRC_PM6.chk" B after Tr= -0.000054 0.000000 0.000187 Rot= 1.000000 0.000000 -0.000046 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911065. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.289321015927E-01 A.U. after 11 cycles NFock= 10 Conv=0.87D-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 0.014498943 -0.000619627 -0.012089319 2 6 -0.015699799 0.004419183 0.009004723 3 6 -0.015704997 -0.004420670 0.009006907 4 6 0.014499748 0.000620093 -0.012089229 5 1 0.000213982 0.000075047 0.000024452 6 1 0.000213235 -0.000074924 0.000025088 7 6 -0.000999958 0.000957317 0.000293990 8 1 0.000355842 -0.000137112 -0.000414898 9 6 -0.001002280 -0.000957743 0.000295585 10 1 0.000355670 0.000137130 -0.000414714 11 1 -0.001798695 -0.000484830 0.001089155 12 1 -0.001798620 0.000484801 0.001089200 13 6 -0.002258430 -0.000166628 0.000960775 14 1 0.000784685 0.000090077 0.000868609 15 1 0.000090730 0.000068735 -0.000980633 16 6 -0.002257758 0.000166467 0.000959929 17 1 0.000784552 -0.000090194 0.000868289 18 1 0.000090726 -0.000068609 -0.000980521 19 8 0.003422572 -0.000085936 0.000588235 20 8 0.003422810 0.000087287 0.000590333 21 6 0.002433356 0.000000188 0.001075745 22 1 0.000123522 -0.000000073 0.000071841 23 1 0.000230163 0.000000020 0.000156455 ------------------------------------------------------------------- Cartesian Forces: Max 0.015704997 RMS 0.004615860 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000842 at pt 34 Maximum DWI gradient std dev = 0.002566845 at pt 47 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 2.06105 # 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 0.736820 0.674272 -1.080327 2 6 0 -1.256482 1.397343 0.195146 3 6 0 -1.256590 -1.397330 0.194864 4 6 0 0.736956 -0.674595 -1.080142 5 1 0 0.288366 1.448284 -1.665455 6 1 0 0.288716 -1.448863 -1.665095 7 6 0 -2.042699 0.727752 -0.673104 8 1 0 -2.583431 1.228989 -1.470829 9 6 0 -2.042741 -0.727502 -0.673263 10 1 0 -2.583491 -1.228533 -1.471105 11 1 0 -1.059369 -2.463813 0.095997 12 1 0 -1.059135 2.463820 0.096463 13 6 0 -0.731486 -0.771150 1.454236 14 1 0 -1.386462 -1.130546 2.279444 15 1 0 0.280210 -1.159975 1.686830 16 6 0 -0.731413 0.770871 1.454384 17 1 0 -1.386336 1.130170 2.279677 18 1 0 0.280320 1.159559 1.687032 19 8 0 1.691189 -1.167402 -0.172898 20 8 0 1.690981 1.167523 -0.173258 21 6 0 2.357674 0.000204 0.386720 22 1 0 2.208225 0.000359 1.473267 23 1 0 3.400321 0.000249 0.041997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.474452 0.000000 3 C 3.145048 2.794673 0.000000 4 C 1.348867 3.145327 2.474310 0.000000 5 H 1.068915 2.418881 3.734326 2.247318 0.000000 6 H 2.247322 3.734839 2.418693 1.068915 2.897147 7 C 2.809700 1.349202 2.426377 3.139863 2.633969 8 H 3.388845 2.136494 3.381211 3.847238 2.886727 9 C 3.139527 2.426377 1.349202 2.809816 3.339544 10 H 3.846796 3.381208 2.136495 3.388962 3.930736 11 H 3.802316 3.867456 1.089063 2.794886 4.497067 12 H 2.795134 1.089062 3.867448 3.802630 2.439555 13 C 3.266371 2.561892 1.501284 2.930652 3.962128 14 H 4.365061 3.278936 2.105592 4.000452 5.001764 15 H 3.351136 3.335629 2.155007 2.846111 4.247458 16 C 2.930836 1.501282 2.561893 3.266390 3.351453 17 H 4.000658 2.105592 3.278953 4.365081 4.297662 18 H 2.846431 2.155001 3.335617 3.351103 3.364907 19 O 2.264069 3.924556 2.979516 1.405885 3.322266 20 O 1.405878 2.979274 3.924558 2.264068 2.067077 21 C 2.287742 3.879539 3.879796 2.287743 3.254288 22 H 3.023249 3.948335 3.948770 3.023259 3.953975 23 H 2.967854 4.864272 4.864506 2.967849 3.833597 6 7 8 9 10 6 H 0.000000 7 C 3.340239 0.000000 8 H 3.931649 1.086276 0.000000 9 C 2.634347 1.455254 2.180898 0.000000 10 H 2.887170 2.180897 2.457522 1.086275 0.000000 11 H 2.439037 3.427031 4.291212 2.138588 2.510912 12 H 4.497653 2.138589 2.510914 3.427025 4.291200 13 C 3.351170 2.914028 3.998282 2.499510 3.492384 14 H 4.297318 3.549853 4.589629 3.051496 3.938160 15 H 3.364362 3.811654 4.886553 3.339637 4.263571 16 C 3.962201 2.499507 3.492380 2.914033 3.998287 17 H 5.001844 3.051503 3.938160 3.549883 4.589666 18 H 4.247434 3.339628 4.263564 3.811641 4.886536 19 O 2.067076 4.217076 5.069486 3.792902 4.467882 20 O 3.322259 3.792573 4.467445 4.216848 5.069181 21 C 3.254279 4.584303 5.419864 4.584406 5.420002 22 H 3.953995 4.817298 5.756492 4.817477 5.756739 23 H 3.833560 5.537788 6.293150 5.537883 6.293281 11 12 13 14 15 11 H 0.000000 12 H 4.927634 0.000000 13 C 2.194865 3.523625 0.000000 14 H 2.579154 4.218059 1.113161 0.000000 15 H 2.454631 4.177919 1.108519 1.769139 0.000000 16 C 3.523628 2.194865 1.542021 2.173752 2.192163 17 H 4.218066 2.579169 2.173752 2.260716 2.893718 18 H 4.177916 2.454618 2.192164 2.893734 2.319534 19 O 3.052631 4.563180 2.945155 3.935388 2.334418 20 O 4.563280 3.052258 3.503646 4.557140 3.296581 21 C 4.222805 4.222350 3.358198 4.345062 2.711487 22 H 4.318123 4.317392 3.039324 3.853653 2.260359 23 H 5.095424 5.094988 4.434107 5.403532 3.713043 16 17 18 19 20 16 C 0.000000 17 H 1.113161 0.000000 18 H 1.108516 1.769134 0.000000 19 O 3.503420 4.556876 3.296155 0.000000 20 O 2.945258 3.935500 2.334674 2.334925 0.000000 21 C 3.358019 4.344850 2.711146 1.456255 1.456258 22 H 3.038999 3.853263 2.259702 2.083471 2.083472 23 H 4.433951 5.403334 3.712754 2.081039 2.081035 21 22 23 21 C 0.000000 22 H 1.096778 0.000000 23 H 1.098156 1.862694 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): 1.8426097 1.0523098 0.9865309 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 380.2181517532 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\EXO\TS_IRC_PM6.chk" B after Tr= -0.000059 0.000000 0.000181 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=911065. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.318238864531E-01 A.U. after 11 cycles NFock= 10 Conv=0.73D-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=8.27D-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 0.013359400 -0.000422361 -0.010982383 2 6 -0.014492990 0.003716602 0.008299809 3 6 -0.014497471 -0.003717831 0.008301763 4 6 0.013359715 0.000422589 -0.010982257 5 1 0.000351779 0.000048488 -0.000122680 6 1 0.000351150 -0.000048378 -0.000122165 7 6 -0.001016859 0.000703373 0.000187021 8 1 0.000279248 -0.000108297 -0.000336880 9 6 -0.001019055 -0.000703676 0.000188584 10 1 0.000279058 0.000108308 -0.000336687 11 1 -0.001817656 -0.000443821 0.001090766 12 1 -0.001817547 0.000443783 0.001090791 13 6 -0.002383886 -0.000145197 0.001105888 14 1 0.000756321 0.000058662 0.000818091 15 1 0.000060543 0.000077753 -0.000944391 16 6 -0.002383270 0.000145026 0.001105099 17 1 0.000756188 -0.000058782 0.000817807 18 1 0.000060540 -0.000077628 -0.000944283 19 8 0.003537757 0.000027127 0.000268292 20 8 0.003537682 -0.000025938 0.000270310 21 6 0.002398494 0.000000221 0.000994200 22 1 0.000107113 -0.000000058 0.000064246 23 1 0.000233745 0.000000037 0.000169060 ------------------------------------------------------------------- Cartesian Forces: Max 0.014497471 RMS 0.004252127 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000455 at pt 34 Maximum DWI gradient std dev = 0.002305559 at pt 71 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 2.31873 # 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 0.750839 0.673804 -1.091749 2 6 0 -1.271721 1.401051 0.203850 3 6 0 -1.271834 -1.401039 0.203571 4 6 0 0.750975 -0.674127 -1.091564 5 1 0 0.293401 1.449016 -1.667844 6 1 0 0.293742 -1.449595 -1.667478 7 6 0 -2.043812 0.728429 -0.672948 8 1 0 -2.580295 1.227794 -1.474892 9 6 0 -2.043857 -0.728180 -0.673106 10 1 0 -2.580357 -1.227338 -1.475166 11 1 0 -1.082848 -2.469466 0.110038 12 1 0 -1.082613 2.469472 0.110503 13 6 0 -0.734138 -0.771269 1.455480 14 1 0 -1.377201 -1.130114 2.290108 15 1 0 0.281207 -1.159043 1.674962 16 6 0 -0.734064 0.770990 1.455627 17 1 0 -1.377077 1.129736 2.290337 18 1 0 0.281318 1.158629 1.675165 19 8 0 1.694139 -1.167352 -0.172800 20 8 0 1.693931 1.167473 -0.173158 21 6 0 2.360272 0.000205 0.387760 22 1 0 2.209487 0.000358 1.474052 23 1 0 3.403385 0.000249 0.044276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.509625 0.000000 3 C 3.173961 2.802090 0.000000 4 C 1.347931 3.174234 2.509488 0.000000 5 H 1.068686 2.440317 3.751662 2.247045 0.000000 6 H 2.247048 3.752164 2.440125 1.068686 2.898611 7 C 2.826385 1.348080 2.428759 3.154875 2.640384 8 H 3.398552 2.135547 3.382317 3.855075 2.888649 9 C 3.154543 2.428759 1.348080 2.826502 3.345513 10 H 3.854635 3.382314 2.135547 3.398672 3.931727 11 H 3.832341 3.876258 1.089036 2.833724 4.517679 12 H 2.833969 1.089036 3.876251 3.832653 2.469264 13 C 3.283560 2.564088 1.501000 2.949988 3.967449 14 H 4.384019 3.281827 2.106689 4.021537 5.010809 15 H 3.351801 3.336141 2.153019 2.847716 4.239867 16 C 2.950170 1.500999 2.564089 3.283578 3.357301 17 H 4.021741 2.106689 3.281842 4.384037 4.308089 18 H 2.848037 2.153013 3.336130 3.351769 3.355619 19 O 2.263655 3.941432 2.998876 1.406042 3.323042 20 O 1.406037 2.998631 3.941439 2.263653 2.067568 21 C 2.287565 3.897123 3.897384 2.287566 3.255230 22 H 3.027296 3.961587 3.962024 3.027305 3.954935 23 H 2.963145 4.883065 4.883303 2.963139 3.834356 6 7 8 9 10 6 H 0.000000 7 C 3.346198 0.000000 8 H 3.932631 1.086413 0.000000 9 C 2.640755 1.456610 2.180931 0.000000 10 H 2.889088 2.180931 2.455131 1.086412 0.000000 11 H 2.468744 3.429730 4.292327 2.137505 2.509639 12 H 4.518258 2.137505 2.509640 3.429725 4.292317 13 C 3.357012 2.914540 3.998953 2.499619 3.493595 14 H 4.307738 3.560653 4.602432 3.063758 3.954026 15 H 3.355068 3.805384 4.879218 3.332414 4.256350 16 C 3.967514 2.499617 3.493591 2.914545 3.998957 17 H 5.010877 3.063763 3.954023 3.560680 4.602466 18 H 4.239840 3.332407 4.256345 3.805372 4.879201 19 O 2.067567 4.220949 5.069808 3.796813 4.468901 20 O 3.323036 3.796481 4.468462 4.220723 5.069505 21 C 3.255221 4.588177 5.420853 4.588281 5.420993 22 H 3.954954 4.819778 5.757160 4.819958 5.757407 23 H 3.834322 5.542257 6.294375 5.542354 6.294509 11 12 13 14 15 11 H 0.000000 12 H 4.938937 0.000000 13 C 2.194466 3.526017 0.000000 14 H 2.575503 4.218349 1.113061 0.000000 15 H 2.454962 4.180150 1.108814 1.769057 0.000000 16 C 3.526020 2.194467 1.542259 2.173518 2.191783 17 H 4.218356 2.575515 2.173517 2.259849 2.892594 18 H 4.180148 2.454951 2.191784 2.892608 2.317672 19 O 3.080122 4.584441 2.950374 3.937059 2.326084 20 O 4.584542 3.079750 3.508091 4.558337 3.289987 21 C 4.246348 4.245893 3.363119 4.343415 2.706151 22 H 4.335901 4.335172 3.043137 3.848149 2.258947 23 H 5.121533 5.121096 4.439125 5.401433 3.708246 16 17 18 19 20 16 C 0.000000 17 H 1.113061 0.000000 18 H 1.108810 1.769052 0.000000 19 O 3.507864 4.558072 3.289563 0.000000 20 O 2.950474 3.937172 2.326339 2.334825 0.000000 21 C 3.362939 4.343203 2.705810 1.456416 1.456419 22 H 3.042812 3.847760 2.258290 2.083568 2.083569 23 H 4.438967 5.401235 3.707957 2.081330 2.081327 21 22 23 21 C 0.000000 22 H 1.096707 0.000000 23 H 1.098210 1.862700 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8356160 1.0458192 0.9816471 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 379.7525325858 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\EXO\TS_IRC_PM6.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=911065. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.344968494437E-01 A.U. after 11 cycles NFock= 10 Conv=0.60D-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=2.22D-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 0.012224656 -0.000290055 -0.009866691 2 6 -0.013306708 0.003063249 0.007599007 3 6 -0.013310510 -0.003064253 0.007600736 4 6 0.012224609 0.000290156 -0.009866506 5 1 0.000445010 0.000030410 -0.000225444 6 1 0.000444478 -0.000030315 -0.000225026 7 6 -0.001013881 0.000517332 0.000106667 8 1 0.000214296 -0.000083235 -0.000271019 9 6 -0.001015929 -0.000517553 0.000108195 10 1 0.000214088 0.000083236 -0.000270820 11 1 -0.001788498 -0.000391226 0.001066849 12 1 -0.001788367 0.000391184 0.001066856 13 6 -0.002454826 -0.000119998 0.001201419 14 1 0.000710617 0.000033350 0.000754210 15 1 0.000027699 0.000081664 -0.000890760 16 6 -0.002454301 0.000119829 0.001200708 17 1 0.000710491 -0.000033470 0.000753968 18 1 0.000027697 -0.000081541 -0.000890662 19 8 0.003615385 0.000110425 -0.000045926 20 8 0.003615109 -0.000109420 -0.000043994 21 6 0.002337572 0.000000234 0.000902812 22 1 0.000086956 -0.000000051 0.000055402 23 1 0.000234358 0.000000048 0.000180017 ------------------------------------------------------------------- Cartesian Forces: Max 0.013310510 RMS 0.003893301 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000204 at pt 34 Maximum DWI gradient std dev = 0.002252859 at pt 71 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 2.57642 # 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 0.764759 0.673446 -1.102874 2 6 0 -1.286915 1.404346 0.212508 3 6 0 -1.287031 -1.404335 0.212231 4 6 0 0.764895 -0.673770 -1.102689 5 1 0 0.299986 1.449512 -1.671568 6 1 0 0.300320 -1.450090 -1.671197 7 6 0 -2.045022 0.728965 -0.672868 8 1 0 -2.577704 1.226808 -1.478450 9 6 0 -2.045069 -0.728717 -0.673024 10 1 0 -2.577770 -1.226352 -1.478720 11 1 0 -1.107706 -2.474932 0.124833 12 1 0 -1.107469 2.474938 0.125299 13 6 0 -0.737086 -0.771367 1.456920 14 1 0 -1.367870 -1.129958 2.300784 15 1 0 0.281855 -1.158017 1.662890 16 6 0 -0.737011 0.771088 1.457067 17 1 0 -1.367747 1.129579 2.301010 18 1 0 0.281966 1.157604 1.663095 19 8 0 1.697408 -1.167236 -0.172967 20 8 0 1.697200 1.167358 -0.173324 21 6 0 2.363016 0.000205 0.388781 22 1 0 2.210560 0.000357 1.474778 23 1 0 3.406713 0.000250 0.046900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.544368 0.000000 3 C 3.202580 2.808681 0.000000 4 C 1.347216 3.202847 2.544237 0.000000 5 H 1.068506 2.463744 3.769849 2.246795 0.000000 6 H 2.246798 3.770340 2.463550 1.068505 2.899602 7 C 2.843036 1.347129 2.430827 3.169865 2.648707 8 H 3.408713 2.134712 3.383364 3.863465 2.892748 9 C 3.169536 2.430827 1.347129 2.843154 3.352767 10 H 3.863029 3.383361 2.134713 3.408834 3.934325 11 H 3.863376 3.884405 1.089024 2.873609 4.539814 12 H 2.873850 1.089024 3.884400 3.863685 2.502230 13 C 3.300844 2.566048 1.500780 2.969355 3.974325 14 H 4.402869 3.284836 2.108049 4.042329 5.021453 15 H 3.352150 3.336219 2.150928 2.848903 4.232984 16 C 2.969536 1.500778 2.566048 3.300861 3.365112 17 H 4.042532 2.108049 3.284849 4.402884 4.320309 18 H 2.849224 2.150923 3.336209 3.352120 3.347463 19 O 2.263332 3.958258 3.018521 1.406226 3.323547 20 O 1.406221 3.018272 3.958269 2.263330 2.067983 21 C 2.287513 3.914675 3.914939 2.287513 3.256013 22 H 3.031118 3.974524 3.974963 3.031127 3.955987 23 H 2.958901 4.901944 4.902186 2.958895 3.834742 6 7 8 9 10 6 H 0.000000 7 C 3.353442 0.000000 8 H 3.935220 1.086536 0.000000 9 C 2.649071 1.457682 2.180937 0.000000 10 H 2.893183 2.180937 2.453160 1.086535 0.000000 11 H 2.501712 3.432178 4.293517 2.136467 2.508271 12 H 4.540386 2.136468 2.508272 3.432173 4.293508 13 C 3.364817 2.915080 3.999622 2.499860 3.494726 14 H 4.319951 3.571658 4.615263 3.076219 3.969610 15 H 3.346907 3.798793 4.871600 3.324962 4.248746 16 C 3.974383 2.499857 3.494723 2.915084 3.999625 17 H 5.021510 3.076222 3.969605 3.571681 4.615293 18 H 4.232955 3.324955 4.248741 3.798782 4.871585 19 O 2.067982 4.225075 5.070731 3.801116 4.470529 20 O 3.323542 3.800783 4.470088 4.224852 5.070431 21 C 3.256006 4.592274 5.422344 4.592381 5.422487 22 H 3.956004 4.822160 5.757882 4.822342 5.758131 23 H 3.834712 5.547117 6.296379 5.547216 6.296515 11 12 13 14 15 11 H 0.000000 12 H 4.949870 0.000000 13 C 2.194071 3.528299 0.000000 14 H 2.571265 4.218510 1.112916 0.000000 15 H 2.455762 4.182436 1.109128 1.768980 0.000000 16 C 3.528301 2.194072 1.542455 2.173435 2.191324 17 H 4.218515 2.571275 2.173434 2.259537 2.891622 18 H 4.182434 2.455751 2.191325 2.891634 2.315622 19 O 3.109247 4.606705 2.956351 3.939132 2.318242 20 O 4.606807 3.108875 3.513132 4.559992 3.283634 21 C 4.271051 4.270596 3.368512 4.341950 2.701122 22 H 4.354342 4.353615 3.047048 3.842533 2.257680 23 H 5.149036 5.148598 4.444617 5.399445 3.703747 16 17 18 19 20 16 C 0.000000 17 H 1.112917 0.000000 18 H 1.109124 1.768975 0.000000 19 O 3.512906 4.559725 3.283212 0.000000 20 O 2.956448 3.939245 2.318494 2.334594 0.000000 21 C 3.368332 4.341738 2.700781 1.456542 1.456544 22 H 3.046722 3.842145 2.257025 2.083666 2.083667 23 H 4.444459 5.399246 3.703458 2.081607 2.081604 21 22 23 21 C 0.000000 22 H 1.096645 0.000000 23 H 1.098265 1.862690 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8288539 1.0391636 0.9766781 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 379.2809533428 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\EXO\TS_IRC_PM6.chk" B after Tr= -0.000084 0.000000 0.000175 Rot= 1.000000 0.000000 -0.000048 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911065. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.369525832699E-01 A.U. after 11 cycles NFock= 10 Conv=0.54D-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 0.011123089 -0.000200806 -0.008785228 2 6 -0.012166063 0.002479422 0.006921315 3 6 -0.012169246 -0.002480235 0.006922839 4 6 0.011122792 0.000200853 -0.008784982 5 1 0.000501548 0.000018595 -0.000291036 6 1 0.000501094 -0.000018514 -0.000290692 7 6 -0.001002334 0.000381994 0.000051457 8 1 0.000161508 -0.000062365 -0.000217256 9 6 -0.001004224 -0.000382162 0.000052934 10 1 0.000161287 0.000062356 -0.000217052 11 1 -0.001722281 -0.000332785 0.001022891 12 1 -0.001722141 0.000332741 0.001022882 13 6 -0.002485047 -0.000095133 0.001255943 14 1 0.000652879 0.000014841 0.000683873 15 1 -0.000005563 0.000081339 -0.000825367 16 6 -0.002484630 0.000094974 0.001255324 17 1 0.000652762 -0.000014957 0.000683672 18 1 -0.000005566 -0.000081219 -0.000825282 19 8 0.003667371 0.000162836 -0.000340281 20 8 0.003666975 -0.000162011 -0.000338448 21 6 0.002258355 0.000000227 0.000807319 22 1 0.000064863 -0.000000047 0.000045889 23 1 0.000232572 0.000000053 0.000189286 ------------------------------------------------------------------- Cartesian Forces: Max 0.012169246 RMS 0.003549248 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000041 at pt 33 Maximum DWI gradient std dev = 0.002352606 at pt 71 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 2.83411 # 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 0.778578 0.673170 -1.113674 2 6 0 -1.302080 1.407237 0.221122 3 6 0 -1.302200 -1.407227 0.220846 4 6 0 0.778713 -0.673493 -1.113489 5 1 0 0.307875 1.449835 -1.676378 6 1 0 0.308203 -1.450412 -1.676002 7 6 0 -2.046335 0.729391 -0.672844 8 1 0 -2.575590 1.226013 -1.481577 9 6 0 -2.046384 -0.729142 -0.672998 10 1 0 -2.575659 -1.225557 -1.481845 11 1 0 -1.133642 -2.480103 0.140215 12 1 0 -1.133403 2.480109 0.140681 13 6 0 -0.740334 -0.771442 1.458545 14 1 0 -1.358624 -1.130029 2.311376 15 1 0 0.282083 -1.156935 1.650755 16 6 0 -0.740258 0.771162 1.458691 17 1 0 -1.358502 1.129647 2.311600 18 1 0 0.282194 1.156524 1.650961 19 8 0 1.701026 -1.167072 -0.173425 20 8 0 1.700817 1.167195 -0.173780 21 6 0 2.365906 0.000205 0.389775 22 1 0 2.211386 0.000357 1.475425 23 1 0 3.410315 0.000251 0.049901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.578696 0.000000 3 C 3.230888 2.814464 0.000000 4 C 1.346664 3.231149 2.578569 0.000000 5 H 1.068366 2.488830 3.788747 2.246566 0.000000 6 H 2.246568 3.789228 2.488634 1.068365 2.900248 7 C 2.859654 1.346316 2.432603 3.184831 2.658651 8 H 3.419274 2.133977 3.384334 3.872333 2.898692 9 C 3.184507 2.432603 1.346316 2.859774 3.361139 10 H 3.871901 3.384332 2.133977 3.419397 3.938317 11 H 3.895120 3.891829 1.089025 2.914227 4.563157 12 H 2.914465 1.089025 3.891824 3.895425 2.537804 13 C 3.318179 2.567765 1.500605 2.988722 3.982532 14 H 4.421553 3.287869 2.109583 4.062799 5.033399 15 H 3.352292 3.335926 2.148777 2.849808 4.226788 16 C 2.988901 1.500604 2.567765 3.318195 3.374587 17 H 4.063002 2.109582 3.287879 4.421565 4.333970 18 H 2.850129 2.148771 3.335918 3.352265 3.340341 19 O 2.263066 3.975095 3.038501 1.406414 3.323844 20 O 1.406409 3.038249 3.975109 2.263065 2.068326 21 C 2.287543 3.932214 3.932481 2.287543 3.256672 22 H 3.034642 3.987108 3.987549 3.034650 3.957045 23 H 2.955126 4.920934 4.921180 2.955120 3.834901 6 7 8 9 10 6 H 0.000000 7 C 3.361803 0.000000 8 H 3.939202 1.086644 0.000000 9 C 2.659009 1.458534 2.180938 0.000000 10 H 2.899124 2.180938 2.451570 1.086643 0.000000 11 H 2.537287 3.434374 4.294732 2.135480 2.506866 12 H 4.563722 2.135481 2.506867 3.434370 4.294723 13 C 3.374288 2.915640 4.000289 2.500207 3.495788 14 H 4.333606 3.582731 4.628006 3.088724 3.984825 15 H 3.339779 3.791948 4.863769 3.317318 4.240824 16 C 3.982583 2.500204 3.495785 2.915643 4.000292 17 H 5.033446 3.088725 3.984819 3.582751 4.628032 18 H 4.226757 3.317312 4.240820 3.791938 4.863754 19 O 2.068327 4.229504 5.072234 3.805842 4.472742 20 O 3.323840 3.805507 4.472299 4.229282 5.071937 21 C 3.256665 4.596601 5.424293 4.596710 5.424438 22 H 3.957061 4.824390 5.758579 4.824572 5.758829 23 H 3.834875 5.552390 6.299125 5.552491 6.299265 11 12 13 14 15 11 H 0.000000 12 H 4.960212 0.000000 13 C 2.193675 3.530418 0.000000 14 H 2.566565 4.218499 1.112739 0.000000 15 H 2.456986 4.184736 1.109454 1.768916 0.000000 16 C 3.530419 2.193675 1.542604 2.173471 2.190806 17 H 4.218503 2.566574 2.173470 2.259676 2.890795 18 H 4.184734 2.456977 2.190808 2.890805 2.313459 19 O 3.139708 4.629749 2.963121 3.941708 2.311089 20 O 4.629852 3.139336 3.518809 4.562172 3.277699 21 C 4.296632 4.296177 3.374380 4.340749 2.696547 22 H 4.373177 4.372451 3.051001 3.836868 2.256607 23 H 5.177630 5.177191 4.450581 5.397645 3.699682 16 17 18 19 20 16 C 0.000000 17 H 1.112740 0.000000 18 H 1.109450 1.768911 0.000000 19 O 3.518583 4.561905 3.277280 0.000000 20 O 2.963216 3.941821 2.311338 2.334266 0.000000 21 C 3.374199 4.340538 2.696205 1.456638 1.456641 22 H 3.050676 3.836481 2.255952 2.083762 2.083763 23 H 4.450422 5.397447 3.699392 2.081871 2.081868 21 22 23 21 C 0.000000 22 H 1.096591 0.000000 23 H 1.098318 1.862673 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): 1.8223482 1.0323520 0.9716171 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 378.8046656350 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\EXO\TS_IRC_PM6.chk" B after Tr= -0.000100 0.000000 0.000173 Rot= 1.000000 0.000000 -0.000045 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911065. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.391973697402E-01 A.U. after 11 cycles NFock= 10 Conv=0.43D-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 0.010071414 -0.000140039 -0.007763511 2 6 -0.011082890 0.001972958 0.006275130 3 6 -0.011085522 -0.001973610 0.006276470 4 6 0.010070968 0.000140081 -0.007763230 5 1 0.000529356 0.000011066 -0.000327406 6 1 0.000528966 -0.000010996 -0.000327120 7 6 -0.000989058 0.000283920 0.000020169 8 1 0.000119934 -0.000045637 -0.000174254 9 6 -0.000990791 -0.000284059 0.000021571 10 1 0.000119706 0.000045621 -0.000174049 11 1 -0.001629221 -0.000273230 0.000964018 12 1 -0.001629082 0.000273187 0.000963997 13 6 -0.002486528 -0.000073179 0.001277847 14 1 0.000587667 0.000002479 0.000611970 15 1 -0.000037478 0.000077938 -0.000753000 16 6 -0.002486224 0.000073042 0.001277328 17 1 0.000587559 -0.000002590 0.000611807 18 1 -0.000037481 -0.000077820 -0.000752926 19 8 0.003700367 0.000187599 -0.000605880 20 8 0.003699911 -0.000186948 -0.000604168 21 6 0.002167202 0.000000208 0.000712221 22 1 0.000042374 -0.000000045 0.000036170 23 1 0.000228852 0.000000056 0.000196845 ------------------------------------------------------------------- Cartesian Forces: Max 0.011085522 RMS 0.003225199 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000064 at pt 70 Maximum DWI gradient std dev = 0.002550470 at pt 72 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 3.09181 # 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 0.792293 0.672954 -1.124132 2 6 0 -1.317230 1.409741 0.229689 3 6 0 -1.317354 -1.409731 0.229415 4 6 0 0.792428 -0.673277 -1.123946 5 1 0 0.316855 1.450035 -1.682056 6 1 0 0.317177 -1.450611 -1.681675 7 6 0 -2.047766 0.729730 -0.672853 8 1 0 -2.573886 1.225384 -1.484347 9 6 0 -2.047817 -0.729481 -0.673006 10 1 0 -2.573959 -1.224929 -1.484611 11 1 0 -1.160381 -2.484894 0.156021 12 1 0 -1.160140 2.484899 0.156486 13 6 0 -0.743892 -0.771494 1.460343 14 1 0 -1.349609 -1.130273 2.321813 15 1 0 0.281829 -1.155829 1.638681 16 6 0 -0.743816 0.771214 1.460489 17 1 0 -1.349489 1.129890 2.322033 18 1 0 0.281939 1.155420 1.638888 19 8 0 1.705027 -1.166876 -0.174197 20 8 0 1.704818 1.167000 -0.174549 21 6 0 2.368947 0.000205 0.390733 22 1 0 2.211914 0.000356 1.475977 23 1 0 3.414202 0.000252 0.053311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.612618 0.000000 3 C 3.258877 2.819472 0.000000 4 C 1.346231 3.259133 2.612495 0.000000 5 H 1.068259 2.515279 3.808231 2.246355 0.000000 6 H 2.246357 3.808702 2.515080 1.068258 2.900646 7 C 2.876250 1.345616 2.434109 3.199784 2.669974 8 H 3.430175 2.133329 3.385216 3.881607 2.906190 9 C 3.199464 2.434109 1.345616 2.876369 3.370482 10 H 3.881180 3.385214 2.133330 3.430301 3.943504 11 H 3.927306 3.898488 1.089037 2.955289 4.587420 12 H 2.955524 1.089037 3.898484 3.927608 2.575402 13 C 3.335537 2.569243 1.500463 3.008069 3.991873 14 H 4.440034 3.290851 2.111223 4.082943 5.046390 15 H 3.352336 3.335325 2.146598 2.850557 4.221261 16 C 3.008247 1.500462 2.569243 3.335551 3.385470 17 H 4.083145 2.111222 3.290860 4.440044 4.348784 18 H 2.850879 2.146593 3.335318 3.352310 3.334169 19 O 2.262838 3.992007 3.058867 1.406592 3.323987 20 O 1.406588 3.058612 3.992024 2.262836 2.068605 21 C 2.287628 3.949762 3.950032 2.287628 3.257229 22 H 3.037808 3.999307 3.999749 3.037815 3.958029 23 H 2.951831 4.940062 4.940312 2.951825 3.834961 6 7 8 9 10 6 H 0.000000 7 C 3.371136 0.000000 8 H 3.944380 1.086737 0.000000 9 C 2.670326 1.459211 2.180945 0.000000 10 H 2.906619 2.180944 2.450313 1.086737 0.000000 11 H 2.574887 3.436319 4.295924 2.134550 2.505472 12 H 4.587978 2.134550 2.505472 3.436316 4.295917 13 C 3.385166 2.916211 4.000950 2.500633 3.496785 14 H 4.348414 3.593753 4.640563 3.101139 3.999607 15 H 3.333604 3.784909 4.855779 3.309520 4.232641 16 C 3.991918 2.500631 3.496782 2.916214 4.000953 17 H 5.046428 3.101139 3.999599 3.593769 4.640586 18 H 4.221229 3.309514 4.232638 3.784900 4.855765 19 O 2.068605 4.234292 5.074298 3.811033 4.475520 20 O 3.323983 3.810695 4.475074 4.234073 5.074004 21 C 3.257224 4.601171 5.426655 4.601281 5.426803 22 H 3.958043 4.826420 5.759175 4.826603 5.759426 23 H 3.834938 5.558106 6.302582 5.558210 6.302725 11 12 13 14 15 11 H 0.000000 12 H 4.969793 0.000000 13 C 2.193276 3.532336 0.000000 14 H 2.561534 4.218294 1.112540 0.000000 15 H 2.458590 4.187013 1.109784 1.768873 0.000000 16 C 3.532337 2.193277 1.542708 2.173596 2.190251 17 H 4.218297 2.561542 2.173595 2.260163 2.890100 18 H 4.187011 2.458581 2.190252 2.890109 2.311249 19 O 3.171243 4.653385 2.970733 3.944896 2.304808 20 O 4.653490 3.170871 3.525169 4.564955 3.272344 21 C 4.322842 4.322387 3.380732 4.339897 2.692555 22 H 4.392166 4.391441 3.054961 3.831215 2.255762 23 H 5.207044 5.206603 4.457025 5.396117 3.696171 16 17 18 19 20 16 C 0.000000 17 H 1.112541 0.000000 18 H 1.109781 1.768869 0.000000 19 O 3.524943 4.564687 3.271928 0.000000 20 O 2.970826 3.945009 2.305054 2.333876 0.000000 21 C 3.380551 4.339686 2.692213 1.456714 1.456716 22 H 3.054636 3.830829 2.255109 2.083852 2.083853 23 H 4.456865 5.395918 3.695881 2.082120 2.082118 21 22 23 21 C 0.000000 22 H 1.096546 0.000000 23 H 1.098367 1.862653 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): 1.8161132 1.0253886 0.9664529 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 378.3242430173 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\EXO\TS_IRC_PM6.chk" B after Tr= -0.000119 0.000000 0.000173 Rot= 1.000000 0.000000 -0.000041 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911065. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.412404406652E-01 A.U. after 11 cycles NFock= 10 Conv=0.39D-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 0.009079450 -0.000098256 -0.006815615 2 6 -0.010061404 0.001544067 0.005663387 3 6 -0.010063558 -0.001544588 0.005664557 4 6 0.009078925 0.000098319 -0.006815318 5 1 0.000535518 0.000006313 -0.000341871 6 1 0.000535180 -0.000006253 -0.000341630 7 6 -0.000977996 0.000213068 0.000010911 8 1 0.000087759 -0.000032686 -0.000140088 9 6 -0.000979573 -0.000213195 0.000012224 10 1 0.000087527 0.000032663 -0.000139886 11 1 -0.001518133 -0.000216146 0.000894822 12 1 -0.001518001 0.000216107 0.000894790 13 6 -0.002468500 -0.000055353 0.001274480 14 1 0.000518680 -0.000005036 0.000541765 15 1 -0.000066759 0.000072651 -0.000677477 16 6 -0.002468311 0.000055242 0.001274057 17 1 0.000518581 0.000004932 0.000541636 18 1 -0.000066766 -0.000072535 -0.000677413 19 8 0.003717181 0.000190296 -0.000837523 20 8 0.003716711 -0.000189801 -0.000835943 21 6 0.002069200 0.000000181 0.000620871 22 1 0.000020721 -0.000000044 0.000026599 23 1 0.000223567 0.000000056 0.000202664 ------------------------------------------------------------------- Cartesian Forces: Max 0.010063558 RMS 0.002923571 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000129 at pt 69 Maximum DWI gradient std dev = 0.002804252 at pt 36 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 3.34950 # 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 0.805902 0.672783 -1.134231 2 6 0 -1.332369 1.411880 0.238204 3 6 0 -1.332496 -1.411872 0.237932 4 6 0 0.806036 -0.673106 -1.134045 5 1 0 0.326741 1.450145 -1.688412 6 1 0 0.327057 -1.450720 -1.688028 7 6 0 -2.049335 0.729999 -0.672869 8 1 0 -2.572535 1.224897 -1.486816 9 6 0 -2.049389 -0.729751 -0.673019 10 1 0 -2.572612 -1.224442 -1.487076 11 1 0 -1.187668 -2.489245 0.172091 12 1 0 -1.187424 2.489250 0.172555 13 6 0 -0.747779 -0.771526 1.462307 14 1 0 -1.340965 -1.130646 2.332038 15 1 0 0.281038 -1.154722 1.626782 16 6 0 -0.747703 0.771246 1.462451 17 1 0 -1.340846 1.130260 2.332256 18 1 0 0.281148 1.154314 1.626990 19 8 0 1.709451 -1.166667 -0.175301 20 8 0 1.709241 1.166791 -0.175652 21 6 0 2.372143 0.000206 0.391651 22 1 0 2.212103 0.000355 1.476419 23 1 0 3.418386 0.000253 0.057163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.646137 0.000000 3 C 3.286542 2.823752 0.000000 4 C 1.345889 3.286793 2.646018 0.000000 5 H 1.068178 2.542825 3.828186 2.246162 0.000000 6 H 2.246163 3.828648 2.542625 1.068177 2.900866 7 C 2.892837 1.345012 2.435370 3.214736 2.682476 8 H 3.441363 2.132760 3.386001 3.891221 2.914992 9 C 3.214421 2.435371 1.345012 2.892958 3.380675 10 H 3.890799 3.385999 2.132761 3.441491 3.949709 11 H 3.959699 3.904368 1.089056 2.996532 4.612343 12 H 2.996763 1.089056 3.904366 3.959998 2.614505 13 C 3.352903 2.570493 1.500344 3.027386 4.002180 14 H 4.458297 3.293730 2.112923 4.102766 5.060213 15 H 3.352379 3.334468 2.144417 2.851270 4.216389 16 C 3.027563 1.500343 2.570493 3.352916 3.397540 17 H 4.102968 2.112922 3.293737 4.458304 4.364511 18 H 2.851593 2.144412 3.334463 3.352355 3.328887 19 O 2.262636 4.009060 3.079663 1.406752 3.324018 20 O 1.406747 3.079405 4.009079 2.262635 2.068825 21 C 2.287747 3.967339 3.967611 2.287747 3.257707 22 H 3.040568 4.011093 4.011536 3.040575 3.958869 23 H 2.949032 4.959349 4.959602 2.949027 3.835035 6 7 8 9 10 6 H 0.000000 7 C 3.381320 0.000000 8 H 3.950576 1.086817 0.000000 9 C 2.682822 1.459750 2.180962 0.000000 10 H 2.915418 2.180962 2.449340 1.086817 0.000000 11 H 2.613994 3.438017 4.297055 2.133681 2.504123 12 H 4.612894 2.133681 2.504123 3.438015 4.297049 13 C 3.397232 2.916780 4.001595 2.501110 3.497715 14 H 4.364135 3.604616 4.652848 3.113351 4.013899 15 H 3.328318 3.777726 4.847676 3.301602 4.224251 16 C 4.002220 2.501108 3.497711 2.916781 4.001597 17 H 5.060242 3.113350 4.013891 3.604630 4.652867 18 H 4.216356 3.301598 4.224248 3.777717 4.847663 19 O 2.068826 4.239503 5.076914 3.816739 4.478856 20 O 3.324016 3.816399 4.478407 4.239286 5.076622 21 C 3.257703 4.606003 5.429396 4.606116 5.429547 22 H 3.958882 4.828217 5.759603 4.828401 5.759855 23 H 3.835014 5.564301 6.306723 5.564408 6.306870 11 12 13 14 15 11 H 0.000000 12 H 4.978495 0.000000 13 C 2.192879 3.534035 0.000000 14 H 2.556300 4.217889 1.112326 0.000000 15 H 2.460524 4.189235 1.110115 1.768859 0.000000 16 C 3.534035 2.192880 1.542772 2.173784 2.189673 17 H 4.217890 2.556306 2.173783 2.260906 2.889524 18 H 4.189234 2.460515 2.189674 2.889530 2.309036 19 O 3.203622 4.677458 2.979241 3.948808 2.299567 20 O 4.677564 3.203251 3.532270 4.568423 3.267714 21 C 4.349463 4.349007 3.387593 4.339481 2.689261 22 H 4.411103 4.410379 3.058905 3.825642 2.255177 23 H 5.237036 5.236593 4.463967 5.394943 3.693321 16 17 18 19 20 16 C 0.000000 17 H 1.112327 0.000000 18 H 1.110112 1.768854 0.000000 19 O 3.532046 4.568154 3.267301 0.000000 20 O 2.979331 3.948921 2.299810 2.333458 0.000000 21 C 3.387411 4.339270 2.688920 1.456773 1.456775 22 H 3.058581 3.825257 2.254525 2.083934 2.083935 23 H 4.463806 5.394744 3.693031 2.082355 2.082353 21 22 23 21 C 0.000000 22 H 1.096511 0.000000 23 H 1.098411 1.862634 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8101561 1.0182749 0.9611721 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 377.8397807018 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\EXO\TS_IRC_PM6.chk" B after Tr= -0.000140 0.000000 0.000174 Rot= 1.000000 0.000000 -0.000036 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911065. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.430928605298E-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=3.80D-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=1.13D-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 0.008152800 -0.000069240 -0.005948217 2 6 -0.009101896 0.001188476 0.005086593 3 6 -0.009103637 -0.001188888 0.005087614 4 6 0.008152245 0.000069333 -0.005947921 5 1 0.000525896 0.000003304 -0.000340522 6 1 0.000525604 -0.000003252 -0.000340318 7 6 -0.000971293 0.000161955 0.000020904 8 1 0.000062832 -0.000022975 -0.000112757 9 6 -0.000972718 -0.000162082 0.000022114 10 1 0.000062604 0.000022948 -0.000112564 11 1 -0.001396235 -0.000164017 0.000819236 12 1 -0.001396115 0.000163983 0.000819196 13 6 -0.002437239 -0.000041850 0.001251887 14 1 0.000448813 -0.000009093 0.000475227 15 1 -0.000092539 0.000066482 -0.000601675 16 6 -0.002437156 0.000041769 0.001251556 17 1 0.000448718 0.000008996 0.000475125 18 1 -0.000092550 -0.000066369 -0.000601618 19 8 0.003718101 0.000177287 -0.001032472 20 8 0.003717652 -0.000176927 -0.001031037 21 6 0.001968287 0.000000150 0.000535536 22 1 0.000000841 -0.000000044 0.000017411 23 1 0.000216984 0.000000054 0.000206702 ------------------------------------------------------------------- Cartesian Forces: Max 0.009103637 RMS 0.002645110 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000168 at pt 68 Maximum DWI gradient std dev = 0.003085003 at pt 36 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 3.60720 # 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 0.819400 0.672646 -1.143962 2 6 0 -1.347492 1.413684 0.246652 3 6 0 -1.347622 -1.413676 0.246381 4 6 0 0.819533 -0.672969 -1.143775 5 1 0 0.337376 1.450190 -1.695285 6 1 0 0.337686 -1.450765 -1.694897 7 6 0 -2.051068 0.730214 -0.672861 8 1 0 -2.571496 1.224528 -1.489027 9 6 0 -2.051124 -0.729966 -0.673009 10 1 0 -2.571578 -1.224074 -1.489283 11 1 0 -1.215267 -2.493121 0.188271 12 1 0 -1.215021 2.493125 0.188735 13 6 0 -0.752019 -0.771541 1.464428 14 1 0 -1.332823 -1.131109 2.342011 15 1 0 0.279665 -1.153627 1.615165 16 6 0 -0.751943 0.771261 1.464572 17 1 0 -1.332707 1.130722 2.342227 18 1 0 0.279774 1.153222 1.615374 19 8 0 1.714336 -1.166459 -0.176756 20 8 0 1.714126 1.166583 -0.177106 21 6 0 2.375503 0.000206 0.392523 22 1 0 2.211922 0.000354 1.476737 23 1 0 3.422882 0.000254 0.061487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.679247 0.000000 3 C 3.313877 2.827360 0.000000 4 C 1.345616 3.314122 2.679131 0.000000 5 H 1.068119 2.571232 3.848509 2.245984 0.000000 6 H 2.245986 3.848961 2.571031 1.068118 2.900955 7 C 2.909439 1.344490 2.436413 3.229711 2.695994 8 H 3.452798 2.132263 3.386684 3.901124 2.924894 9 C 3.229400 2.436413 1.344490 2.909560 3.391617 10 H 3.900708 3.386683 2.132264 3.452930 3.956784 11 H 3.992092 3.909478 1.089081 3.037714 4.637692 12 H 3.037942 1.089081 3.909476 3.992386 2.654652 13 C 3.370272 2.571532 1.500240 3.046673 4.013310 14 H 4.476339 3.296471 2.114646 4.122285 5.074686 15 H 3.352517 3.333400 2.142255 2.852059 4.212158 16 C 3.046849 1.500239 2.571532 3.370284 3.410610 17 H 4.122488 2.114645 3.296476 4.476343 4.380952 18 H 2.852382 2.142251 3.333395 3.352495 3.324451 19 O 2.262456 4.026314 3.100927 1.406887 3.323974 20 O 1.406883 3.100667 4.026335 2.262455 2.068995 21 C 2.287885 3.984958 3.985233 2.287886 3.258122 22 H 3.042887 4.022442 4.022886 3.042893 3.959504 23 H 2.946751 4.978810 4.979066 2.946747 3.835220 6 7 8 9 10 6 H 0.000000 7 C 3.392251 0.000000 8 H 3.957640 1.086884 0.000000 9 C 2.696334 1.460180 2.180990 0.000000 10 H 2.925317 2.180989 2.448602 1.086884 0.000000 11 H 2.654146 3.439477 4.298093 2.132880 2.502848 12 H 4.638236 2.132881 2.502848 3.439475 4.298088 13 C 3.410298 2.917328 4.002210 2.501608 3.498570 14 H 4.380571 3.615226 4.664782 3.125255 4.027651 15 H 3.323878 3.770443 4.839499 3.293602 4.215703 16 C 4.013344 2.501606 3.498567 2.917330 4.002211 17 H 5.074707 3.125253 4.027643 3.615236 4.664797 18 H 4.212124 3.293597 4.215701 3.770435 4.839488 19 O 2.068996 4.245204 5.080082 3.823020 4.482756 20 O 3.323971 3.822679 4.482304 4.244988 5.079794 21 C 3.258118 4.611126 5.432494 4.611240 5.432648 22 H 3.959516 4.829757 5.759813 4.829942 5.760067 23 H 3.835202 5.571018 6.311538 5.571127 6.311689 11 12 13 14 15 11 H 0.000000 12 H 4.986247 0.000000 13 C 2.192491 3.535507 0.000000 14 H 2.550979 4.217292 1.112104 0.000000 15 H 2.462741 4.191371 1.110443 1.768879 0.000000 16 C 3.535507 2.192491 1.542803 2.174014 2.189084 17 H 4.217293 2.550985 2.174013 2.261831 2.889050 18 H 4.191371 2.462733 2.189085 2.889055 2.306849 19 O 3.236642 4.701837 2.988704 3.953558 2.295524 20 O 4.701944 3.236271 3.540173 4.572662 3.263938 21 C 4.376303 4.375847 3.394991 4.339593 2.686768 22 H 4.429807 4.429085 3.062828 3.820226 2.254873 23 H 5.267392 5.266948 4.471433 5.394211 3.691229 16 17 18 19 20 16 C 0.000000 17 H 1.112105 0.000000 18 H 1.110439 1.768874 0.000000 19 O 3.539950 4.572394 3.263528 0.000000 20 O 2.988792 3.953671 2.295763 2.333042 0.000000 21 C 3.394810 4.339382 2.686427 1.456821 1.456823 22 H 3.062505 3.819842 2.254222 2.084007 2.084007 23 H 4.471271 5.394012 3.690939 2.082573 2.082571 21 22 23 21 C 0.000000 22 H 1.096485 0.000000 23 H 1.098448 1.862621 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8044806 1.0110109 0.9557597 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 377.3510641035 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\EXO\TS_IRC_PM6.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=911065. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.447667651197E-01 A.U. after 11 cycles NFock= 10 Conv=0.34D-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 0.007294286 -0.000048947 -0.005163268 2 6 -0.008202961 0.000899443 0.004544351 3 6 -0.008204357 -0.000899769 0.004545241 4 6 0.007293737 0.000049074 -0.005162995 5 1 0.000505140 0.000001392 -0.000328130 6 1 0.000504889 -0.000001344 -0.000327960 7 6 -0.000970039 0.000125081 0.000046540 8 1 0.000043082 -0.000015915 -0.000090470 9 6 -0.000971314 -0.000125214 0.000047633 10 1 0.000042862 0.000015884 -0.000090288 11 1 -0.001269212 -0.000118352 0.000740512 12 1 -0.001269105 0.000118322 0.000740466 13 6 -0.002396252 -0.000032227 0.001214787 14 1 0.000380209 -0.000010890 0.000413523 15 1 -0.000114288 0.000060157 -0.000527627 16 6 -0.002396267 0.000032180 0.001214542 17 1 0.000380116 0.000010800 0.000413444 18 1 -0.000114303 -0.000060047 -0.000527573 19 8 0.003702050 0.000154598 -0.001189591 20 8 0.003701648 -0.000154352 -0.001188310 21 6 0.001867373 0.000000117 0.000457531 22 1 -0.000016591 -0.000000043 0.000008756 23 1 0.000209297 0.000000051 0.000208886 ------------------------------------------------------------------- Cartesian Forces: Max 0.008204357 RMS 0.002389566 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= -0.0000018300 Current lowest Hessian eigenvalue = 0.0000033939 Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000187 at pt 68 Maximum DWI gradient std dev = 0.003370312 at pt 36 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 3.86489 # 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 0.832781 0.672537 -1.153317 2 6 0 -1.362586 1.415182 0.255014 3 6 0 -1.362718 -1.415175 0.254744 4 6 0 0.832913 -0.672859 -1.153130 5 1 0 0.348620 1.450188 -1.702531 6 1 0 0.348924 -1.450761 -1.702139 7 6 0 -2.052999 0.730385 -0.672796 8 1 0 -2.570755 1.224252 -1.491004 9 6 0 -2.053057 -0.730137 -0.672942 10 1 0 -2.570842 -1.223799 -1.491256 11 1 0 -1.242957 -2.496506 0.204412 12 1 0 -1.242709 2.496510 0.204875 13 6 0 -0.756639 -0.771543 1.466703 14 1 0 -1.325313 -1.131636 2.351696 15 1 0 0.277670 -1.152551 1.603933 16 6 0 -0.756563 0.771264 1.466846 17 1 0 -1.325199 1.131246 2.351911 18 1 0 0.277779 1.152148 1.604144 19 8 0 1.719720 -1.166264 -0.178574 20 8 0 1.719509 1.166389 -0.178921 21 6 0 2.379038 0.000206 0.393347 22 1 0 2.211348 0.000353 1.476918 23 1 0 3.427704 0.000255 0.066310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.711929 0.000000 3 C 3.340868 2.830358 0.000000 4 C 1.345396 3.341108 2.711815 0.000000 5 H 1.068077 2.600276 3.869097 2.245821 0.000000 6 H 2.245822 3.869541 2.600073 1.068076 2.900949 7 C 2.926085 1.344041 2.437262 3.244735 2.710395 8 H 3.464460 2.131831 3.387265 3.911285 2.935735 9 C 3.244429 2.437262 1.344041 2.926207 3.403223 10 H 3.910875 3.387264 2.131831 3.464594 3.964606 11 H 4.024295 3.913845 1.089107 3.078611 4.663255 12 H 3.078835 1.089107 3.913843 4.024585 2.695425 13 C 3.387643 2.572379 1.500146 3.065932 4.025137 14 H 4.494166 3.299053 2.116365 4.141525 5.089659 15 H 3.352838 3.332159 2.140130 2.853033 4.208561 16 C 3.066108 1.500145 2.572378 3.387654 3.424517 17 H 4.141728 2.116364 3.299057 4.494169 4.397941 18 H 2.853357 2.140126 3.332155 3.352817 3.320835 19 O 2.262294 4.043820 3.122683 1.406995 3.323880 20 O 1.406991 3.122421 4.043843 2.262293 2.069122 21 C 2.288036 4.002630 4.002906 2.288036 3.258489 22 H 3.044735 4.033336 4.033780 3.044741 3.959882 23 H 2.945009 4.998451 4.998710 2.945005 3.835605 6 7 8 9 10 6 H 0.000000 7 C 3.403848 0.000000 8 H 3.965451 1.086941 0.000000 9 C 2.710731 1.460522 2.181026 0.000000 10 H 2.936157 2.181025 2.448051 1.086941 0.000000 11 H 2.694922 3.440710 4.299015 2.132152 2.501670 12 H 4.663791 2.132153 2.501670 3.440709 4.299011 13 C 3.424203 2.917840 4.002780 2.502098 3.499341 14 H 4.397555 3.625493 4.676289 3.136758 4.040807 15 H 3.320259 3.763105 4.831289 3.285557 4.207053 16 C 4.025166 2.502096 3.499338 2.917841 4.002780 17 H 5.089672 3.136755 4.040798 3.625501 4.676301 18 H 4.208527 3.285553 4.207051 3.763098 4.831279 19 O 2.069123 4.251463 5.083819 3.829942 4.487245 20 O 3.323878 3.829599 4.486789 4.251250 5.083535 21 C 3.258485 4.616575 5.435947 4.616691 5.436104 22 H 3.959893 4.831032 5.759774 4.831218 5.760030 23 H 3.835589 5.578303 6.317033 5.578415 6.317189 11 12 13 14 15 11 H 0.000000 12 H 4.993016 0.000000 13 C 2.192118 3.536756 0.000000 14 H 2.545680 4.216528 1.111877 0.000000 15 H 2.465195 4.193395 1.110763 1.768938 0.000000 16 C 3.536756 2.192119 1.542807 2.174273 2.188491 17 H 4.216527 2.545685 2.174272 2.262882 2.888665 18 H 4.193395 2.465186 2.188492 2.888669 2.304699 19 O 3.270119 4.726408 2.999182 3.959254 2.292821 20 O 4.726516 3.269749 3.548939 4.577760 3.261127 21 C 4.403194 4.402738 3.402963 4.340324 2.685165 22 H 4.448124 4.447403 3.066737 3.815051 2.254868 23 H 5.297921 5.297475 4.479453 5.394010 3.689981 16 17 18 19 20 16 C 0.000000 17 H 1.111878 0.000000 18 H 1.110759 1.768934 0.000000 19 O 3.548718 4.577492 3.260722 0.000000 20 O 2.999268 3.959367 2.293057 2.332653 0.000000 21 C 3.402781 4.340114 2.684825 1.456861 1.456863 22 H 3.066415 3.814668 2.254220 2.084069 2.084070 23 H 4.479291 5.393811 3.689691 2.082773 2.082771 21 22 23 21 C 0.000000 22 H 1.096469 0.000000 23 H 1.098478 1.862615 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7990886 1.0035959 0.9502006 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 376.8576940827 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\EXO\TS_IRC_PM6.chk" B after Tr= -0.000186 0.000000 0.000178 Rot= 1.000000 0.000000 -0.000023 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911065. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.462748155953E-01 A.U. after 10 cycles NFock= 9 Conv=0.99D-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 0.006504769 -0.000034675 -0.004459587 2 6 -0.007362717 0.000668983 0.004036196 3 6 -0.007363823 -0.000669241 0.004036969 4 6 0.006504257 0.000034829 -0.004459354 5 1 0.000476848 0.000000185 -0.000308324 6 1 0.000476633 -0.000000142 -0.000308184 7 6 -0.000974648 0.000098409 0.000083678 8 1 0.000026742 -0.000010933 -0.000071807 9 6 -0.000975778 -0.000098551 0.000084655 10 1 0.000026536 0.000010901 -0.000071641 11 1 -0.001141394 -0.000079873 0.000661250 12 1 -0.001141302 0.000079850 0.000661200 13 6 -0.002346900 -0.000025733 0.001166795 14 1 0.000314446 -0.000011313 0.000357213 15 1 -0.000131746 0.000054103 -0.000456731 16 6 -0.002347000 0.000025719 0.001166626 17 1 0.000314352 0.000011231 0.000357153 18 1 -0.000131765 -0.000053995 -0.000456676 19 8 0.003667399 0.000127324 -0.001308878 20 8 0.003667067 -0.000127165 -0.001307750 21 6 0.001768486 0.000000085 0.000387363 22 1 -0.000031110 -0.000000045 0.000000710 23 1 0.000200647 0.000000048 0.000209126 ------------------------------------------------------------------- Cartesian Forces: Max 0.007363823 RMS 0.002156096 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000194 at pt 68 Maximum DWI gradient std dev = 0.003642565 at pt 36 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 4.12258 # 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 0.846043 0.672448 -1.162292 2 6 0 -1.377627 1.416409 0.263261 3 6 0 -1.377761 -1.416402 0.262994 4 6 0 0.846174 -0.672770 -1.162104 5 1 0 0.360350 1.450150 -1.710023 6 1 0 0.360649 -1.450722 -1.709627 7 6 0 -2.055166 0.730521 -0.672638 8 1 0 -2.570320 1.224049 -1.492754 9 6 0 -2.055227 -0.730273 -0.672782 10 1 0 -2.570412 -1.223596 -1.493002 11 1 0 -1.270526 -2.499403 0.220367 12 1 0 -1.270276 2.499406 0.220829 13 6 0 -0.761666 -0.771536 1.469124 14 1 0 -1.318558 -1.132205 2.361063 15 1 0 0.275024 -1.151493 1.593187 16 6 0 -0.761591 0.771257 1.469268 17 1 0 -1.318446 1.131812 2.361276 18 1 0 0.275132 1.151093 1.593399 19 8 0 1.725638 -1.166091 -0.180761 20 8 0 1.725427 1.166216 -0.181107 21 6 0 2.382761 0.000206 0.394121 22 1 0 2.210374 0.000352 1.476948 23 1 0 3.432864 0.000256 0.071651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.744155 0.000000 3 C 3.367497 2.832810 0.000000 4 C 1.345218 3.367733 2.744044 0.000000 5 H 1.068048 2.629743 3.889851 2.245669 0.000000 6 H 2.245670 3.890287 2.629540 1.068047 2.900872 7 C 2.942812 1.343655 2.437942 3.259843 2.725573 8 H 3.476349 2.131457 3.387747 3.921694 2.947398 9 C 3.259542 2.437942 1.343655 2.942935 3.415424 10 H 3.921290 3.387746 2.131457 3.476487 3.973082 11 H 4.056138 3.917511 1.089132 3.119012 4.688831 12 H 3.119232 1.089132 3.917510 4.056423 2.736433 13 C 3.405022 2.573056 1.500059 3.085169 4.037547 14 H 4.511796 3.301468 2.118058 4.160511 5.105000 15 H 3.353430 3.330777 2.138058 2.854299 4.205594 16 C 3.085345 1.500058 2.573055 3.405031 3.439118 17 H 4.160716 2.118056 3.301470 4.511796 4.415333 18 H 2.854623 2.138053 3.330775 3.353411 3.318025 19 O 2.262149 4.061615 3.144942 1.407074 3.323759 20 O 1.407071 3.144679 4.061640 2.262148 2.069212 21 C 2.288194 4.020357 4.020634 2.288195 3.258819 22 H 3.046096 4.043761 4.044204 3.046102 3.959960 23 H 2.943824 5.018269 5.018530 2.943821 3.836261 6 7 8 9 10 6 H 0.000000 7 C 3.416040 0.000000 8 H 3.973917 1.086989 0.000000 9 C 2.725904 1.460794 2.181067 0.000000 10 H 2.947818 2.181066 2.447646 1.086989 0.000000 11 H 2.735936 3.441733 4.299808 2.131500 2.500604 12 H 4.689360 2.131500 2.500604 3.441732 4.299805 13 C 3.438800 2.918298 4.003288 2.502552 3.500016 14 H 4.414942 3.635337 4.687296 3.147768 4.053308 15 H 3.317447 3.755759 4.823092 3.277516 4.198365 16 C 4.037572 2.502550 3.500014 2.918298 4.003288 17 H 5.105007 3.147765 4.053300 3.635342 4.687305 18 H 4.205560 3.277513 4.198364 3.755753 4.823084 19 O 2.069213 4.258352 5.088159 3.837573 4.492364 20 O 3.323757 3.837227 4.491904 4.258140 5.087878 21 C 3.258817 4.622394 5.439770 4.622512 5.439931 22 H 3.959970 4.832049 5.759479 4.832235 5.759736 23 H 3.836248 5.586208 6.323231 5.586322 6.323391 11 12 13 14 15 11 H 0.000000 12 H 4.998810 0.000000 13 C 2.191771 3.537795 0.000000 14 H 2.540495 4.215629 1.111650 0.000000 15 H 2.467838 4.195281 1.111074 1.769042 0.000000 16 C 3.537794 2.191771 1.542793 2.174552 2.187897 17 H 4.215627 2.540501 2.174551 2.264017 2.888354 18 H 4.195283 2.467829 2.187898 2.888356 2.302586 19 O 3.303881 4.751068 3.010728 3.966000 2.291591 20 O 4.751177 3.303511 3.558621 4.583799 3.259382 21 C 4.429983 4.429527 3.411545 4.341772 2.684535 22 H 4.465920 4.465202 3.070650 3.810211 2.255180 23 H 5.328442 5.327995 4.488060 5.394431 3.689655 16 17 18 19 20 16 C 0.000000 17 H 1.111650 0.000000 18 H 1.111070 1.769038 0.000000 19 O 3.558401 4.583532 3.258981 0.000000 20 O 3.010812 3.966114 2.291824 2.332308 0.000000 21 C 3.411364 4.341562 2.684196 1.456897 1.456899 22 H 3.070329 3.809830 2.254535 2.084121 2.084121 23 H 4.487897 5.394233 3.689365 2.082954 2.082952 21 22 23 21 C 0.000000 22 H 1.096464 0.000000 23 H 1.098500 1.862617 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7939813 0.9960294 0.9444805 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 376.3591897155 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\EXO\TS_IRC_PM6.chk" B after Tr= -0.000211 0.000000 0.000182 Rot= 1.000000 0.000000 -0.000016 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911065. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.476297956134E-01 A.U. after 10 cycles NFock= 9 Conv=0.89D-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 0.005783626 -0.000024601 -0.003833879 2 6 -0.006579349 0.000488681 0.003561807 3 6 -0.006580218 -0.000488883 0.003562482 4 6 0.005783154 0.000024783 -0.003833683 5 1 0.000443782 -0.000000550 -0.000283844 6 1 0.000443601 0.000000591 -0.000283734 7 6 -0.000985073 0.000078930 0.000128005 8 1 0.000012486 -0.000007524 -0.000055758 9 6 -0.000986060 -0.000079084 0.000128860 10 1 0.000012297 0.000007492 -0.000055608 11 1 -0.001016011 -0.000048713 0.000583488 12 1 -0.001015933 0.000048694 0.000583434 13 6 -0.002289071 -0.000021526 0.001110613 14 1 0.000252661 -0.000010958 0.000306484 15 1 -0.000144842 0.000048494 -0.000389909 16 6 -0.002289246 0.000021542 0.001110512 17 1 0.000252565 0.000010884 0.000306439 18 1 -0.000144866 -0.000048388 -0.000389853 19 8 0.003612551 0.000099326 -0.001391186 20 8 0.003612294 -0.000099245 -0.001390206 21 6 0.001672945 0.000000058 0.000324914 22 1 -0.000042421 -0.000000042 -0.000006691 23 1 0.000191129 0.000000042 0.000207314 ------------------------------------------------------------------- Cartesian Forces: Max 0.006580218 RMS 0.001943482 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000192 at pt 68 Maximum DWI gradient std dev = 0.003884957 at pt 36 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 4.38027 # 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 0.859181 0.672376 -1.170883 2 6 0 -1.392581 1.417396 0.271362 3 6 0 -1.392717 -1.417390 0.271096 4 6 0 0.859311 -0.672698 -1.170695 5 1 0 0.372453 1.450088 -1.717643 6 1 0 0.372747 -1.450659 -1.717245 7 6 0 -2.057616 0.730628 -0.672353 8 1 0 -2.570224 1.223901 -1.494270 9 6 0 -2.057679 -0.730381 -0.672495 10 1 0 -2.570321 -1.223449 -1.494514 11 1 0 -1.297769 -2.501829 0.235993 12 1 0 -1.297516 2.501832 0.236454 13 6 0 -0.767125 -0.771523 1.471687 14 1 0 -1.312679 -1.132799 2.370083 15 1 0 0.271704 -1.150452 1.583029 16 6 0 -0.767050 0.771244 1.471830 17 1 0 -1.312569 1.132405 2.370294 18 1 0 0.271811 1.150054 1.583242 19 8 0 1.732120 -1.165947 -0.183321 20 8 0 1.731909 1.166072 -0.183665 21 6 0 2.386689 0.000206 0.394841 22 1 0 2.209005 0.000351 1.476818 23 1 0 3.438373 0.000257 0.077518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.775888 0.000000 3 C 3.393739 2.834785 0.000000 4 C 1.345073 3.393970 2.775780 0.000000 5 H 1.068030 2.659427 3.910669 2.245529 0.000000 6 H 2.245530 3.911097 2.659224 1.068029 2.900747 7 C 2.959667 1.343323 2.438476 3.275077 2.741439 8 H 3.488492 2.131135 3.388134 3.932365 2.959798 9 C 3.274781 2.438476 1.343323 2.959791 3.428166 10 H 3.931967 3.388133 2.131136 3.488633 3.982148 11 H 4.087458 3.920531 1.089154 3.158716 4.714232 12 H 3.158932 1.089154 3.920530 4.087739 2.777311 13 C 3.422410 2.573586 1.499976 3.104391 4.050435 14 H 4.529246 3.303711 2.119704 4.179275 5.120594 15 H 3.354379 3.329288 2.136053 2.855963 4.203260 16 C 3.104567 1.499976 2.573585 3.422419 3.454278 17 H 4.179480 2.119702 3.303711 4.529245 4.432996 18 H 2.856288 2.136049 3.329287 3.354362 3.316021 19 O 2.262020 4.079725 3.167701 1.407124 3.323625 20 O 1.407121 3.167436 4.079751 2.262019 2.069269 21 C 2.288358 4.038137 4.038415 2.288359 3.259125 22 H 3.046959 4.053710 4.054153 3.046964 3.959703 23 H 2.943209 5.038251 5.038514 2.943206 3.837249 6 7 8 9 10 6 H 0.000000 7 C 3.428772 0.000000 8 H 3.982972 1.087029 0.000000 9 C 2.741765 1.461010 2.181108 0.000000 10 H 2.960217 2.181108 2.447349 1.087029 0.000000 11 H 2.776819 3.442563 4.300467 2.130925 2.499660 12 H 4.714754 2.130926 2.499660 3.442563 4.300465 13 C 3.453958 2.918687 4.003721 2.502946 3.500585 14 H 4.432600 3.644682 4.697730 3.158203 4.065093 15 H 3.315440 3.748459 4.814963 3.269537 4.189714 16 C 4.050456 2.502945 3.500583 2.918687 4.003721 17 H 5.120594 3.158199 4.065085 3.644684 4.697736 18 H 4.203226 3.269535 4.189713 3.748454 4.814957 19 O 2.069271 4.265941 5.093145 3.845983 4.498170 20 O 3.323623 3.845637 4.497708 4.265731 5.092869 21 C 3.259123 4.628635 5.444001 4.628755 5.444165 22 H 3.959711 4.832835 5.758947 4.833023 5.759206 23 H 3.837238 5.594787 6.330170 5.594903 6.330335 11 12 13 14 15 11 H 0.000000 12 H 5.003661 0.000000 13 C 2.191456 3.538639 0.000000 14 H 2.535508 4.214634 1.111424 0.000000 15 H 2.470622 4.197010 1.111373 1.769191 0.000000 16 C 3.538638 2.191457 1.542767 2.174844 2.187302 17 H 4.214631 2.535513 2.174844 2.265204 2.888104 18 H 4.197012 2.470613 2.187303 2.888104 2.300506 19 O 3.337759 4.775721 3.023384 3.973886 2.291952 20 O 4.775831 3.337389 3.569263 4.590855 3.258786 21 C 4.456528 4.456072 3.420776 4.344031 2.684951 22 H 4.483081 4.482365 3.074600 3.805813 2.255828 23 H 5.358786 5.358337 4.497284 5.395569 3.690322 16 17 18 19 20 16 C 0.000000 17 H 1.111425 0.000000 18 H 1.111370 1.769187 0.000000 19 O 3.569046 4.590589 3.258391 0.000000 20 O 3.023466 3.974001 2.292183 2.332020 0.000000 21 C 3.420595 4.343823 2.684614 1.456930 1.456932 22 H 3.074281 3.805434 2.255186 2.084162 2.084162 23 H 4.497122 5.395371 3.690034 2.083115 2.083113 21 22 23 21 C 0.000000 22 H 1.096469 0.000000 23 H 1.098514 1.862628 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7891602 0.9883123 0.9385866 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 375.8550703499 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\EXO\TS_IRC_PM6.chk" B after Tr= -0.000238 0.000000 0.000187 Rot= 1.000000 0.000000 -0.000008 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911065. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.488443128805E-01 A.U. after 10 cycles NFock= 9 Conv=0.83D-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 0.005128965 -0.000017462 -0.003281345 2 6 -0.005851384 0.000350265 0.003121097 3 6 -0.005852060 -0.000350427 0.003121687 4 6 0.005128547 0.000017661 -0.003281198 5 1 0.000408066 -0.000000960 -0.000256768 6 1 0.000407916 0.000000998 -0.000256684 7 6 -0.001000764 0.000064415 0.000175324 8 1 -0.000000575 -0.000005260 -0.000041673 9 6 -0.001001614 -0.000064579 0.000176066 10 1 -0.000000745 0.000005227 -0.000041542 11 1 -0.000895413 -0.000024572 0.000508765 12 1 -0.000895346 0.000024560 0.000508707 13 6 -0.002221911 -0.000018828 0.001048247 14 1 0.000195683 -0.000010188 0.000261296 15 1 -0.000153649 0.000043339 -0.000327792 16 6 -0.002222151 0.000018870 0.001048201 17 1 0.000195584 0.000010122 0.000261262 18 1 -0.000153678 -0.000043235 -0.000327732 19 8 0.003536350 0.000073266 -0.001438149 20 8 0.003536178 -0.000073237 -0.001437308 21 6 0.001581537 0.000000030 0.000269619 22 1 -0.000050383 -0.000000041 -0.000013444 23 1 0.000180848 0.000000038 0.000203363 ------------------------------------------------------------------- Cartesian Forces: Max 0.005852060 RMS 0.001750291 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000184 at pt 68 Maximum DWI gradient std dev = 0.004080656 at pt 71 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 4.63795 # 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 0.872193 0.672317 -1.179087 2 6 0 -1.407408 1.418177 0.279276 3 6 0 -1.407546 -1.418171 0.279012 4 6 0 0.872322 -0.672638 -1.178899 5 1 0 0.384826 1.450009 -1.725286 6 1 0 0.385116 -1.450579 -1.724886 7 6 0 -2.060403 0.730714 -0.671907 8 1 0 -2.570522 1.223791 -1.495532 9 6 0 -2.060468 -0.730467 -0.672047 10 1 0 -2.570624 -1.223340 -1.495772 11 1 0 -1.324483 -2.503813 0.251150 12 1 0 -1.324228 2.503815 0.251609 13 6 0 -0.773034 -0.771508 1.474383 14 1 0 -1.307788 -1.133406 2.378728 15 1 0 0.267701 -1.149423 1.573557 16 6 0 -0.772960 0.771228 1.474526 17 1 0 -1.307682 1.133009 2.378938 18 1 0 0.267807 1.149029 1.573773 19 8 0 1.739188 -1.165835 -0.186246 20 8 0 1.738976 1.165960 -0.186588 21 6 0 2.390838 0.000206 0.395506 22 1 0 2.207268 0.000350 1.476515 23 1 0 3.444237 0.000258 0.083905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.807083 0.000000 3 C 3.419562 2.836348 0.000000 4 C 1.344955 3.419788 2.806977 0.000000 5 H 1.068019 2.689124 3.931446 2.245400 0.000000 6 H 2.245401 3.931866 2.688920 1.068018 2.900588 7 C 2.976703 1.343040 2.438888 3.290488 2.757922 8 H 3.500935 2.130860 3.388434 3.943333 2.972885 9 C 3.290196 2.438888 1.343040 2.976827 3.441403 10 H 3.942942 3.388433 2.130861 3.501079 3.991761 11 H 4.118102 3.922968 1.089171 3.197529 4.739277 12 H 3.197740 1.089172 3.922967 4.118378 2.817709 13 C 3.439811 2.573991 1.499897 3.123599 4.063700 14 H 4.546537 3.305783 2.121286 4.197844 5.136332 15 H 3.355771 3.327721 2.134134 2.858130 4.201564 16 C 3.123775 1.499897 2.573990 3.439820 3.469871 17 H 4.198051 2.121284 3.305781 4.546535 4.450812 18 H 2.858457 2.134129 3.327721 3.355757 3.314826 19 O 2.261905 4.098158 3.190936 1.407146 3.323489 20 O 1.407143 3.190671 4.098185 2.261905 2.069299 21 C 2.288527 4.055962 4.056241 2.288528 3.259413 22 H 3.047324 4.063188 4.063631 3.047329 3.959082 23 H 2.943166 5.058372 5.058637 2.943164 3.838613 6 7 8 9 10 6 H 0.000000 7 C 3.442000 0.000000 8 H 3.992575 1.087062 0.000000 9 C 2.758244 1.461181 2.181148 0.000000 10 H 2.973303 2.181147 2.447130 1.087062 0.000000 11 H 2.817223 3.443222 4.300993 2.130428 2.498843 12 H 4.739791 2.130428 2.498843 3.443221 4.300991 13 C 3.469549 2.918998 4.004070 2.503265 3.501043 14 H 4.450413 3.653457 4.707522 3.167983 4.076100 15 H 3.314243 3.741269 4.806971 3.261692 4.181188 16 C 4.063718 2.503263 3.501041 2.918997 4.004069 17 H 5.136328 3.167979 4.076092 3.653457 4.707524 18 H 4.201532 3.261690 4.181188 3.741267 4.806966 19 O 2.069300 4.274302 5.098838 3.855248 4.504736 20 O 3.323488 3.854900 4.504271 4.274094 5.098565 21 C 3.259411 4.635359 5.448695 4.635480 5.448863 22 H 3.959090 4.833442 5.758224 4.833630 5.758485 23 H 3.838603 5.604095 6.337901 5.604213 6.338070 11 12 13 14 15 11 H 0.000000 12 H 5.007628 0.000000 13 C 2.191182 3.539312 0.000000 14 H 2.530787 4.213583 1.111204 0.000000 15 H 2.473496 4.198564 1.111659 1.769385 0.000000 16 C 3.539311 2.191182 1.542736 2.175145 2.186706 17 H 4.213578 2.530793 2.175144 2.266415 2.887900 18 H 4.198568 2.473487 2.186707 2.887899 2.298452 19 O 3.371584 4.800267 3.037177 3.982990 2.294003 20 O 4.800378 3.371215 3.580894 4.598990 3.259411 21 C 4.482696 4.482240 3.430686 4.347193 2.686478 22 H 4.499512 4.498799 3.078631 3.801975 2.256837 23 H 5.388788 5.388337 4.507153 5.397514 3.692048 16 17 18 19 20 16 C 0.000000 17 H 1.111204 0.000000 18 H 1.111655 1.769382 0.000000 19 O 3.580679 4.598725 3.259022 0.000000 20 O 3.037258 3.983106 2.294231 2.331795 0.000000 21 C 3.430507 4.346987 2.686144 1.456961 1.456962 22 H 3.078313 3.801599 2.256199 2.084192 2.084192 23 H 4.506992 5.397318 3.691760 2.083254 2.083253 21 22 23 21 C 0.000000 22 H 1.096485 0.000000 23 H 1.098520 1.862648 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7846279 0.9804468 0.9325086 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 375.3449275011 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\EXO\TS_IRC_PM6.chk" B after Tr= -0.000267 0.000000 0.000193 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=911065. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.499305830260E-01 A.U. after 10 cycles NFock= 9 Conv=0.81D-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=5.72D-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 0.004537904 -0.000012394 -0.002796282 2 6 -0.005177649 0.000246004 0.002714101 3 6 -0.005178168 -0.000246131 0.002714619 4 6 0.004537536 0.000012606 -0.002796176 5 1 0.000371340 -0.000001146 -0.000228682 6 1 0.000371220 0.000001182 -0.000228623 7 6 -0.001020671 0.000053205 0.000221840 8 1 -0.000012945 -0.000003786 -0.000029179 9 6 -0.001021398 -0.000053378 0.000222474 10 1 -0.000013096 0.000003754 -0.000029064 11 1 -0.000781305 -0.000006871 0.000438250 12 1 -0.000781248 0.000006862 0.000438192 13 6 -0.002144416 -0.000016976 0.000981171 14 1 0.000144125 -0.000009227 0.000221447 15 1 -0.000158368 0.000038566 -0.000270822 16 6 -0.002144709 0.000017043 0.000981174 17 1 0.000144021 0.000009167 0.000221424 18 1 -0.000158399 -0.000038465 -0.000270759 19 8 0.003438342 0.000050683 -0.001452075 20 8 0.003438254 -0.000050695 -0.001451362 21 6 0.001494690 0.000000007 0.000220655 22 1 -0.000054980 -0.000000040 -0.000019537 23 1 0.000169919 0.000000032 0.000197214 ------------------------------------------------------------------- Cartesian Forces: Max 0.005178168 RMS 0.001574969 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000172 at pt 68 Maximum DWI gradient std dev = 0.004213067 at pt 71 Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 4.89563 # 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 0.885077 0.672268 -1.186903 2 6 0 -1.422062 1.418784 0.286963 3 6 0 -1.422201 -1.418778 0.286700 4 6 0 0.885205 -0.672589 -1.186714 5 1 0 0.397376 1.449921 -1.732852 6 1 0 0.397662 -1.450489 -1.732450 7 6 0 -2.063586 0.730782 -0.671270 8 1 0 -2.571290 1.223707 -1.496513 9 6 0 -2.063653 -0.730536 -0.671408 10 1 0 -2.571397 -1.223257 -1.496749 11 1 0 -1.350470 -2.505393 0.265701 12 1 0 -1.350213 2.505395 0.266159 13 6 0 -0.779402 -0.771492 1.477200 14 1 0 -1.303987 -1.134013 2.386974 15 1 0 0.263016 -1.148407 1.564870 16 6 0 -0.779328 0.771213 1.477344 17 1 0 -1.303884 1.133614 2.387183 18 1 0 0.263120 1.148016 1.565087 19 8 0 1.746856 -1.165755 -0.189521 20 8 0 1.746643 1.165880 -0.189863 21 6 0 2.395230 0.000206 0.396109 22 1 0 2.205207 0.000348 1.476028 23 1 0 3.450463 0.000260 0.090785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.837685 0.000000 3 C 3.444926 2.837562 0.000000 4 C 1.344857 3.445148 2.837582 0.000000 5 H 1.068015 2.718635 3.952074 2.245282 0.000000 6 H 2.245282 3.952487 2.718433 1.068014 2.900409 7 C 2.993980 1.342799 2.439198 3.306131 2.774969 8 H 3.513747 2.130626 3.388655 3.954652 2.986638 9 C 3.305844 2.439198 1.342799 2.994104 3.455100 10 H 3.954268 3.388654 2.130627 3.513894 4.001904 11 H 4.147923 3.924887 1.089182 3.235263 4.763789 12 H 3.235470 1.089183 3.924887 4.148194 2.857296 13 C 3.457221 2.574293 1.499821 3.142791 4.077244 14 H 4.563689 3.307682 2.122786 4.216245 5.152118 15 H 3.357688 3.326109 2.132317 2.860898 4.200515 16 C 3.142967 1.499820 2.574292 3.457230 3.485776 17 H 4.216454 2.122784 3.307678 4.563685 4.468672 18 H 2.861226 2.132312 3.326110 3.357678 3.314450 19 O 2.261804 4.116906 3.214612 1.407141 3.323360 20 O 1.407138 3.214346 4.116934 2.261804 2.069304 21 C 2.288702 4.073818 4.074097 2.288702 3.259688 22 H 3.047199 4.072213 4.072654 3.047203 3.958084 23 H 2.943685 5.078601 5.078868 2.943684 3.840378 6 7 8 9 10 6 H 0.000000 7 C 3.455689 0.000000 8 H 4.002708 1.087091 0.000000 9 C 2.775287 1.461317 2.181183 0.000000 10 H 2.987056 2.181182 2.446964 1.087091 0.000000 11 H 2.856816 3.443730 4.301394 2.130005 2.498152 12 H 4.764297 2.130005 2.498152 3.443730 4.301392 13 C 3.485452 2.919225 4.004330 2.503497 3.501387 14 H 4.468269 3.661599 4.716606 3.177041 4.086270 15 H 3.313865 3.734266 4.799196 3.254065 4.172889 16 C 4.077259 2.503496 3.501386 2.919224 4.004328 17 H 5.152109 3.177035 4.086262 3.661596 4.716605 18 H 4.200486 3.254064 4.172889 3.734265 4.799194 19 O 2.069305 4.283502 5.105305 3.865437 4.512145 20 O 3.323358 3.865088 4.511677 4.283297 5.105036 21 C 3.259687 4.642637 5.453925 4.642759 5.454095 22 H 3.958091 4.833944 5.757390 4.834133 5.757652 23 H 3.840370 5.614189 6.346483 5.614309 6.346656 11 12 13 14 15 11 H 0.000000 12 H 5.010788 0.000000 13 C 2.190951 3.539835 0.000000 14 H 2.526390 4.212515 1.110991 0.000000 15 H 2.476406 4.199932 1.111929 1.769622 0.000000 16 C 3.539834 2.190951 1.542704 2.175449 2.186111 17 H 4.212509 2.526396 2.175449 2.267627 2.887732 18 H 4.199937 2.476396 2.186111 2.887729 2.296423 19 O 3.405185 4.824606 3.052111 3.993367 2.297818 20 O 4.824717 3.404817 3.593523 4.608247 3.261313 21 C 4.508360 4.507905 3.441302 4.351345 2.689173 22 H 4.515139 4.514428 3.082796 3.798822 2.258238 23 H 5.418288 5.417836 4.517687 5.400357 3.694885 16 17 18 19 20 16 C 0.000000 17 H 1.110991 0.000000 18 H 1.111925 1.769619 0.000000 19 O 3.593311 4.607984 3.260929 0.000000 20 O 3.052191 3.993485 2.298045 2.331634 0.000000 21 C 3.441125 4.351142 2.688842 1.456989 1.456991 22 H 3.082480 3.798449 2.257604 2.084212 2.084211 23 H 4.517526 5.400162 3.694600 2.083372 2.083371 21 22 23 21 C 0.000000 22 H 1.096510 0.000000 23 H 1.098517 1.862676 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): 1.7803879 0.9724378 0.9262393 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 374.8284878827 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\EXO\TS_IRC_PM6.chk" B after Tr= -0.000296 0.000000 0.000201 Rot= 1.000000 0.000000 0.000009 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911065. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.509002802605E-01 A.U. after 10 cycles NFock= 9 Conv=0.75D-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 0.004006791 -0.000008763 -0.002372453 2 6 -0.004557250 0.000169010 0.002340889 3 6 -0.004557649 -0.000169110 0.002341350 4 6 0.004006473 0.000008982 -0.002372389 5 1 0.000334861 -0.000001182 -0.000200789 6 1 0.000334766 0.000001217 -0.000200750 7 6 -0.001043197 0.000044114 0.000264355 8 1 -0.000024830 -0.000002837 -0.000018095 9 6 -0.001043808 -0.000044293 0.000264896 10 1 -0.000024961 0.000002805 -0.000017995 11 1 -0.000674916 0.000005161 0.000372807 12 1 -0.000674867 -0.000005167 0.000372748 13 6 -0.002055884 -0.000015469 0.000910494 14 1 0.000098432 -0.000008203 0.000186633 15 1 -0.000159299 0.000034084 -0.000219334 16 6 -0.002056217 0.000015554 0.000910536 17 1 0.000098321 0.000008149 0.000186617 18 1 -0.000159332 -0.000033988 -0.000219264 19 8 0.003318896 0.000032298 -0.001435931 20 8 0.003318891 -0.000032335 -0.001435332 21 6 0.001412604 -0.000000014 0.000177087 22 1 -0.000056321 -0.000000038 -0.000024944 23 1 0.000158496 0.000000027 0.000188863 ------------------------------------------------------------------- Cartesian Forces: Max 0.004557649 RMS 0.001415941 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000158 at pt 34 Maximum DWI gradient std dev = 0.004267348 at pt 71 Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 5.15331 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.897833 0.672229 -1.194327 2 6 0 -1.436492 1.419245 0.294377 3 6 0 -1.436632 -1.419240 0.294115 4 6 0 0.897960 -0.672548 -1.194138 5 1 0 0.410018 1.449827 -1.740252 6 1 0 0.410301 -1.450394 -1.739849 7 6 0 -2.067229 0.730836 -0.670414 8 1 0 -2.572617 1.223641 -1.497182 9 6 0 -2.067298 -0.730590 -0.670550 10 1 0 -2.572728 -1.223192 -1.497414 11 1 0 -1.375544 -2.506615 0.279519 12 1 0 -1.375285 2.506616 0.279975 13 6 0 -0.786227 -0.771477 1.480124 14 1 0 -1.301360 -1.134609 2.394796 15 1 0 0.257663 -1.147404 1.557051 16 6 0 -0.786154 0.771198 1.480268 17 1 0 -1.301261 1.134207 2.395004 18 1 0 0.257765 1.147016 1.557272 19 8 0 1.755125 -1.165706 -0.193125 20 8 0 1.754913 1.165831 -0.193465 21 6 0 2.399886 0.000206 0.396645 22 1 0 2.202894 0.000347 1.475349 23 1 0 3.457048 0.000261 0.098110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.867638 0.000000 3 C 3.469788 2.838485 0.000000 4 C 1.344777 3.470006 2.867537 0.000000 5 H 1.068015 2.747773 3.972445 2.245174 0.000000 6 H 2.245174 3.972851 2.747571 1.068014 2.900221 7 C 3.011563 1.342594 2.439425 3.322065 2.792537 8 H 3.527009 2.130428 3.388809 3.966392 3.001059 9 C 3.321783 2.439425 1.342594 3.011689 3.469233 10 H 3.966015 3.388808 2.130429 3.527160 4.012577 11 H 4.176782 3.926361 1.089187 3.271740 4.787603 12 H 3.271942 1.089187 3.926361 4.177049 2.895760 13 C 3.474627 2.574511 1.499747 3.161954 4.090968 14 H 4.580711 3.309410 2.124188 4.234496 5.167858 15 H 3.360202 3.324484 2.130619 2.864352 4.200123 16 C 3.162130 1.499747 2.574509 3.474635 3.501873 17 H 4.234706 2.124187 3.309404 4.580707 4.486473 18 H 2.864682 2.130615 3.324487 3.360197 3.314897 19 O 2.261716 4.135946 3.238672 1.407112 3.323241 20 O 1.407109 3.238406 4.135975 2.261715 2.069287 21 C 2.288880 4.091690 4.091970 2.288880 3.259955 22 H 3.046601 4.080820 4.081261 3.046605 3.956702 23 H 2.944744 5.098899 5.099167 2.944743 3.842553 6 7 8 9 10 6 H 0.000000 7 C 3.469814 0.000000 8 H 4.013371 1.087115 0.000000 9 C 2.792851 1.461425 2.181212 0.000000 10 H 3.001476 2.181211 2.446833 1.087115 0.000000 11 H 2.895288 3.444109 4.301681 2.129652 2.497582 12 H 4.788103 2.129653 2.497582 3.444108 4.301680 13 C 3.501548 2.919371 4.004502 2.503641 3.501624 14 H 4.486067 3.669053 4.724927 3.185317 4.095550 15 H 3.314310 3.727534 4.791730 3.246751 4.164927 16 C 4.090982 2.503640 3.501622 2.919369 4.004501 17 H 5.167845 3.185311 4.095541 3.669047 4.724921 18 H 4.200097 3.246750 4.164928 3.727535 4.791731 19 O 2.069289 4.293608 5.112621 3.876620 4.520486 20 O 3.323239 3.876270 4.520015 4.293404 5.112357 21 C 3.259953 4.650543 5.459776 4.650667 5.459950 22 H 3.956708 4.834445 5.756552 4.834635 5.756816 23 H 3.842546 5.625123 6.355979 5.625245 6.356157 11 12 13 14 15 11 H 0.000000 12 H 5.013231 0.000000 13 C 2.190765 3.540232 0.000000 14 H 2.522361 4.211467 1.110789 0.000000 15 H 2.479296 4.201108 1.112180 1.769897 0.000000 16 C 3.540231 2.190765 1.542675 2.175753 2.185517 17 H 4.211458 2.522367 2.175752 2.268816 2.887587 18 H 4.201115 2.479285 2.185517 2.887582 2.294420 19 O 3.438389 4.848632 3.068167 4.005047 2.303442 20 O 4.848745 3.438021 3.607139 4.618649 3.264524 21 C 4.533403 4.532948 3.452642 4.356563 2.693078 22 H 4.529909 4.529202 3.087163 3.796485 2.260072 23 H 5.447135 5.446681 4.528899 5.404178 3.698879 16 17 18 19 20 16 C 0.000000 17 H 1.110789 0.000000 18 H 1.112176 1.769893 0.000000 19 O 3.606930 4.618388 3.264147 0.000000 20 O 3.068247 4.005168 2.303668 2.331536 0.000000 21 C 3.452466 4.356362 2.692752 1.457016 1.457017 22 H 3.086850 3.796117 2.259444 2.084222 2.084221 23 H 4.528739 5.403986 3.698596 2.083467 2.083467 21 22 23 21 C 0.000000 22 H 1.096544 0.000000 23 H 1.098505 1.862711 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7764454 0.9642929 0.9197754 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 374.3056732218 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\EXO\TS_IRC_PM6.chk" B after Tr= -0.000326 0.000000 0.000208 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=911065. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.517644416134E-01 A.U. after 10 cycles NFock= 9 Conv=0.76D-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 0.003531418 -0.000006150 -0.002003532 2 6 -0.003989509 0.000113352 0.002001494 3 6 -0.003989817 -0.000113432 0.002001908 4 6 0.003531154 0.000006374 -0.002003512 5 1 0.000299570 -0.000001119 -0.000173962 6 1 0.000299495 0.000001152 -0.000173940 7 6 -0.001066229 0.000036353 0.000300413 8 1 -0.000036217 -0.000002211 -0.000008352 9 6 -0.001066740 -0.000036536 0.000300870 10 1 -0.000036329 0.000002181 -0.000008267 11 1 -0.000577125 0.000012412 0.000313041 12 1 -0.000577084 -0.000012416 0.000312983 13 6 -0.001956172 -0.000014000 0.000837058 14 1 0.000058900 -0.000007183 0.000156469 15 1 -0.000156854 0.000029825 -0.000173580 16 6 -0.001956540 0.000014097 0.000837132 17 1 0.000058786 0.000007136 0.000156459 18 1 -0.000156887 -0.000029732 -0.000173505 19 8 0.003179293 0.000018192 -0.001393237 20 8 0.003179357 -0.000018251 -0.001392737 21 6 0.001335358 -0.000000028 0.000138020 22 1 -0.000054614 -0.000000036 -0.000029613 23 1 0.000146785 0.000000022 0.000178388 ------------------------------------------------------------------- Cartesian Forces: Max 0.003989817 RMS 0.001271691 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000144 at pt 34 Maximum DWI gradient std dev = 0.004234168 at pt 71 Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 5.41098 # 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 0.910458 0.672196 -1.201355 2 6 0 -1.450647 1.419588 0.301473 3 6 0 -1.450789 -1.419583 0.301213 4 6 0 0.910584 -0.672515 -1.201166 5 1 0 0.422678 1.449733 -1.747407 6 1 0 0.422957 -1.450298 -1.747002 7 6 0 -2.071400 0.730878 -0.669318 8 1 0 -2.574602 1.223585 -1.497505 9 6 0 -2.071471 -0.730633 -0.669453 10 1 0 -2.574718 -1.223138 -1.497733 11 1 0 -1.399529 -2.507527 0.292488 12 1 0 -1.399268 2.507528 0.292942 13 6 0 -0.793494 -0.771465 1.483134 14 1 0 -1.299965 -1.135183 2.402172 15 1 0 0.251674 -1.146417 1.550172 16 6 0 -0.793423 0.771187 1.483278 17 1 0 -1.299871 1.134779 2.402378 18 1 0 0.251773 1.146034 1.550396 19 8 0 1.763989 -1.165685 -0.197022 20 8 0 1.763777 1.165810 -0.197360 21 6 0 2.404832 0.000206 0.397104 22 1 0 2.200422 0.000345 1.474470 23 1 0 3.463992 0.000262 0.105807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.896879 0.000000 3 C 3.494100 2.839171 0.000000 4 C 1.344711 3.494315 2.896780 0.000000 5 H 1.068019 2.776358 3.992455 2.245076 0.000000 6 H 2.245076 3.992855 2.776158 1.068018 2.900031 7 C 3.029519 1.342420 2.439584 3.338353 2.810596 8 H 3.540816 2.130261 3.388906 3.978635 3.016170 9 C 3.338075 2.439584 1.342420 3.029645 3.483785 10 H 3.978264 3.388905 2.130262 3.540970 4.023799 11 H 4.204551 3.927458 1.089186 3.306795 4.810563 12 H 3.306993 1.089186 3.927458 4.204813 2.932821 13 C 3.492004 2.574663 1.499677 3.181060 4.104776 14 H 4.597607 3.310966 2.125478 4.252603 5.183463 15 H 3.363369 3.322880 2.129060 2.868555 4.200388 16 C 3.181236 1.499677 2.574661 3.492013 3.518046 17 H 4.252815 2.125477 3.310957 4.597603 4.504119 18 H 2.868888 2.129055 3.322885 3.363368 3.316164 19 O 2.261638 4.155240 3.263050 1.407061 3.323133 20 O 1.407058 3.262784 4.155269 2.261637 2.069252 21 C 2.289060 4.109564 4.109843 2.289061 3.260213 22 H 3.045559 4.089068 4.089507 3.045563 3.954945 23 H 2.946303 5.119223 5.119493 2.946302 3.845121 6 7 8 9 10 6 H 0.000000 7 C 3.484358 0.000000 8 H 4.024582 1.087137 0.000000 9 C 2.810908 1.461511 2.181233 0.000000 10 H 3.016587 2.181233 2.446723 1.087137 0.000000 11 H 2.932356 3.444379 4.301869 2.129364 2.497122 12 H 4.811057 2.129364 2.497122 3.444379 4.301868 13 C 3.517719 2.919440 4.004595 2.503702 3.501762 14 H 4.503710 3.675778 4.732437 3.192767 4.103899 15 H 3.315575 3.721162 4.784671 3.239847 4.157415 16 C 4.104788 2.503701 3.501761 2.919438 4.004593 17 H 5.183447 3.192759 4.103890 3.675769 4.732428 18 H 4.200366 3.239848 4.157416 3.721165 4.784675 19 O 2.069253 4.304674 5.120863 3.888857 4.529848 20 O 3.323132 3.888508 4.529376 4.304473 5.120603 21 C 3.260212 4.659162 5.466348 4.659288 5.466525 22 H 3.954950 4.835077 5.755850 4.835267 5.756115 23 H 3.845115 5.636948 6.366454 5.637072 6.366636 11 12 13 14 15 11 H 0.000000 12 H 5.015056 0.000000 13 C 2.190623 3.540525 0.000000 14 H 2.518731 4.210470 1.110601 0.000000 15 H 2.482107 4.202089 1.112411 1.770201 0.000000 16 C 3.540524 2.190623 1.542652 2.176050 2.184927 17 H 4.210459 2.518738 2.176050 2.269962 2.887456 18 H 4.202099 2.482095 2.184927 2.887449 2.292451 19 O 3.471024 4.872243 3.085296 4.018028 2.310877 20 O 4.872357 3.470657 3.621702 4.630189 3.269055 21 C 4.557723 4.557269 3.464712 4.362904 2.698222 22 H 4.543804 4.543099 3.091811 3.795098 2.262392 23 H 5.475188 5.474733 4.540790 5.409049 3.704058 16 17 18 19 20 16 C 0.000000 17 H 1.110601 0.000000 18 H 1.112407 1.770198 0.000000 19 O 3.621496 4.629930 3.268686 0.000000 20 O 3.085376 4.018152 2.311103 2.331494 0.000000 21 C 3.464538 4.362707 2.697900 1.457041 1.457042 22 H 3.091502 3.794734 2.261769 2.084223 2.084222 23 H 4.540631 5.408859 3.703779 2.083542 2.083541 21 22 23 21 C 0.000000 22 H 1.096586 0.000000 23 H 1.098486 1.862752 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7728069 0.9560231 0.9131178 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 373.7766520451 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\EXO\TS_IRC_PM6.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=911065. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.525334113199E-01 A.U. after 10 cycles NFock= 9 Conv=0.66D-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 0.003107292 -0.000004254 -0.001683356 2 6 -0.003473862 0.000074111 0.001695784 3 6 -0.003474104 -0.000074176 0.001696160 4 6 0.003107081 0.000004479 -0.001683375 5 1 0.000266135 -0.000000998 -0.000148812 6 1 0.000266076 0.000001031 -0.000148803 7 6 -0.001087290 0.000029441 0.000328350 8 1 -0.000046947 -0.000001776 0.000000063 9 6 -0.001087713 -0.000029624 0.000328736 10 1 -0.000047042 0.000001747 0.000000136 11 1 -0.000488532 0.000015834 0.000259351 12 1 -0.000488495 -0.000015835 0.000259295 13 6 -0.001845840 -0.000012401 0.000761562 14 1 0.000025692 -0.000006209 0.000130521 15 1 -0.000151527 0.000025755 -0.000133734 16 6 -0.001846227 0.000012507 0.000761660 17 1 0.000025573 0.000006167 0.000130514 18 1 -0.000151563 -0.000025668 -0.000133655 19 8 0.003021669 0.000008065 -0.001327982 20 8 0.003021792 -0.000008137 -0.001327567 21 6 0.001262964 -0.000000044 0.000102662 22 1 -0.000050176 -0.000000035 -0.000033461 23 1 0.000135044 0.000000018 0.000165949 ------------------------------------------------------------------- Cartesian Forces: Max 0.003474104 RMS 0.001140813 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000131 at pt 34 Maximum DWI gradient std dev = 0.004112934 at pt 71 Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 5.66865 # 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 0.922950 0.672169 -1.207980 2 6 0 -1.464480 1.419837 0.308209 3 6 0 -1.464622 -1.419832 0.307950 4 6 0 0.923075 -0.672487 -1.207791 5 1 0 0.435288 1.449640 -1.754243 6 1 0 0.435565 -1.450204 -1.753839 7 6 0 -2.076163 0.730911 -0.667968 8 1 0 -2.577351 1.223537 -1.497450 9 6 0 -2.076235 -0.730667 -0.668102 10 1 0 -2.577471 -1.223090 -1.497674 11 1 0 -1.422277 -2.508183 0.304512 12 1 0 -1.422014 2.508184 0.304963 13 6 0 -0.801174 -0.771456 1.486202 14 1 0 -1.299831 -1.135725 2.409079 15 1 0 0.245092 -1.145455 1.544274 16 6 0 -0.801105 0.771178 1.486346 17 1 0 -1.299742 1.135319 2.409285 18 1 0 0.245190 1.145075 1.544503 19 8 0 1.773425 -1.165688 -0.201170 20 8 0 1.773214 1.165813 -0.201507 21 6 0 2.410096 0.000206 0.397473 22 1 0 2.197915 0.000344 1.473385 23 1 0 3.471288 0.000262 0.113774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.925348 0.000000 3 C 3.517814 2.839669 0.000000 4 C 1.344657 3.518025 2.925252 0.000000 5 H 1.068026 2.804232 4.012004 2.244988 0.000000 6 H 2.244989 4.012399 2.804034 1.068025 2.899844 7 C 3.047908 1.342273 2.439692 3.355050 2.829125 8 H 3.555264 2.130121 3.388957 3.991465 3.032006 9 C 3.354777 2.439691 1.342273 3.048034 3.498742 10 H 3.991100 3.388957 2.130122 3.555421 4.035596 11 H 4.231118 3.928248 1.089179 3.340287 4.832534 12 H 3.340479 1.089180 3.928248 4.231375 2.968234 13 C 3.509313 2.574764 1.499611 3.200068 4.118567 14 H 4.614364 3.312350 2.126645 4.270556 5.198846 15 H 3.367217 3.321328 2.127653 2.873539 4.201299 16 C 3.200244 1.499611 2.574762 3.509323 3.534176 17 H 4.270770 2.126643 3.312339 4.614361 4.521515 18 H 2.873876 2.127648 3.321336 3.367222 3.318226 19 O 2.261569 4.174738 3.287666 1.406993 3.323040 20 O 1.406990 3.287400 4.174768 2.261568 2.069201 21 C 2.289240 4.127428 4.127707 2.289241 3.260462 22 H 3.044110 4.097040 4.097478 3.044113 3.952835 23 H 2.948307 5.139533 5.139804 2.948307 3.848049 6 7 8 9 10 6 H 0.000000 7 C 3.499308 0.000000 8 H 4.036370 1.087156 0.000000 9 C 2.829434 1.461578 2.181249 0.000000 10 H 3.032423 2.181248 2.446627 1.087156 0.000000 11 H 2.967777 3.444563 4.301975 2.129132 2.496760 12 H 4.833021 2.129132 2.496760 3.444563 4.301975 13 C 3.533849 2.919444 4.004619 2.503691 3.501817 14 H 4.521104 3.681745 4.739107 3.199362 4.111292 15 H 3.317635 3.715238 4.778116 3.233453 4.150463 16 C 4.118579 2.503690 3.501816 2.919442 4.004617 17 H 5.198829 3.199354 4.111282 3.681732 4.739094 18 H 4.201282 3.233456 4.150465 3.715244 4.778123 19 O 2.069202 4.316748 5.130106 3.902199 4.540321 20 O 3.323038 3.901849 4.539847 4.316550 5.129851 21 C 3.260461 4.668577 5.473746 4.668704 5.473926 22 H 3.952840 4.835997 5.755452 4.836187 5.755719 23 H 3.848044 5.649706 6.377967 5.649832 6.378153 11 12 13 14 15 11 H 0.000000 12 H 5.016366 0.000000 13 C 2.190521 3.540735 0.000000 14 H 2.515519 4.209549 1.110429 0.000000 15 H 2.484785 4.202882 1.112619 1.770528 0.000000 16 C 3.540734 2.190521 1.542634 2.176337 2.184346 17 H 4.209535 2.515528 2.176337 2.271044 2.887332 18 H 4.202894 2.484772 2.184346 2.887322 2.290530 19 O 3.502930 4.895338 3.103419 4.032270 2.320083 20 O 4.895453 3.502564 3.637148 4.642827 3.274884 21 C 4.581237 4.580784 3.477506 4.370406 2.704613 22 H 4.556837 4.556135 3.096834 3.794786 2.265259 23 H 5.502332 5.501875 4.553355 5.415022 3.710436 16 17 18 19 20 16 C 0.000000 17 H 1.110429 0.000000 18 H 1.112616 1.770525 0.000000 19 O 3.636945 4.642571 3.274524 0.000000 20 O 3.103499 4.032397 2.320310 2.331501 0.000000 21 C 3.477334 4.370214 2.704297 1.457063 1.457064 22 H 3.096527 3.794428 2.264643 2.084216 2.084216 23 H 4.553198 5.414836 3.710161 2.083595 2.083594 21 22 23 21 C 0.000000 22 H 1.096634 0.000000 23 H 1.098460 1.862799 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7694811 0.9476435 0.9062720 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 373.2418807651 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\EXO\TS_IRC_PM6.chk" B after Tr= -0.000384 0.000000 0.000224 Rot= 1.000000 0.000000 0.000030 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911065. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.532168125158E-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 0.002729834 -0.000002863 -0.001406139 2 6 -0.003009728 0.000047263 0.001423370 3 6 -0.003009918 -0.000047318 0.001423711 4 6 0.002729667 0.000003086 -0.001406190 5 1 0.000234997 -0.000000847 -0.000125712 6 1 0.000234952 0.000000879 -0.000125711 7 6 -0.001103764 0.000023154 0.000347309 8 1 -0.000056769 -0.000001449 0.000007147 9 6 -0.001104112 -0.000023336 0.000347640 10 1 -0.000056851 0.000001421 0.000007209 11 1 -0.000409490 0.000016392 0.000211928 12 1 -0.000409458 -0.000016390 0.000211874 13 6 -0.001726122 -0.000010665 0.000684688 14 1 -0.000001185 -0.000005299 0.000108316 15 1 -0.000143884 0.000021885 -0.000099887 16 6 -0.001726526 0.000010775 0.000684802 17 1 -0.000001306 0.000005260 0.000108313 18 1 -0.000143920 -0.000021801 -0.000099804 19 8 0.002848922 0.000001378 -0.001244508 20 8 0.002849093 -0.000001454 -0.001244163 21 6 0.001195398 -0.000000056 0.000070396 22 1 -0.000043400 -0.000000033 -0.000036386 23 1 0.000123571 0.000000014 0.000151799 ------------------------------------------------------------------- Cartesian Forces: Max 0.003009918 RMS 0.001022057 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000119 at pt 45 Maximum DWI gradient std dev = 0.003916201 at pt 47 Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 5.92631 # 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 0.935304 0.672148 -1.214192 2 6 0 -1.477951 1.420013 0.314545 3 6 0 -1.478094 -1.420009 0.314288 4 6 0 0.935429 -0.672465 -1.214004 5 1 0 0.447792 1.449553 -1.760699 6 1 0 0.448066 -1.450114 -1.760295 7 6 0 -2.081577 0.730937 -0.666358 8 1 0 -2.580964 1.223493 -1.496989 9 6 0 -2.081651 -0.730693 -0.666490 10 1 0 -2.581088 -1.223048 -1.497210 11 1 0 -1.443671 -2.508633 0.315513 12 1 0 -1.443407 2.508634 0.315962 13 6 0 -0.809225 -0.771450 1.489293 14 1 0 -1.300944 -1.136226 2.415501 15 1 0 0.237980 -1.144525 1.539369 16 6 0 -0.809158 0.771173 1.489437 17 1 0 -1.300863 1.135818 2.415706 18 1 0 0.238074 1.144149 1.539602 19 8 0 1.783402 -1.165711 -0.205517 20 8 0 1.783191 1.165836 -0.205853 21 6 0 2.415708 0.000206 0.397739 22 1 0 2.195523 0.000342 1.472094 23 1 0 3.478931 0.000263 0.121882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.952988 0.000000 3 C 3.540884 2.840022 0.000000 4 C 1.344612 3.541091 2.952895 0.000000 5 H 1.068034 2.831253 4.031003 2.244910 0.000000 6 H 2.244911 4.031393 2.831059 1.068033 2.899667 7 C 3.066782 1.342148 2.439759 3.372206 2.848104 8 H 3.570448 2.130003 3.388974 4.004966 3.048607 9 C 3.371937 2.439758 1.342148 3.066909 3.514092 10 H 4.004608 3.388973 2.130004 3.570608 4.048004 11 H 4.256394 3.928796 1.089169 3.372099 4.853403 12 H 3.372287 1.089169 3.928796 4.256646 3.001800 13 C 3.526498 2.574827 1.499550 3.218917 4.132238 14 H 4.630950 3.313565 2.127678 4.288327 5.213922 15 H 3.371744 3.319859 2.126411 2.879294 4.202821 16 C 3.219094 1.499550 2.574826 3.526509 3.550142 17 H 4.288543 2.127677 3.313551 4.630948 4.538567 18 H 2.879635 2.126407 3.319870 3.371756 3.321030 19 O 2.261508 4.194384 3.312434 1.406910 3.322958 20 O 1.406907 3.312169 4.194415 2.261508 2.069138 21 C 2.289415 4.145281 4.145560 2.289416 3.260699 22 H 3.042303 4.104850 4.105286 3.042306 3.950409 23 H 2.950689 5.159795 5.160067 2.950688 3.851281 6 7 8 9 10 6 H 0.000000 7 C 3.514651 0.000000 8 H 4.048769 1.087174 0.000000 9 C 2.848411 1.461630 2.181258 0.000000 10 H 3.049025 2.181257 2.446541 1.087174 0.000000 11 H 3.001352 3.444678 4.302018 2.128948 2.496480 12 H 4.853885 2.128948 2.496480 3.444678 4.302018 13 C 3.549815 2.919396 4.004589 2.503623 3.501805 14 H 4.538154 3.686942 4.744924 3.205095 4.117720 15 H 3.320437 3.709842 4.772151 3.227655 4.144168 16 C 4.132250 2.503622 3.501804 2.919394 4.004587 17 H 5.213903 3.205084 4.117710 3.686927 4.744907 18 H 4.202811 3.227659 4.144171 3.709852 4.772162 19 O 2.069140 4.329862 5.140417 3.916678 4.551981 20 O 3.322956 3.916329 4.551506 4.329666 5.140166 21 C 3.260698 4.678872 5.482076 4.678999 5.482258 22 H 3.950413 4.837388 5.755552 4.837579 5.755820 23 H 3.851276 5.663432 6.390568 5.663559 6.390758 11 12 13 14 15 11 H 0.000000 12 H 5.017267 0.000000 13 C 2.190453 3.540881 0.000000 14 H 2.512732 4.208725 1.110276 0.000000 15 H 2.487280 4.203493 1.112804 1.770866 0.000000 16 C 3.540880 2.190454 1.542622 2.176607 2.183779 17 H 4.208709 2.512742 2.176607 2.272044 2.887207 18 H 4.203508 2.487266 2.183778 2.887195 2.288674 19 O 3.533965 4.917829 3.122425 4.047691 2.330966 20 O 4.917945 3.533600 3.653384 4.656488 3.281957 21 C 4.603894 4.603441 3.491008 4.379081 2.712237 22 H 4.569066 4.568367 3.102333 3.795667 2.268749 23 H 5.528478 5.528020 4.566579 5.422131 3.718007 16 17 18 19 20 16 C 0.000000 17 H 1.110276 0.000000 18 H 1.112800 1.770863 0.000000 19 O 3.653185 4.656236 3.281605 0.000000 20 O 3.122506 4.047822 2.331195 2.331547 0.000000 21 C 3.490839 4.378893 2.711927 1.457083 1.457084 22 H 3.102030 3.795316 2.268140 2.084203 2.084202 23 H 4.566423 5.421950 3.717736 2.083629 2.083628 21 22 23 21 C 0.000000 22 H 1.096686 0.000000 23 H 1.098426 1.862850 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7664785 0.9391727 0.8992481 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 372.7021262327 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\EXO\TS_IRC_PM6.chk" B after Tr= -0.000410 0.000000 0.000229 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=911065. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.538235353414E-01 A.U. after 10 cycles NFock= 9 Conv=0.59D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.19D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.12D-04 Max=6.00D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.74D-05 Max=1.18D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.16D-05 Max=1.24D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.99D-06 Max=2.49D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.80D-07 Max=5.05D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=9.62D-08 Max=8.95D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.75D-08 Max=1.58D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.67D-09 Max=2.83D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002394559 -0.000001836 -0.001166589 2 6 -0.002596251 0.000029577 0.001183512 3 6 -0.002596401 -0.000029623 0.001183825 4 6 0.002394414 0.000002055 -0.001166651 5 1 0.000206396 -0.000000685 -0.000104845 6 1 0.000206361 0.000000717 -0.000104852 7 6 -0.001113180 0.000017465 0.000357130 8 1 -0.000065423 -0.000001176 0.000012918 9 6 -0.001113473 -0.000017642 0.000357415 10 1 -0.000065492 0.000001150 0.000012971 11 1 -0.000340137 0.000015016 0.000170795 12 1 -0.000340109 -0.000015013 0.000170745 13 6 -0.001598869 -0.000008859 0.000607121 14 1 -0.000021886 -0.000004450 0.000089384 15 1 -0.000134515 0.000018263 -0.000071994 16 6 -0.001599281 0.000008971 0.000607250 17 1 -0.000022009 0.000004415 0.000089384 18 1 -0.000134550 -0.000018184 -0.000071907 19 8 0.002664571 -0.000002527 -0.001147336 20 8 0.002664773 0.000002449 -0.001147043 21 6 0.001132586 -0.000000062 0.000040773 22 1 -0.000034758 -0.000000031 -0.000038279 23 1 0.000112672 0.000000009 0.000136273 ------------------------------------------------------------------- Cartesian Forces: Max 0.002664773 RMS 0.000914324 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000109 at pt 45 Maximum DWI gradient std dev = 0.003669866 at pt 47 Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 6.18397 # 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 0.947514 0.672130 -1.219979 2 6 0 -1.491030 1.420135 0.320451 3 6 0 -1.491174 -1.420131 0.320195 4 6 0 0.947637 -0.672446 -1.219791 5 1 0 0.460139 1.449471 -1.766719 6 1 0 0.460411 -1.450030 -1.766315 7 6 0 -2.087691 0.730956 -0.664488 8 1 0 -2.585533 1.223453 -1.496104 9 6 0 -2.087767 -0.730714 -0.664619 10 1 0 -2.585662 -1.223009 -1.496321 11 1 0 -1.463641 -2.508927 0.325447 12 1 0 -1.463375 2.508927 0.325892 13 6 0 -0.817589 -0.771447 1.492362 14 1 0 -1.303250 -1.136680 2.421425 15 1 0 0.230411 -1.143636 1.535422 16 6 0 -0.817525 0.771170 1.492508 17 1 0 -1.303175 1.136269 2.421629 18 1 0 0.230502 1.143265 1.535661 19 8 0 1.793875 -1.165749 -0.210003 20 8 0 1.793665 1.165873 -0.210338 21 6 0 2.421704 0.000205 0.397881 22 1 0 2.193420 0.000340 1.470600 23 1 0 3.486919 0.000264 0.129980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.979754 0.000000 3 C 3.563270 2.840266 0.000000 4 C 1.344576 3.563473 2.979663 0.000000 5 H 1.068044 2.857306 4.049376 2.244842 0.000000 6 H 2.244842 4.049761 2.857115 1.068042 2.899501 7 C 3.086179 1.342042 2.439797 3.389855 2.867510 8 H 3.586449 2.129904 3.388967 4.019213 3.066012 9 C 3.389590 2.439796 1.342042 3.086307 3.529823 10 H 4.018861 3.388966 2.129904 3.586613 4.061054 11 H 4.280319 3.929161 1.089157 3.402159 4.873089 12 H 3.402341 1.089157 3.929161 4.280567 3.033377 13 C 3.543486 2.574865 1.499494 3.237530 4.145681 14 H 4.647316 3.314612 2.128574 4.305863 5.228600 15 H 3.376903 3.318499 2.125343 2.885763 4.204891 16 C 3.237708 1.499494 2.574863 3.543499 3.565820 17 H 4.306081 2.128572 3.314596 4.647316 4.555176 18 H 2.886108 2.125339 3.318513 3.376922 3.324485 19 O 2.261455 4.214117 3.337270 1.406818 3.322888 20 O 1.406815 3.337006 4.214149 2.261454 2.069067 21 C 2.289583 4.163135 4.163413 2.289584 3.260921 22 H 3.040197 4.112643 4.113077 3.040200 3.947718 23 H 2.953367 5.179990 5.180263 2.953366 3.854746 6 7 8 9 10 6 H 0.000000 7 C 3.530375 0.000000 8 H 4.061810 1.087191 0.000000 9 C 2.867815 1.461670 2.181262 0.000000 10 H 3.066431 2.181261 2.446462 1.087191 0.000000 11 H 3.032937 3.444743 4.302016 2.128804 2.496268 12 H 4.873564 2.128804 2.496268 3.444742 4.302016 13 C 3.565493 2.919311 4.004520 2.503513 3.501745 14 H 4.554762 3.691378 4.749896 3.209975 4.123199 15 H 3.323890 3.705037 4.766844 3.222520 4.138603 16 C 4.145694 2.503512 3.501744 2.919309 4.004518 17 H 5.228580 3.209963 4.123187 3.691359 4.749874 18 H 4.204888 3.222526 4.138608 3.705050 4.766860 19 O 2.069069 4.344031 5.151849 3.932311 4.564892 20 O 3.322887 3.931963 4.564415 4.343837 5.151603 21 C 3.260920 4.690125 5.491442 4.690254 5.491628 22 H 3.947722 4.839454 5.756364 4.839644 5.756633 23 H 3.854742 5.678149 6.404297 5.678278 6.404490 11 12 13 14 15 11 H 0.000000 12 H 5.017854 0.000000 13 C 2.190414 3.540981 0.000000 14 H 2.510361 4.208010 1.110143 0.000000 15 H 2.489553 4.203938 1.112962 1.771205 0.000000 16 C 3.540979 2.190414 1.542617 2.176857 2.183230 17 H 4.207990 2.510372 2.176857 2.272949 2.887078 18 H 4.203956 2.489537 2.183230 2.887061 2.286902 19 O 3.564021 4.939646 3.142176 4.064165 2.343377 20 O 4.939763 3.563657 3.670292 4.671061 3.290178 21 C 4.625679 4.625226 3.505191 4.388909 2.721055 22 H 4.580600 4.579903 3.108425 3.797839 2.272947 23 H 5.553584 5.553124 4.580439 5.430385 3.726744 16 17 18 19 20 16 C 0.000000 17 H 1.110144 0.000000 18 H 1.112959 1.771202 0.000000 19 O 3.670096 4.670813 3.289836 0.000000 20 O 3.142258 4.064302 2.343609 2.331621 0.000000 21 C 3.505025 4.388727 2.720753 1.457101 1.457102 22 H 3.108126 3.797495 2.272346 2.084185 2.084184 23 H 4.580286 5.430209 3.726479 2.083644 2.083644 21 22 23 21 C 0.000000 22 H 1.096741 0.000000 23 H 1.098387 1.862902 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7638115 0.9306325 0.8920604 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 372.1584628060 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\EXO\TS_IRC_PM6.chk" B after Tr= -0.000433 0.000000 0.000233 Rot= 1.000000 0.000000 0.000039 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911065. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.543617347593E-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 0.002097166 -0.000001067 -0.000959912 2 6 -0.002232158 0.000018440 0.000974986 3 6 -0.002232283 -0.000018479 0.000975274 4 6 0.002097034 0.000001281 -0.000959980 5 1 0.000180419 -0.000000528 -0.000086250 6 1 0.000180393 0.000000559 -0.000086263 7 6 -0.001113526 0.000012433 0.000358303 8 1 -0.000072646 -0.000000940 0.000017417 9 6 -0.001113776 -0.000012604 0.000358554 10 1 -0.000072705 0.000000914 0.000017464 11 1 -0.000280358 0.000012549 0.000135781 12 1 -0.000280332 -0.000012546 0.000135732 13 6 -0.001466361 -0.000007097 0.000529686 14 1 -0.000036733 -0.000003667 0.000073271 15 1 -0.000124002 0.000014948 -0.000049879 16 6 -0.001466781 0.000007207 0.000529827 17 1 -0.000036857 0.000003636 0.000073272 18 1 -0.000124039 -0.000014872 -0.000049790 19 8 0.002472541 -0.000004342 -0.001040998 20 8 0.002472762 0.000004268 -0.001040745 21 6 0.001074373 -0.000000069 0.000013533 22 1 -0.000024766 -0.000000029 -0.000039053 23 1 0.000102638 0.000000007 0.000119771 ------------------------------------------------------------------- Cartesian Forces: Max 0.002472762 RMS 0.000816665 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000100 at pt 45 Maximum DWI gradient std dev = 0.003410684 at pt 47 Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 6.44163 # 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 0.959568 0.672117 -1.225323 2 6 0 -1.503708 1.420218 0.325906 3 6 0 -1.503852 -1.420214 0.325652 4 6 0 0.959691 -0.672431 -1.225135 5 1 0 0.472284 1.449396 -1.772251 6 1 0 0.472555 -1.449953 -1.771848 7 6 0 -2.094543 0.730970 -0.662369 8 1 0 -2.591135 1.223416 -1.494783 9 6 0 -2.094620 -0.730729 -0.662498 10 1 0 -2.591267 -1.222974 -1.494997 11 1 0 -1.482171 -2.509108 0.334298 12 1 0 -1.481902 2.509108 0.334741 13 6 0 -0.826197 -0.771446 1.495360 14 1 0 -1.306642 -1.137080 2.426841 15 1 0 0.222473 -1.142798 1.532352 16 6 0 -0.826135 0.771170 1.495506 17 1 0 -1.306576 1.136666 2.427044 18 1 0 0.222560 1.142432 1.532598 19 8 0 1.804792 -1.165795 -0.214564 20 8 0 1.804583 1.165919 -0.214897 21 6 0 2.428124 0.000205 0.397880 22 1 0 2.191802 0.000338 1.468913 23 1 0 3.495252 0.000264 0.137890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.005610 0.000000 3 C 3.584942 2.840433 0.000000 4 C 1.344548 3.585142 3.005522 0.000000 5 H 1.068054 2.882300 4.067059 2.244783 0.000000 6 H 2.244783 4.067440 2.882113 1.068053 2.899349 7 C 3.106118 1.341952 2.439815 3.408018 2.887312 8 H 3.603336 2.129821 3.388945 4.034267 3.084249 9 C 3.407757 2.439814 1.341952 3.106247 3.545912 10 H 4.033922 3.388944 2.129821 3.603502 4.074773 11 H 4.302870 3.929394 1.089144 3.430437 4.891543 12 H 3.430614 1.089144 3.929394 4.303113 3.062882 13 C 3.560189 2.574885 1.499445 3.255809 4.158782 14 H 4.663389 3.315500 2.129331 4.323088 5.242786 15 H 3.382602 3.317268 2.124449 2.892831 4.207407 16 C 3.255988 1.499445 2.574884 3.560204 3.581078 17 H 4.323308 2.129329 3.315480 4.663390 4.571238 18 H 2.893182 2.124446 3.317284 3.382629 3.328455 19 O 2.261406 4.233881 3.362096 1.406719 3.322829 20 O 1.406716 3.361834 4.233914 2.261406 2.068992 21 C 2.289740 4.181019 4.181297 2.289741 3.261124 22 H 3.037860 4.120597 4.121029 3.037863 3.944826 23 H 2.956253 5.200117 5.200390 2.956253 3.858362 6 7 8 9 10 6 H 0.000000 7 C 3.546457 0.000000 8 H 4.075520 1.087207 0.000000 9 C 2.887616 1.461699 2.181263 0.000000 10 H 3.084668 2.181262 2.446390 1.087207 0.000000 11 H 3.062452 3.444772 4.301985 2.128692 2.496108 12 H 4.892012 2.128692 2.496108 3.444772 4.301984 13 C 3.580751 2.919203 4.004426 2.503378 3.501655 14 H 4.570822 3.695080 4.754050 3.214038 4.127766 15 H 3.327856 3.700861 4.762237 3.218087 4.133813 16 C 4.158797 2.503378 3.501654 2.919201 4.004424 17 H 5.242766 3.214024 4.127752 3.695057 4.754023 18 H 4.207412 3.218096 4.133820 3.700878 4.762258 19 O 2.068994 4.359250 5.164442 3.949094 4.579096 20 O 3.322827 3.948746 4.578619 4.359060 5.164201 21 C 3.261124 4.702410 5.501943 4.702539 5.502131 22 H 3.944830 4.842410 5.758116 4.842601 5.758386 23 H 3.858358 5.693870 6.419176 5.694000 6.419373 11 12 13 14 15 11 H 0.000000 12 H 5.018216 0.000000 13 C 2.190396 3.541048 0.000000 14 H 2.508387 4.207409 1.110032 0.000000 15 H 2.491575 4.204234 1.113095 1.771534 0.000000 16 C 3.541046 2.190397 1.542615 2.177082 2.182707 17 H 4.207385 2.508400 2.177083 2.273747 2.886940 18 H 4.204256 2.491557 2.182706 2.886919 2.285230 19 O 3.593030 4.960747 3.162508 4.081527 2.357112 20 O 4.960866 3.592666 3.687732 4.686396 3.299413 21 C 4.646622 4.646169 3.520016 4.399838 2.731003 22 H 4.591595 4.590902 3.115232 3.801376 2.277947 23 H 5.577657 5.577196 4.594909 5.439764 3.736603 16 17 18 19 20 16 C 0.000000 17 H 1.110033 0.000000 18 H 1.113092 1.771532 0.000000 19 O 3.687540 4.686153 3.299082 0.000000 20 O 3.162592 4.081669 2.357348 2.331715 0.000000 21 C 3.519854 4.399663 2.730710 1.457116 1.457117 22 H 3.114937 3.801040 2.277356 2.084163 2.084162 23 H 4.594759 5.439594 3.736345 2.083644 2.083644 21 22 23 21 C 0.000000 22 H 1.096794 0.000000 23 H 1.098343 1.862955 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7614947 0.9220476 0.8847267 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 371.6122415871 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\EXO\TS_IRC_PM6.chk" B after Tr= -0.000452 0.000000 0.000234 Rot= 1.000000 0.000000 0.000041 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911065. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.548388377613E-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 0.001833647 -0.000000484 -0.000781847 2 6 -0.001915469 0.000011785 0.000796067 3 6 -0.001915575 -0.000011820 0.000796336 4 6 0.001833528 0.000000693 -0.000781917 5 1 0.000157024 -0.000000384 -0.000069853 6 1 0.000157002 0.000000414 -0.000069868 7 6 -0.001103511 0.000008187 0.000351784 8 1 -0.000078247 -0.000000733 0.000020722 9 6 -0.001103731 -0.000008351 0.000352011 10 1 -0.000078300 0.000000709 0.000020764 11 1 -0.000229800 0.000009693 0.000106555 12 1 -0.000229776 -0.000009690 0.000106509 13 6 -0.001331161 -0.000005504 0.000453284 14 1 -0.000046223 -0.000002951 0.000059565 15 1 -0.000112879 0.000011997 -0.000033202 16 6 -0.001331583 0.000005612 0.000453435 17 1 -0.000046348 0.000002921 0.000059567 18 1 -0.000112916 -0.000011925 -0.000033110 19 8 0.002276916 -0.000004729 -0.000929829 20 8 0.002277148 0.000004657 -0.000929608 21 6 0.001020516 -0.000000073 -0.000011442 22 1 -0.000013966 -0.000000026 -0.000038666 23 1 0.000093704 0.000000004 0.000102743 ------------------------------------------------------------------- Cartesian Forces: Max 0.002277148 RMS 0.000728255 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000092 at pt 45 Maximum DWI gradient std dev = 0.003173983 at pt 47 Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 6.69930 # 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 0.971455 0.672106 -1.230204 2 6 0 -1.515990 1.420276 0.330899 3 6 0 -1.516135 -1.420272 0.330647 4 6 0 0.971577 -0.672419 -1.230017 5 1 0 0.484187 1.449329 -1.777248 6 1 0 0.484456 -1.449884 -1.776847 7 6 0 -2.102152 0.730981 -0.660018 8 1 0 -2.597825 1.223382 -1.493026 9 6 0 -2.102230 -0.730740 -0.660146 10 1 0 -2.597961 -1.222943 -1.493237 11 1 0 -1.499300 -2.509213 0.342087 12 1 0 -1.499030 2.509213 0.342525 13 6 0 -0.834970 -0.771446 1.498227 14 1 0 -1.310969 -1.137425 2.431745 15 1 0 0.214261 -1.142016 1.530030 16 6 0 -0.834911 0.771171 1.498374 17 1 0 -1.310914 1.137008 2.431947 18 1 0 0.214344 1.141656 1.530283 19 8 0 1.816095 -1.165847 -0.219129 20 8 0 1.815887 1.165970 -0.219462 21 6 0 2.435010 0.000204 0.397713 22 1 0 2.190882 0.000336 1.467046 23 1 0 3.503936 0.000265 0.145424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.030542 0.000000 3 C 3.605885 2.840548 0.000000 4 C 1.344525 3.606081 3.030457 0.000000 5 H 1.068064 2.906172 4.084008 2.244732 0.000000 6 H 2.244733 4.084384 2.905989 1.068063 2.899212 7 C 3.126601 1.341875 2.439820 3.426695 2.907469 8 H 3.621151 2.129750 3.388915 4.050168 3.103326 9 C 3.426439 2.439819 1.341876 3.126730 3.562327 10 H 4.049830 3.388914 2.129751 3.621321 4.089173 11 H 4.324062 3.929540 1.089131 3.456957 4.908753 12 H 3.457128 1.089131 3.929540 4.324300 3.090298 13 C 3.576500 2.574896 1.499401 3.273642 4.171421 14 H 4.679074 3.316236 2.129955 4.339902 5.256377 15 H 3.388698 3.316176 2.123727 2.900329 4.210228 16 C 3.273822 1.499401 2.574894 3.576517 3.595778 17 H 4.340126 2.129953 3.316212 4.679078 4.586639 18 H 2.900687 2.123724 3.316196 3.388735 3.332752 19 O 2.261363 4.253628 3.386849 1.406619 3.322778 20 O 1.406616 3.386588 4.253662 2.261362 2.068917 21 C 2.289882 4.198984 4.199262 2.289883 3.261308 22 H 3.035365 4.128918 4.129348 3.035368 3.941806 23 H 2.959254 5.220200 5.220474 2.959254 3.862038 6 7 8 9 10 6 H 0.000000 7 C 3.562866 0.000000 8 H 4.089910 1.087223 0.000000 9 C 2.907772 1.461721 2.181261 0.000000 10 H 3.103746 2.181260 2.446325 1.087223 0.000000 11 H 3.089878 3.444778 4.301937 2.128605 2.495989 12 H 4.909216 2.128605 2.495989 3.444778 4.301937 13 C 3.595451 2.919085 4.004322 2.503233 3.501549 14 H 4.586221 3.698095 4.757440 3.217339 4.131482 15 H 3.332149 3.697323 4.758340 3.214366 4.129805 16 C 4.171437 2.503232 3.501548 2.919083 4.004320 17 H 5.256359 3.217322 4.131467 3.698067 4.757408 18 H 4.210243 3.214377 4.129814 3.697345 4.758367 19 O 2.068918 4.375499 5.178215 3.966999 4.594617 20 O 3.322777 3.966653 4.594139 4.375312 5.177979 21 C 3.261307 4.715789 5.513663 4.715919 5.513853 22 H 3.941810 4.846482 5.761040 4.846672 5.761312 23 H 3.862034 5.710596 6.435217 5.710727 6.435417 11 12 13 14 15 11 H 0.000000 12 H 5.018425 0.000000 13 C 2.190394 3.541094 0.000000 14 H 2.506779 4.206920 1.109942 0.000000 15 H 2.493336 4.204403 1.113202 1.771846 0.000000 16 C 3.541092 2.190395 1.542618 2.177281 2.182212 17 H 4.206891 2.506794 2.177281 2.274433 2.886791 18 H 4.204429 2.493317 2.182212 2.886767 2.283672 19 O 3.620972 4.981122 3.183239 4.099569 2.371918 20 O 4.981242 3.620609 3.705548 4.702314 3.309491 21 C 4.666804 4.666352 3.535441 4.411784 2.741994 22 H 4.602262 4.601572 3.122884 3.806325 2.283849 23 H 5.600761 5.600298 4.609959 5.450221 3.747519 16 17 18 19 20 16 C 0.000000 17 H 1.109943 0.000000 18 H 1.113199 1.771843 0.000000 19 O 3.705360 4.702077 3.309172 0.000000 20 O 3.183325 4.099718 2.372159 2.331817 0.000000 21 C 3.535283 4.411618 2.741712 1.457129 1.457130 22 H 3.122594 3.805999 2.283268 2.084139 2.084138 23 H 4.609812 5.450060 3.747269 2.083632 2.083631 21 22 23 21 C 0.000000 22 H 1.096846 0.000000 23 H 1.098296 1.863007 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7595450 0.9134435 0.8772669 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 371.0650378469 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\EXO\TS_IRC_PM6.chk" B after Tr= -0.000466 0.000000 0.000231 Rot= 1.000000 0.000000 0.000041 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911065. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.552615636572E-01 A.U. after 10 cycles NFock= 9 Conv=0.55D-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 0.001600279 -0.000000041 -0.000628605 2 6 -0.001643396 0.000008002 0.000644522 3 6 -0.001643492 -0.000008036 0.000644773 4 6 0.001600174 0.000000245 -0.000628680 5 1 0.000136097 -0.000000260 -0.000055515 6 1 0.000136078 0.000000288 -0.000055529 7 6 -0.001082725 0.000004797 0.000338852 8 1 -0.000082130 -0.000000561 0.000022957 9 6 -0.001082923 -0.000004954 0.000339060 10 1 -0.000082178 0.000000539 0.000022996 11 1 -0.000187857 0.000006955 0.000082634 12 1 -0.000187833 -0.000006952 0.000082590 13 6 -0.001195901 -0.000004169 0.000378889 14 1 -0.000051003 -0.000002296 0.000047916 15 1 -0.000101592 0.000009455 -0.000021459 16 6 -0.001196325 0.000004272 0.000379047 17 1 -0.000051128 0.000002268 0.000047919 18 1 -0.000101629 -0.000009386 -0.000021366 19 8 0.002081738 -0.000004264 -0.000817784 20 8 0.002081976 0.000004196 -0.000817591 21 6 0.000970645 -0.000000074 -0.000034139 22 1 -0.000002892 -0.000000024 -0.000037143 23 1 0.000086017 0.000000001 0.000085657 ------------------------------------------------------------------- Cartesian Forces: Max 0.002081976 RMS 0.000648376 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000085 at pt 45 Maximum DWI gradient std dev = 0.002976762 at pt 71 Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 6.95696 # 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 0.983157 0.672098 -1.234600 2 6 0 -1.527904 1.420316 0.335431 3 6 0 -1.528050 -1.420313 0.335180 4 6 0 0.983278 -0.672410 -1.234414 5 1 0 0.495808 1.449270 -1.781665 6 1 0 0.496076 -1.449822 -1.781265 7 6 0 -2.110524 0.730988 -0.657460 8 1 0 -2.605637 1.223352 -1.490844 9 6 0 -2.110604 -0.730748 -0.657586 10 1 0 -2.605778 -1.222914 -1.491051 11 1 0 -1.515128 -2.509270 0.348862 12 1 0 -1.514855 2.509270 0.349297 13 6 0 -0.843822 -0.771448 1.500898 14 1 0 -1.316038 -1.137715 2.436139 15 1 0 0.205878 -1.141296 1.528277 16 6 0 -0.843766 0.771174 1.501047 17 1 0 -1.315994 1.137295 2.436340 18 1 0 0.205956 1.140941 1.528538 19 8 0 1.827722 -1.165898 -0.223631 20 8 0 1.827516 1.166021 -0.223963 21 6 0 2.442408 0.000204 0.397357 22 1 0 2.190880 0.000334 1.465022 23 1 0 3.512984 0.000265 0.152382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.054546 0.000000 3 C 3.626093 2.840629 0.000000 4 C 1.344508 3.626286 3.054465 0.000000 5 H 1.068075 2.928881 4.100188 2.244690 0.000000 6 H 2.244690 4.100559 2.928702 1.068074 2.899092 7 C 3.147606 1.341810 2.439817 3.445869 2.927923 8 H 3.639915 2.129691 3.388882 4.066938 3.123232 9 C 3.445617 2.439816 1.341810 3.147736 3.579025 10 H 4.066607 3.388882 2.129691 3.640088 4.104249 11 H 4.343947 3.929630 1.089119 3.481788 4.924738 12 H 3.481953 1.089120 3.929630 4.344179 3.115665 13 C 3.592301 2.574901 1.499364 3.290901 4.183469 14 H 4.694257 3.316834 2.130455 4.356182 5.269264 15 H 3.395004 3.315228 2.123166 2.908035 4.213171 16 C 3.291083 1.499364 2.574899 3.592321 3.609774 17 H 4.356409 2.130452 3.316805 4.694264 4.601252 18 H 2.908400 2.123164 3.315253 3.395052 3.337144 19 O 2.261323 4.273322 3.411481 1.406520 3.322735 20 O 1.406518 3.411221 4.273358 2.261322 2.068843 21 C 2.290009 4.217100 4.217377 2.290010 3.261469 22 H 3.032791 4.137835 4.138263 3.032794 3.938738 23 H 2.962280 5.240287 5.240561 2.962280 3.865683 6 7 8 9 10 6 H 0.000000 7 C 3.579557 0.000000 8 H 4.104976 1.087239 0.000000 9 C 2.928225 1.461736 2.181258 0.000000 10 H 3.123653 2.181257 2.446267 1.087239 0.000000 11 H 3.115254 3.444771 4.301883 2.128536 2.495898 12 H 4.925195 2.128537 2.495898 3.444771 4.301882 13 C 3.609447 2.918965 4.004216 2.503087 3.501438 14 H 4.600833 3.700488 4.760136 3.219952 4.134430 15 H 3.336536 3.694402 4.755131 3.211329 4.126550 16 C 4.183488 2.503087 3.501438 2.918963 4.004214 17 H 5.269247 3.219932 4.134412 3.700455 4.760098 18 H 4.213196 3.211344 4.126562 3.694430 4.755164 19 O 2.068845 4.392741 5.193171 3.985986 4.611457 20 O 3.322734 3.985641 4.610979 4.392557 5.192940 21 C 3.261469 4.730315 5.526677 4.730446 5.526870 22 H 3.938743 4.851893 5.765370 4.852083 5.765643 23 H 3.865679 5.728320 6.452415 5.728453 6.452619 11 12 13 14 15 11 H 0.000000 12 H 5.018539 0.000000 13 C 2.190402 3.541127 0.000000 14 H 2.505499 4.206535 1.109872 0.000000 15 H 2.494841 4.204467 1.113286 1.772133 0.000000 16 C 3.541125 2.190403 1.542623 2.177452 2.181751 17 H 4.206501 2.505516 2.177452 2.275010 2.886633 18 H 4.204498 2.494819 2.181750 2.886603 2.282238 19 O 3.647882 5.000793 3.204175 4.118058 2.387502 20 O 5.000916 3.647518 3.723571 4.718610 3.320206 21 C 4.686353 4.685900 3.551416 4.424637 2.753919 22 H 4.612854 4.612166 3.131509 3.812703 2.290754 23 H 5.623013 5.622548 4.625559 5.461685 3.759415 16 17 18 19 20 16 C 0.000000 17 H 1.109873 0.000000 18 H 1.113283 1.772130 0.000000 19 O 3.723387 4.718378 3.319900 0.000000 20 O 3.204264 4.118214 2.387750 2.331920 0.000000 21 C 3.551263 4.424479 2.753648 1.457141 1.457141 22 H 3.131224 3.812388 2.290184 2.084114 2.084113 23 H 4.625415 5.461532 3.759174 2.083610 2.083609 21 22 23 21 C 0.000000 22 H 1.096894 0.000000 23 H 1.098247 1.863058 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7579816 0.9048466 0.8697022 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 370.5185916980 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\EXO\TS_IRC_PM6.chk" B after Tr= -0.000475 0.000000 0.000223 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=911065. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.556359630059E-01 A.U. after 10 cycles NFock= 9 Conv=0.52D-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 0.001393697 0.000000295 -0.000496841 2 6 -0.001412266 0.000005914 0.000517683 3 6 -0.001412357 -0.000005945 0.000517922 4 6 0.001393596 -0.000000098 -0.000496911 5 1 0.000117451 -0.000000160 -0.000043039 6 1 0.000117434 0.000000187 -0.000043054 7 6 -0.001051690 0.000002296 0.000320949 8 1 -0.000084314 -0.000000425 0.000024274 9 6 -0.001051874 -0.000002446 0.000321142 10 1 -0.000084359 0.000000404 0.000024312 11 1 -0.000153714 0.000004649 0.000063435 12 1 -0.000153690 -0.000004647 0.000063394 13 6 -0.001063115 -0.000003129 0.000307470 14 1 -0.000051845 -0.000001729 0.000038022 15 1 -0.000090486 0.000007338 -0.000014006 16 6 -0.001063538 0.000003227 0.000307634 17 1 -0.000051971 0.000001701 0.000038026 18 1 -0.000090524 -0.000007272 -0.000013911 19 8 0.001890752 -0.000003411 -0.000708309 20 8 0.001890992 0.000003350 -0.000708135 21 6 0.000924256 -0.000000076 -0.000054440 22 1 0.000007957 -0.000000022 -0.000034592 23 1 0.000079609 -0.000000001 0.000068978 ------------------------------------------------------------------- Cartesian Forces: Max 0.001890992 RMS 0.000576392 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000078 at pt 45 Maximum DWI gradient std dev = 0.002805168 at pt 71 Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 7.21463 # 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 0.994654 0.672092 -1.238482 2 6 0 -1.539492 1.420347 0.339511 3 6 0 -1.539639 -1.420344 0.339263 4 6 0 0.994774 -0.672402 -1.238296 5 1 0 0.507105 1.449219 -1.785453 6 1 0 0.507371 -1.449769 -1.785055 7 6 0 -2.119652 0.730992 -0.654725 8 1 0 -2.614586 1.223325 -1.488254 9 6 0 -2.119734 -0.730754 -0.654849 10 1 0 -2.614732 -1.222890 -1.488457 11 1 0 -1.529798 -2.509299 0.354700 12 1 0 -1.529523 2.509299 0.355131 13 6 0 -0.852661 -0.771451 1.503305 14 1 0 -1.321621 -1.137953 2.440029 15 1 0 0.197430 -1.140638 1.526878 16 6 0 -0.852608 0.771178 1.503455 17 1 0 -1.321589 1.137529 2.440229 18 1 0 0.197502 1.140290 1.527149 19 8 0 1.839614 -1.165947 -0.228002 20 8 0 1.839410 1.166070 -0.228333 21 6 0 2.450368 0.000203 0.396787 22 1 0 2.192015 0.000332 1.462864 23 1 0 3.522417 0.000264 0.158567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.077635 0.000000 3 C 3.645573 2.840690 0.000000 4 C 1.344494 3.645761 3.077557 0.000000 5 H 1.068086 2.950401 4.115576 2.244656 0.000000 6 H 2.244656 4.115943 2.950227 1.068085 2.898988 7 C 3.169092 1.341753 2.439810 3.465505 2.948601 8 H 3.659626 2.129641 3.388852 4.084574 3.143933 9 C 3.465258 2.439809 1.341753 3.169223 3.595946 10 H 4.084252 3.388851 2.129642 3.659803 4.119981 11 H 4.362606 3.929687 1.089109 3.505038 4.939544 12 H 3.505196 1.089110 3.929688 4.362832 3.139064 13 C 3.607462 2.574904 1.499331 3.307446 4.194790 14 H 4.708804 3.317309 2.130844 4.371784 5.281325 15 H 3.401289 3.314420 2.122751 2.915680 4.216017 16 C 3.307629 1.499331 2.574902 3.607484 3.622910 17 H 4.372016 2.130841 3.317275 4.708814 4.614939 18 H 2.916054 2.122749 3.314450 3.401350 3.341351 19 O 2.261286 4.292941 3.435965 1.406426 3.322699 20 O 1.406423 3.435706 4.292979 2.261285 2.068776 21 C 2.290118 4.235454 4.235731 2.290119 3.261609 22 H 3.030215 4.147591 4.148017 3.030218 3.935703 23 H 2.965245 5.260446 5.260721 2.965245 3.869210 6 7 8 9 10 6 H 0.000000 7 C 3.596472 0.000000 8 H 4.120696 1.087255 0.000000 9 C 2.948902 1.461746 2.181254 0.000000 10 H 3.144355 2.181254 2.446215 1.087255 0.000000 11 H 3.138664 3.444757 4.301829 2.128482 2.495828 12 H 4.939994 2.128482 2.495828 3.444757 4.301828 13 C 3.622583 2.918851 4.004115 2.502950 3.501333 14 H 4.614517 3.702338 4.762226 3.221966 4.136708 15 H 3.340736 3.692053 4.752555 3.208922 4.123986 16 C 4.194811 2.502949 3.501332 2.918850 4.004113 17 H 5.281309 3.221943 4.136687 3.702300 4.762181 18 H 4.216054 3.208941 4.124002 3.692087 4.752595 19 O 2.068777 4.410925 5.209296 4.005999 4.629599 20 O 3.322698 4.005655 4.629121 4.410745 5.209071 21 C 3.261608 4.746032 5.541045 4.746164 5.541240 22 H 3.935708 4.858860 5.771328 4.859051 5.771602 23 H 3.869207 5.747030 6.470758 5.747164 6.470965 11 12 13 14 15 11 H 0.000000 12 H 5.018598 0.000000 13 C 2.190416 3.541153 0.000000 14 H 2.504501 4.206241 1.109820 0.000000 15 H 2.496107 4.204450 1.113348 1.772390 0.000000 16 C 3.541151 2.190417 1.542629 2.177596 2.181323 17 H 4.206202 2.504521 2.177596 2.275481 2.886464 18 H 4.204486 2.496082 2.181322 2.886429 2.280928 19 O 3.673836 5.019817 3.225120 4.136736 2.403542 20 O 5.019942 3.673473 3.741630 4.735060 3.331331 21 C 4.705433 4.704979 3.567889 4.438259 2.766651 22 H 4.623654 4.622968 3.141232 3.820496 2.298757 23 H 5.644577 5.644111 4.641677 5.474058 3.772197 16 17 18 19 20 16 C 0.000000 17 H 1.109820 0.000000 18 H 1.113345 1.772388 0.000000 19 O 3.741452 4.734836 3.331039 0.000000 20 O 3.225212 4.136901 2.403798 2.332017 0.000000 21 C 3.567741 4.438111 2.766392 1.457151 1.457151 22 H 3.140953 3.820193 2.298199 2.084088 2.084088 23 H 4.641538 5.473915 3.771967 2.083581 2.083580 21 22 23 21 C 0.000000 22 H 1.096935 0.000000 23 H 1.098197 1.863105 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7568262 0.8962825 0.8620545 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 369.9747652057 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\EXO\TS_IRC_PM6.chk" B after Tr= -0.000478 0.000000 0.000212 Rot= 1.000000 0.000000 0.000035 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911065. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.559674763646E-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=1.20D-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 0.001210842 0.000000561 -0.000383595 2 6 -0.001217670 0.000004694 0.000412585 3 6 -0.001217762 -0.000004725 0.000412813 4 6 0.001210749 -0.000000370 -0.000383665 5 1 0.000100889 -0.000000089 -0.000032222 6 1 0.000100873 0.000000115 -0.000032236 7 6 -0.001011762 0.000000637 0.000299563 8 1 -0.000084926 -0.000000328 0.000024848 9 6 -0.001011939 -0.000000781 0.000299748 10 1 -0.000084970 0.000000309 0.000024885 11 1 -0.000126390 0.000002904 0.000048302 12 1 -0.000126364 -0.000002901 0.000048261 13 6 -0.000935086 -0.000002379 0.000239924 14 1 -0.000049590 -0.000001243 0.000029637 15 1 -0.000079812 0.000005637 -0.000010094 16 6 -0.000935511 0.000002469 0.000240094 17 1 -0.000049715 0.000001215 0.000029641 18 1 -0.000079851 -0.000005573 -0.000009998 19 8 0.001707239 -0.000002493 -0.000604205 20 8 0.001707473 0.000002437 -0.000604046 21 6 0.000880750 -0.000000076 -0.000072177 22 1 0.000018140 -0.000000018 -0.000031207 23 1 0.000074395 -0.000000004 0.000053142 ------------------------------------------------------------------- Cartesian Forces: Max 0.001707473 RMS 0.000511745 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000072 at pt 45 Maximum DWI gradient std dev = 0.002623271 at pt 47 Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 7.47230 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.005920 0.672088 -1.241815 2 6 0 -1.550807 1.420371 0.343155 3 6 0 -1.550955 -1.420368 0.342909 4 6 0 1.006039 -0.672396 -1.241630 5 1 0 0.518030 1.449177 -1.788560 6 1 0 0.518294 -1.449723 -1.788163 7 6 0 -2.129517 0.730994 -0.651845 8 1 0 -2.624671 1.223301 -1.485281 9 6 0 -2.129600 -0.730758 -0.651968 10 1 0 -2.624821 -1.222868 -1.485479 11 1 0 -1.543486 -2.509315 0.359691 12 1 0 -1.543208 2.509314 0.360117 13 6 0 -0.861394 -0.771454 1.505375 14 1 0 -1.327470 -1.138143 2.443420 15 1 0 0.189024 -1.140041 1.525590 16 6 0 -0.861346 0.771182 1.505527 17 1 0 -1.327452 1.137716 2.443619 18 1 0 0.189090 1.139700 1.525873 19 8 0 1.851713 -1.165991 -0.232182 20 8 0 1.851510 1.166113 -0.232511 21 6 0 2.458937 0.000202 0.395982 22 1 0 2.194496 0.000330 1.460602 23 1 0 3.532258 0.000264 0.163791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.099824 0.000000 3 C 3.664332 2.840739 0.000000 4 C 1.344484 3.664516 3.099749 0.000000 5 H 1.068098 2.970712 4.130151 2.244628 0.000000 6 H 2.244628 4.130513 2.970543 1.068097 2.898899 7 C 3.191003 1.341704 2.439801 3.485551 2.969413 8 H 3.680258 2.129600 3.388824 4.103059 3.165370 9 C 3.485310 2.439801 1.341705 3.191135 3.613019 10 H 4.102745 3.388823 2.129600 3.680439 4.136327 11 H 4.380138 3.929727 1.089101 3.526836 4.953230 12 H 3.526987 1.089102 3.929728 4.380358 3.160603 13 C 3.621840 2.574906 1.499304 3.323124 4.205237 14 H 4.722563 3.317679 2.131137 4.386545 5.292425 15 H 3.407295 3.313741 2.122463 2.922963 4.218517 16 C 3.323310 1.499304 2.574905 3.621866 3.635019 17 H 4.386782 2.131134 3.317640 4.722578 4.627543 18 H 2.923349 2.122461 3.313776 3.407370 3.345063 19 O 2.261252 4.312473 3.460287 1.406338 3.322668 20 O 1.406335 3.460029 4.312512 2.261251 2.068715 21 C 2.290211 4.254142 4.254419 2.290212 3.261728 22 H 3.027710 4.158425 4.158849 3.027713 3.932778 23 H 2.968074 5.280761 5.281036 2.968074 3.872544 6 7 8 9 10 6 H 0.000000 7 C 3.613537 0.000000 8 H 4.137031 1.087271 0.000000 9 C 2.969713 1.461752 2.181250 0.000000 10 H 3.165795 2.181250 2.446170 1.087271 0.000000 11 H 3.160214 3.444741 4.301779 2.128437 2.495773 12 H 4.953673 2.128438 2.495773 3.444741 4.301778 13 C 3.634691 2.918747 4.004024 2.502824 3.501237 14 H 4.627119 3.703731 4.763806 3.223477 4.138424 15 H 3.344441 3.690208 4.750538 3.207069 4.122029 16 C 4.205261 2.502824 3.501236 2.918745 4.004023 17 H 5.292410 3.223450 4.138400 3.703687 4.763753 18 H 4.218569 3.207092 4.122049 3.690248 4.750586 19 O 2.068717 4.429996 5.226565 4.026972 4.649016 20 O 3.322667 4.026630 4.648537 4.429820 5.226347 21 C 3.261728 4.762973 5.556815 4.763106 5.557014 22 H 3.932783 4.867586 5.779122 4.867777 5.779397 23 H 3.872540 5.766709 6.490226 5.766845 6.490437 11 12 13 14 15 11 H 0.000000 12 H 5.018629 0.000000 13 C 2.190434 3.541175 0.000000 14 H 2.503738 4.206025 1.109783 0.000000 15 H 2.497163 4.204373 1.113393 1.772617 0.000000 16 C 3.541174 2.190434 1.542636 2.177714 2.180929 17 H 4.205979 2.503760 2.177715 2.275859 2.886287 18 H 4.204415 2.497136 2.180928 2.886246 2.279741 19 O 3.698947 5.038271 3.245876 4.155337 2.419704 20 O 5.038399 3.698582 3.759556 4.751434 3.342623 21 C 4.724234 4.723780 3.584802 4.452496 2.780050 22 H 4.634958 4.634274 3.152161 3.829661 2.307940 23 H 5.665646 5.665177 4.658281 5.487225 3.785764 16 17 18 19 20 16 C 0.000000 17 H 1.109783 0.000000 18 H 1.113389 1.772615 0.000000 19 O 3.759383 4.751217 3.342346 0.000000 20 O 3.245972 4.155512 2.419969 2.332104 0.000000 21 C 3.584659 4.452359 2.779805 1.457161 1.457161 22 H 3.151889 3.829372 2.307396 2.084063 2.084063 23 H 4.658147 5.487094 3.785546 2.083549 2.083549 21 22 23 21 C 0.000000 22 H 1.096970 0.000000 23 H 1.098149 1.863149 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7561035 0.8877768 0.8543458 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 369.4355306271 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\EXO\TS_IRC_PM6.chk" B after Tr= -0.000475 0.000000 0.000195 Rot= 1.000000 0.000000 0.000029 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911065. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.562610075580E-01 A.U. after 10 cycles NFock= 9 Conv=0.38D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.04D-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 0.001049015 0.000000764 -0.000286305 2 6 -0.001054734 0.000003826 0.000326133 3 6 -0.001054829 -0.000003858 0.000326354 4 6 0.001048922 -0.000000576 -0.000286369 5 1 0.000086202 -0.000000048 -0.000022855 6 1 0.000086186 0.000000074 -0.000022868 7 6 -0.000964901 -0.000000289 0.000276129 8 1 -0.000084186 -0.000000272 0.000024868 9 6 -0.000965076 0.000000151 0.000276310 10 1 -0.000084226 0.000000254 0.000024904 11 1 -0.000104804 0.000001707 0.000036551 12 1 -0.000104779 -0.000001704 0.000036512 13 6 -0.000813735 -0.000001887 0.000177029 14 1 -0.000045084 -0.000000839 0.000022540 15 1 -0.000069745 0.000004320 -0.000008934 16 6 -0.000814160 0.000001970 0.000177204 17 1 -0.000045209 0.000000811 0.000022545 18 1 -0.000069782 -0.000004257 -0.000008836 19 8 0.001533883 -0.000001705 -0.000507591 20 8 0.001534109 0.000001655 -0.000507443 21 6 0.000839449 -0.000000075 -0.000087156 22 1 0.000027302 -0.000000016 -0.000027255 23 1 0.000070181 -0.000000006 0.000038532 ------------------------------------------------------------------- Cartesian Forces: Max 0.001534109 RMS 0.000453937 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000065 at pt 45 Maximum DWI gradient std dev = 0.002394948 at pt 47 Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 7.72996 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.016920 0.672085 -1.244561 2 6 0 -1.561907 1.420392 0.346379 3 6 0 -1.562056 -1.420389 0.346136 4 6 0 1.017038 -0.672391 -1.244376 5 1 0 0.528528 1.449141 -1.790928 6 1 0 0.528790 -1.449684 -1.790533 7 6 0 -2.140093 0.730995 -0.648855 8 1 0 -2.635876 1.223280 -1.481949 9 6 0 -2.140178 -0.730760 -0.648975 10 1 0 -2.636033 -1.222850 -1.482143 11 1 0 -1.556379 -2.509324 0.363931 12 1 0 -1.556097 2.509323 0.364352 13 6 0 -0.869928 -0.771457 1.507035 14 1 0 -1.333327 -1.138294 2.446319 15 1 0 0.180768 -1.139500 1.524161 16 6 0 -0.869885 0.771186 1.507189 17 1 0 -1.333325 1.137862 2.446517 18 1 0 0.180827 1.139166 1.524457 19 8 0 1.863965 -1.166028 -0.236112 20 8 0 1.863764 1.166150 -0.236440 21 6 0 2.468157 0.000202 0.394924 22 1 0 2.198507 0.000328 1.458265 23 1 0 3.542534 0.000263 0.167889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.121122 0.000000 3 C 3.682375 2.840781 0.000000 4 C 1.344477 3.682554 3.121051 0.000000 5 H 1.068110 2.989787 4.143886 2.244607 0.000000 6 H 2.244607 4.144242 2.989623 1.068109 2.898825 7 C 3.213264 1.341662 2.439793 3.505940 2.990251 8 H 3.701768 2.129565 3.388801 4.122353 3.187466 9 C 3.505705 2.439792 1.341662 3.213398 3.630154 10 H 4.122049 3.388800 2.129566 3.701954 4.153231 11 H 4.396644 3.929759 1.089094 3.547316 4.965853 12 H 3.547458 1.089095 3.929759 4.396856 3.180390 13 C 3.635284 2.574909 1.499280 3.337772 4.214653 14 H 4.735371 3.317962 2.131353 4.400286 5.302414 15 H 3.412743 3.313175 2.122281 2.929563 4.220405 16 C 3.337961 1.499281 2.574908 3.635314 3.645924 17 H 4.400529 2.131350 3.317917 4.735390 4.638894 18 H 2.929962 2.122281 3.313217 3.412833 3.347948 19 O 2.261220 4.331912 3.484441 1.406257 3.322643 20 O 1.406254 3.484184 4.331954 2.261219 2.068664 21 C 2.290290 4.273256 4.273532 2.290291 3.261830 22 H 3.025338 4.170561 4.170984 3.025341 3.930031 23 H 2.970705 5.301316 5.301591 2.970705 3.875622 6 7 8 9 10 6 H 0.000000 7 C 3.630665 0.000000 8 H 4.153923 1.087287 0.000000 9 C 2.990551 1.461756 2.181247 0.000000 10 H 3.187893 2.181246 2.446130 1.087287 0.000000 11 H 3.180012 3.444724 4.301735 2.128400 2.495728 12 H 4.966288 2.128400 2.495728 3.444724 4.301734 13 C 3.645595 2.918654 4.003945 2.502713 3.501152 14 H 4.638465 3.704756 4.764973 3.224584 4.139687 15 H 3.347317 3.688786 4.748991 3.205679 4.120580 16 C 4.214680 2.502712 3.501152 2.918653 4.003944 17 H 5.302402 3.224553 4.139660 3.704705 4.764911 18 H 4.220472 3.205707 4.120603 3.688834 4.749048 19 O 2.068665 4.449891 5.244948 4.048836 4.669668 20 O 3.322641 4.048495 4.669188 4.449720 5.244737 21 C 3.261830 4.781161 5.574023 4.781295 5.574225 22 H 3.930035 4.878245 5.788932 4.878436 5.789209 23 H 3.875618 5.787339 6.510799 5.787476 6.511014 11 12 13 14 15 11 H 0.000000 12 H 5.018647 0.000000 13 C 2.190453 3.541196 0.000000 14 H 2.503161 4.205868 1.109758 0.000000 15 H 2.498045 4.204256 1.113423 1.772811 0.000000 16 C 3.541194 2.190453 1.542643 2.177811 2.180569 17 H 4.205815 2.503187 2.177811 2.276157 2.886104 18 H 4.204305 2.498015 2.180567 2.886056 2.278666 19 O 3.723338 5.056243 3.266255 4.173594 2.435656 20 O 5.056375 3.722971 3.777182 4.767500 3.353836 21 C 4.742949 4.742494 3.602092 4.467178 2.793966 22 H 4.647052 4.646370 3.164384 3.840126 2.318366 23 H 5.686420 5.685950 4.675328 5.501053 3.800001 16 17 18 19 20 16 C 0.000000 17 H 1.109759 0.000000 18 H 1.113420 1.772809 0.000000 19 O 3.777014 4.767292 3.353577 0.000000 20 O 3.266355 4.173780 2.435932 2.332178 0.000000 21 C 3.601955 4.467054 2.793737 1.457171 1.457171 22 H 3.164118 3.839852 2.317837 2.084039 2.084039 23 H 4.675200 5.500935 3.799797 2.083518 2.083517 21 22 23 21 C 0.000000 22 H 1.096999 0.000000 23 H 1.098104 1.863191 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7558407 0.8793555 0.8465986 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 368.9029921177 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\EXO\TS_IRC_PM6.chk" B after Tr= -0.000467 0.000000 0.000174 Rot= 1.000000 0.000000 0.000021 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911065. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.565210001556E-01 A.U. after 9 cycles NFock= 8 Conv=0.91D-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 0.000905850 0.000000922 -0.000202756 2 6 -0.000918458 0.000003015 0.000255304 3 6 -0.000918565 -0.000003047 0.000255521 4 6 0.000905780 -0.000000740 -0.000202828 5 1 0.000073195 -0.000000044 -0.000014740 6 1 0.000073180 0.000000068 -0.000014751 7 6 -0.000913381 -0.000000626 0.000251952 8 1 -0.000082359 -0.000000255 0.000024517 9 6 -0.000913545 0.000000493 0.000252127 10 1 -0.000082396 0.000000240 0.000024550 11 1 -0.000087869 0.000000964 0.000027520 12 1 -0.000087847 -0.000000960 0.000027483 13 6 -0.000700554 -0.000001609 0.000119375 14 1 -0.000039121 -0.000000511 0.000016527 15 1 -0.000060409 0.000003336 -0.000009746 16 6 -0.000700978 0.000001686 0.000119555 17 1 -0.000039244 0.000000483 0.000016533 18 1 -0.000060445 -0.000003276 -0.000009647 19 8 0.001372705 -0.000001115 -0.000419919 20 8 0.001372920 0.000001071 -0.000419772 21 6 0.000799666 -0.000000073 -0.000099205 22 1 0.000035186 -0.000000015 -0.000023050 23 1 0.000066688 -0.000000005 0.000025449 ------------------------------------------------------------------- Cartesian Forces: Max 0.001372920 RMS 0.000402521 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000058 at pt 45 Maximum DWI gradient std dev = 0.002110382 at pt 47 Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 7.98762 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.027612 0.672084 -1.246675 2 6 0 -1.572841 1.420410 0.349200 3 6 0 -1.572991 -1.420408 0.348959 4 6 0 1.027729 -0.672388 -1.246491 5 1 0 0.538533 1.449112 -1.792491 6 1 0 0.538792 -1.449651 -1.792097 7 6 0 -2.151347 0.730995 -0.645787 8 1 0 -2.648183 1.223262 -1.478285 9 6 0 -2.151434 -0.730762 -0.645905 10 1 0 -2.648345 -1.222834 -1.478474 11 1 0 -1.568653 -2.509330 0.367510 12 1 0 -1.568367 2.509329 0.367926 13 6 0 -0.878170 -0.771460 1.508214 14 1 0 -1.338941 -1.138412 2.448727 15 1 0 0.172765 -1.139009 1.522342 16 6 0 -0.878132 0.771190 1.508370 17 1 0 -1.338957 1.137975 2.448923 18 1 0 0.172816 1.138684 1.522653 19 8 0 1.876321 -1.166058 -0.239745 20 8 0 1.876122 1.166180 -0.240072 21 6 0 2.478059 0.000201 0.393601 22 1 0 2.204195 0.000326 1.455887 23 1 0 3.553265 0.000262 0.170726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.141522 0.000000 3 C 3.699690 2.840818 0.000000 4 C 1.344471 3.699865 3.141456 0.000000 5 H 1.068123 3.007584 4.156740 2.244591 0.000000 6 H 2.244591 4.157091 3.007425 1.068122 2.898764 7 C 3.235787 1.341626 2.439785 3.526592 3.010992 8 H 3.724098 2.129538 3.388783 4.142408 3.210123 9 C 3.526363 2.439784 1.341626 3.235922 3.647250 10 H 4.142113 3.388782 2.129538 3.724289 4.170622 11 H 4.412208 3.929785 1.089089 3.566590 4.977459 12 H 3.566723 1.089089 3.929786 4.412412 3.198513 13 C 3.647634 2.574913 1.499261 3.351219 4.222870 14 H 4.747048 3.318176 2.131508 4.412816 5.311132 15 H 3.417350 3.312707 2.122187 2.935156 4.221407 16 C 3.351411 1.499261 2.574911 3.647668 3.655434 17 H 4.413066 2.131504 3.318124 4.747074 4.648803 18 H 2.935569 2.122187 3.312756 3.417457 3.349670 19 O 2.261190 4.351252 3.508422 1.406185 3.322622 20 O 1.406183 3.508165 4.351296 2.261190 2.068623 21 C 2.290356 4.292873 4.293149 2.290357 3.261917 22 H 3.023152 4.184184 4.184604 3.023154 3.927514 23 H 2.973095 5.322183 5.322459 2.973095 3.878401 6 7 8 9 10 6 H 0.000000 7 C 3.647752 0.000000 8 H 4.171301 1.087302 0.000000 9 C 3.011292 1.461758 2.181244 0.000000 10 H 3.210553 2.181244 2.446095 1.087303 0.000000 11 H 3.198148 3.444708 4.301696 2.128367 2.495690 12 H 4.977886 2.128368 2.495690 3.444708 4.301696 13 C 3.655103 2.918573 4.003878 2.502616 3.501080 14 H 4.648370 3.705496 4.765820 3.225379 4.140601 15 H 3.349028 3.687709 4.747825 3.204663 4.119538 16 C 4.222901 2.502615 3.501080 2.918572 4.003876 17 H 5.311122 3.225343 4.140569 3.705436 4.765749 18 H 4.221491 3.204696 4.119566 3.687765 4.747892 19 O 2.068624 4.470547 5.264406 4.071518 4.691511 20 O 3.322620 4.071179 4.691030 4.470380 5.264203 21 C 3.261917 4.800603 5.592691 4.800738 5.592897 22 H 3.927519 4.890977 5.800906 4.891168 5.801185 23 H 3.878398 5.808895 6.532451 5.809034 6.532671 11 12 13 14 15 11 H 0.000000 12 H 5.018660 0.000000 13 C 2.190472 3.541216 0.000000 14 H 2.502728 4.205757 1.109743 0.000000 15 H 2.498791 4.204116 1.113443 1.772976 0.000000 16 C 3.541214 2.190472 1.542650 2.177888 2.180238 17 H 4.205696 2.502757 2.177889 2.276387 2.885916 18 H 4.204174 2.498757 2.180236 2.885861 2.277693 19 O 3.747130 5.073817 3.286075 4.191248 2.451079 20 O 5.073954 3.746761 3.794347 4.783034 3.364732 21 C 4.761755 4.761298 3.619681 4.482128 2.808245 22 H 4.660185 4.659505 3.177950 3.851789 2.330067 23 H 5.707085 5.706612 4.692765 5.515392 3.814785 16 17 18 19 20 16 C 0.000000 17 H 1.109744 0.000000 18 H 1.113440 1.772974 0.000000 19 O 3.794186 4.782836 3.364493 0.000000 20 O 3.286180 4.191447 2.451368 2.332238 0.000000 21 C 3.619551 4.482019 2.808032 1.457181 1.457181 22 H 3.177692 3.851532 2.329553 2.084016 2.084016 23 H 4.692643 5.515289 3.814596 2.083490 2.083489 21 22 23 21 C 0.000000 22 H 1.097020 0.000000 23 H 1.098062 1.863230 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): 1.7560674 0.8710458 0.8388374 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 368.3794249069 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\EXO\TS_IRC_PM6.chk" B after Tr= -0.000455 0.000000 0.000149 Rot= 1.000000 0.000000 0.000012 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911065. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.567515040240E-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 0.000779386 0.000001034 -0.000131118 2 6 -0.000804071 0.000002116 0.000197286 3 6 -0.000804175 -0.000002146 0.000197500 4 6 0.000779299 -0.000000854 -0.000131185 5 1 0.000061710 -0.000000075 -0.000007708 6 1 0.000061696 0.000000101 -0.000007722 7 6 -0.000859501 -0.000000513 0.000228178 8 1 -0.000079731 -0.000000284 0.000023965 9 6 -0.000859675 0.000000387 0.000228352 10 1 -0.000079772 0.000000267 0.000024002 11 1 -0.000074570 0.000000556 0.000020610 12 1 -0.000074541 -0.000000554 0.000020571 13 6 -0.000596578 -0.000001516 0.000067346 14 1 -0.000032380 -0.000000241 0.000011399 15 1 -0.000051899 0.000002632 -0.000011826 16 6 -0.000596999 0.000001580 0.000067530 17 1 -0.000032507 0.000000214 0.000011407 18 1 -0.000051934 -0.000002570 -0.000011725 19 8 0.001224997 -0.000000700 -0.000341956 20 8 0.001225194 0.000000660 -0.000341825 21 6 0.000760811 -0.000000076 -0.000108263 22 1 0.000041637 -0.000000011 -0.000018926 23 1 0.000063602 -0.000000008 0.000014107 ------------------------------------------------------------------- Cartesian Forces: Max 0.001225194 RMS 0.000357076 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000051 at pt 45 Maximum DWI gradient std dev = 0.001812477 at pt 47 Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25765 NET REACTION COORDINATE UP TO THIS POINT = 8.24528 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.037944 0.672083 -1.248109 2 6 0 -1.583645 1.420427 0.351628 3 6 0 -1.583798 -1.420425 0.351389 4 6 0 1.038061 -0.672384 -1.247927 5 1 0 0.547967 1.449089 -1.793179 6 1 0 0.548225 -1.449623 -1.792788 7 6 0 -2.163245 0.730995 -0.642669 8 1 0 -2.661566 1.223245 -1.474310 9 6 0 -2.163334 -0.730763 -0.642785 10 1 0 -2.661735 -1.222820 -1.474493 11 1 0 -1.580458 -2.509336 0.370506 12 1 0 -1.580167 2.509335 0.370915 13 6 0 -0.886026 -0.771463 1.508841 14 1 0 -1.344077 -1.138504 2.450638 15 1 0 0.165118 -1.138562 1.519904 16 6 0 -0.885994 0.771194 1.509000 17 1 0 -1.344114 1.138061 2.450833 18 1 0 0.165160 1.138246 1.520231 19 8 0 1.888734 -1.166082 -0.243040 20 8 0 1.888537 1.166203 -0.243366 21 6 0 2.488658 0.000200 0.392009 22 1 0 2.211661 0.000324 1.453498 23 1 0 3.564459 0.000261 0.172205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.160998 0.000000 3 C 3.716250 2.840851 0.000000 4 C 1.344467 3.716419 3.160936 0.000000 5 H 1.068137 3.024035 4.168657 2.244580 0.000000 6 H 2.244580 4.169002 3.023883 1.068136 2.898712 7 C 3.258472 1.341595 2.439778 3.547416 3.031502 8 H 3.747175 2.129517 3.388768 4.163159 3.233231 9 C 3.547193 2.439777 1.341595 3.258609 3.664194 10 H 4.162876 3.388767 2.129517 3.747373 4.188418 11 H 4.426892 3.929809 1.089084 3.584739 4.988071 12 H 3.584862 1.089085 3.929810 4.427087 3.215024 13 C 3.658724 2.574916 1.499244 3.363286 4.229719 14 H 4.757414 3.318338 2.131617 4.423938 5.318407 15 H 3.420842 3.312320 2.122163 2.939428 4.221259 16 C 3.363482 1.499244 2.574915 3.658763 3.663356 17 H 4.424196 2.131612 3.318277 4.757446 4.657075 18 H 2.939858 2.122164 3.312377 3.420970 3.349903 19 O 2.261163 4.370478 3.532211 1.406122 3.322605 20 O 1.406120 3.531954 4.370525 2.261162 2.068592 21 C 2.290412 4.313042 4.313319 2.290413 3.261994 22 H 3.021184 4.199424 4.199843 3.021187 3.925265 23 H 2.975216 5.343411 5.343688 2.975216 3.880858 6 7 8 9 10 6 H 0.000000 7 C 3.664688 0.000000 8 H 4.189082 1.087318 0.000000 9 C 3.031802 1.461758 2.181242 0.000000 10 H 3.233666 2.181241 2.446065 1.087318 0.000000 11 H 3.214673 3.444693 4.301663 2.128338 2.495657 12 H 4.988488 2.128339 2.495657 3.444693 4.301662 13 C 3.663022 2.918503 4.003822 2.502532 3.501021 14 H 4.656637 3.706024 4.766430 3.225942 4.141254 15 H 3.349247 3.686900 4.746956 3.203937 4.118811 16 C 4.229754 2.502532 3.501021 2.918502 4.003820 17 H 5.318400 3.225901 4.141218 3.705955 4.766348 18 H 4.221363 3.203975 4.118845 3.686966 4.747035 19 O 2.068594 4.491897 5.284897 4.094943 4.714496 20 O 3.322603 4.094605 4.714013 4.491735 5.284703 21 C 3.261994 4.821288 5.612824 4.821425 5.613034 22 H 3.925270 4.905874 5.815147 4.906065 5.815428 23 H 3.880854 5.831344 6.555157 5.831485 6.555382 11 12 13 14 15 11 H 0.000000 12 H 5.018671 0.000000 13 C 2.190490 3.541234 0.000000 14 H 2.502400 4.205677 1.109735 0.000000 15 H 2.499434 4.203968 1.113457 1.773114 0.000000 16 C 3.541232 2.190491 1.542657 2.177951 2.179936 17 H 4.205607 2.502434 2.177952 2.276566 2.885727 18 H 4.204035 2.499395 2.179934 2.885662 2.276808 19 O 3.770420 5.091061 3.305164 4.208056 2.465681 20 O 5.091203 3.770047 3.810902 4.797825 3.375091 21 C 4.780788 4.780328 3.637481 4.497161 2.822723 22 H 4.674552 4.673872 3.192865 3.864517 2.343035 23 H 5.727789 5.727313 4.710517 5.530078 3.829978 16 17 18 19 20 16 C 0.000000 17 H 1.109736 0.000000 18 H 1.113453 1.773112 0.000000 19 O 3.810748 4.797639 3.374872 0.000000 20 O 3.305275 4.208270 2.465986 2.332284 0.000000 21 C 3.637358 4.497068 2.822530 1.457192 1.457192 22 H 3.192615 3.864280 2.342538 2.083993 2.083993 23 H 4.710402 5.529993 3.829806 2.083467 2.083466 21 22 23 21 C 0.000000 22 H 1.097035 0.000000 23 H 1.098026 1.863269 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7568141 0.8628772 0.8310889 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 367.8673015790 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\EXO\TS_IRC_PM6.chk" B after Tr= -0.000438 0.000000 0.000121 Rot= 1.000000 0.000000 0.000001 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911065. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.569562226202E-01 A.U. after 10 cycles NFock= 9 Conv=0.34D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=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 0.000667949 0.000001117 -0.000069873 2 6 -0.000707433 0.000001050 0.000149682 3 6 -0.000707543 -0.000001079 0.000149902 4 6 0.000667861 -0.000000939 -0.000069928 5 1 0.000051612 -0.000000150 -0.000001617 6 1 0.000051597 0.000000175 -0.000001629 7 6 -0.000805215 -0.000000076 0.000205678 8 1 -0.000076546 -0.000000350 0.000023355 9 6 -0.000805406 -0.000000051 0.000205858 10 1 -0.000076591 0.000000336 0.000023398 11 1 -0.000064028 0.000000373 0.000015310 12 1 -0.000063995 -0.000000373 0.000015268 13 6 -0.000502405 -0.000001571 0.000021130 14 1 -0.000025410 -0.000000014 0.000006975 15 1 -0.000044292 0.000002151 -0.000014590 16 6 -0.000502831 0.000001632 0.000021324 17 1 -0.000025541 -0.000000016 0.000006987 18 1 -0.000044324 -0.000002089 -0.000014487 19 8 0.001091362 -0.000000369 -0.000273967 20 8 0.001091562 0.000000336 -0.000273835 21 6 0.000722394 -0.000000072 -0.000114357 22 1 0.000046615 -0.000000010 -0.000015195 23 1 0.000060608 -0.000000010 0.000004610 ------------------------------------------------------------------- Cartesian Forces: Max 0.001091562 RMS 0.000317189 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000044 at pt 45 Maximum DWI gradient std dev = 0.001613775 at pt 71 Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25765 NET REACTION COORDINATE UP TO THIS POINT = 8.50292 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.047859 0.672083 -1.248817 2 6 0 -1.594340 1.420441 0.353668 3 6 0 -1.594494 -1.420440 0.353433 4 6 0 1.047974 -0.672381 -1.248636 5 1 0 0.556751 1.449069 -1.792925 6 1 0 0.557005 -1.449599 -1.792536 7 6 0 -2.175746 0.730994 -0.639527 8 1 0 -2.675993 1.223230 -1.470040 9 6 0 -2.175839 -0.730764 -0.639640 10 1 0 -2.676172 -1.222808 -1.470215 11 1 0 -1.591904 -2.509342 0.372977 12 1 0 -1.591606 2.509340 0.373379 13 6 0 -0.893410 -0.771465 1.508855 14 1 0 -1.348525 -1.138577 2.452043 15 1 0 0.157919 -1.138152 1.516648 16 6 0 -0.893384 0.771198 1.509017 17 1 0 -1.348586 1.138127 2.452236 18 1 0 0.157952 1.137847 1.516994 19 8 0 1.901160 -1.166099 -0.245967 20 8 0 1.900965 1.166219 -0.246291 21 6 0 2.499945 0.000198 0.390155 22 1 0 2.220944 0.000322 1.451128 23 1 0 3.576107 0.000259 0.172280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.179499 0.000000 3 C 3.732009 2.840881 0.000000 4 C 1.344464 3.732172 3.179443 0.000000 5 H 1.068152 3.039058 4.179568 2.244572 0.000000 6 H 2.244572 4.179905 3.038912 1.068151 2.898668 7 C 3.281209 1.341569 2.439772 3.568311 3.051638 8 H 3.770912 2.129501 3.388758 4.184530 3.256669 9 C 3.568095 2.439771 1.341569 3.281349 3.680867 10 H 4.184260 3.388757 2.129502 3.771118 4.206525 11 H 4.440724 3.929831 1.089080 3.601806 4.997686 12 H 3.601918 1.089081 3.929831 4.440908 3.229936 13 C 3.668394 2.574920 1.499229 3.373802 4.235031 14 H 4.766289 3.318460 2.131692 4.433460 5.324072 15 H 3.422973 3.311998 2.122194 2.942097 4.219722 16 C 3.374004 1.499229 2.574918 3.668439 3.669499 17 H 4.433728 2.131686 3.318390 4.766329 4.663517 18 H 2.942548 2.122196 3.312065 3.423124 3.348353 19 O 2.261137 4.389563 3.555779 1.406068 3.322592 20 O 1.406065 3.555522 4.389614 2.261137 2.068573 21 C 2.290461 4.333773 4.334051 2.290462 3.262065 22 H 3.019453 4.216343 4.216761 3.019456 3.923301 23 H 2.977063 5.365011 5.365288 2.977062 3.882988 6 7 8 9 10 6 H 0.000000 7 C 3.681351 0.000000 8 H 4.207172 1.087334 0.000000 9 C 3.051939 1.461758 2.181241 0.000000 10 H 3.257109 2.181240 2.446037 1.087334 0.000000 11 H 3.229600 3.444679 4.301634 2.128312 2.495630 12 H 4.998092 2.128312 2.495630 3.444678 4.301633 13 C 3.669162 2.918444 4.003776 2.502461 3.500973 14 H 4.663071 3.706399 4.766868 3.226339 4.141721 15 H 3.347681 3.686297 4.746313 3.203431 4.118324 16 C 4.235071 2.502461 3.500973 2.918442 4.003775 17 H 5.324068 3.226291 4.141679 3.706319 4.766773 18 H 4.219848 3.203476 4.118362 3.686375 4.746406 19 O 2.068574 4.513868 5.306371 4.119030 4.738561 20 O 3.322591 4.118692 4.738076 4.513712 5.306187 21 C 3.262065 4.843180 5.634400 4.843319 5.634617 22 H 3.923306 4.922967 5.831700 4.923159 5.831984 23 H 3.882984 5.854640 6.578878 5.854783 6.579109 11 12 13 14 15 11 H 0.000000 12 H 5.018682 0.000000 13 C 2.190508 3.541252 0.000000 14 H 2.502148 4.205619 1.109732 0.000000 15 H 2.500004 4.203820 1.113468 1.773228 0.000000 16 C 3.541250 2.190509 1.542663 2.178001 2.179659 17 H 4.205538 2.502186 2.178003 2.276704 2.885538 18 H 4.203898 2.499961 2.179656 2.885463 2.275999 19 O 3.793268 5.108019 3.323365 4.223798 2.479210 20 O 5.108167 3.792891 3.826707 4.811682 3.384714 21 C 4.800137 4.799673 3.655381 4.512086 2.837237 22 H 4.690270 4.689590 3.209079 3.878148 2.357221 23 H 5.748627 5.748147 4.728485 5.544932 3.845428 16 17 18 19 20 16 C 0.000000 17 H 1.109733 0.000000 18 H 1.113465 1.773227 0.000000 19 O 3.826560 4.811507 3.384520 0.000000 20 O 3.323483 4.224029 2.479532 2.332318 0.000000 21 C 3.655267 4.512012 2.837066 1.457204 1.457204 22 H 3.208838 3.877933 2.356743 2.083971 2.083971 23 H 4.728379 5.544867 3.845276 2.083451 2.083450 21 22 23 21 C 0.000000 22 H 1.097045 0.000000 23 H 1.097996 1.863309 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7581100 0.8548815 0.8233826 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 367.3692641646 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\EXO\TS_IRC_PM6.chk" B after Tr= -0.000418 0.000000 0.000090 Rot= 1.000000 0.000000 -0.000011 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911065. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.571385373578E-01 A.U. after 10 cycles NFock= 9 Conv=0.33D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.98D-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 0.000570189 0.000001166 -0.000017812 2 6 -0.000625010 -0.000000209 0.000110446 3 6 -0.000625142 0.000000178 0.000110680 4 6 0.000570112 -0.000000986 -0.000017872 5 1 0.000042796 -0.000000271 0.000003650 6 1 0.000042782 0.000000296 0.000003638 7 6 -0.000752139 0.000000619 0.000185149 8 1 -0.000073038 -0.000000462 0.000022819 9 6 -0.000752335 -0.000000746 0.000185335 10 1 -0.000073080 0.000000449 0.000022863 11 1 -0.000055524 0.000000336 0.000011205 12 1 -0.000055490 -0.000000335 0.000011163 13 6 -0.000418260 -0.000001775 -0.000019260 14 1 -0.000018621 0.000000192 0.000003084 15 1 -0.000037648 0.000001854 -0.000017567 16 6 -0.000418689 0.000001823 -0.000019058 17 1 -0.000018755 -0.000000220 0.000003101 18 1 -0.000037674 -0.000001791 -0.000017461 19 8 0.000971806 -0.000000029 -0.000215713 20 8 0.000972003 -0.000000001 -0.000215585 21 6 0.000684093 -0.000000071 -0.000117654 22 1 0.000050179 -0.000000008 -0.000012098 23 1 0.000057441 -0.000000010 -0.000003053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000972003 RMS 0.000282433 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000038 at pt 45 Maximum DWI gradient std dev = 0.001687499 at pt 96 Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25764 NET REACTION COORDINATE UP TO THIS POINT = 8.76056 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.057297 0.672083 -1.248760 2 6 0 -1.604923 1.420454 0.355321 3 6 0 -1.605080 -1.420453 0.355090 4 6 0 1.057411 -0.672378 -1.248579 5 1 0 0.564803 1.449053 -1.791670 6 1 0 0.565055 -1.449578 -1.791284 7 6 0 -2.188805 0.730992 -0.636380 8 1 0 -2.691428 1.223215 -1.465486 9 6 0 -2.188902 -0.730765 -0.636490 10 1 0 -2.691616 -1.222797 -1.465653 11 1 0 -1.603059 -2.509347 0.374966 12 1 0 -1.602754 2.509345 0.375359 13 6 0 -0.900240 -0.771467 1.508202 14 1 0 -1.352114 -1.138634 2.452926 15 1 0 0.151254 -1.137775 1.512418 16 6 0 -0.900222 0.771201 1.508369 17 1 0 -1.352202 1.138176 2.453118 18 1 0 0.151275 1.137482 1.512788 19 8 0 1.913552 -1.166111 -0.248505 20 8 0 1.913360 1.166231 -0.248827 21 6 0 2.511887 0.000197 0.388053 22 1 0 2.232019 0.000320 1.448804 23 1 0 3.588180 0.000257 0.170953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.196960 0.000000 3 C 3.746905 2.840907 0.000000 4 C 1.344461 3.747061 3.196910 0.000000 5 H 1.068169 3.052556 4.189396 2.244566 0.000000 6 H 2.244566 4.189725 3.052418 1.068168 2.898630 7 C 3.303886 1.341547 2.439768 3.589172 3.071264 8 H 3.795215 2.129491 3.388751 4.206437 3.280310 9 C 3.588965 2.439767 1.341547 3.304029 3.697153 10 H 4.206181 3.388750 2.129492 3.795430 4.224847 11 H 4.453704 3.929850 1.089077 3.617797 5.006283 12 H 3.617895 1.089078 3.929851 4.453876 3.243230 13 C 3.676497 2.574924 1.499216 3.382611 4.238658 14 H 4.773514 3.318553 2.131743 4.441210 5.327973 15 H 3.423537 3.311731 2.122269 2.942927 4.216598 16 C 3.382819 1.499217 2.574922 3.676549 3.673695 17 H 4.441489 2.131737 3.318471 4.773563 4.667952 18 H 2.943402 2.122271 3.311809 3.423714 3.344775 19 O 2.261114 4.408467 3.579076 1.406022 3.322583 20 O 1.406019 3.578818 4.408522 2.261113 2.068564 21 C 2.290506 4.355034 4.355313 2.290507 3.262133 22 H 3.017961 4.234927 4.235344 3.017964 3.921621 23 H 2.978641 5.386954 5.387233 2.978641 3.884805 6 7 8 9 10 6 H 0.000000 7 C 3.697625 0.000000 8 H 4.225476 1.087349 0.000000 9 C 3.071566 1.461757 2.181240 0.000000 10 H 3.280757 2.181239 2.446012 1.087350 0.000000 11 H 3.242910 3.444666 4.301608 2.128288 2.495606 12 H 5.006676 2.128288 2.495606 3.444665 4.301608 13 C 3.673354 2.918394 4.003740 2.502401 3.500935 14 H 4.667498 3.706666 4.767184 3.226617 4.142054 15 H 3.344084 3.685852 4.745843 3.203091 4.118015 16 C 4.238703 2.502401 3.500935 2.918392 4.003739 17 H 5.327972 3.226562 4.142006 3.706573 4.767074 18 H 4.216749 3.203144 4.118061 3.685942 4.745951 19 O 2.068566 4.536384 5.328767 4.143692 4.763636 20 O 3.322582 4.143355 4.763148 4.536235 5.328594 21 C 3.262133 4.866213 5.657372 4.866355 5.657595 22 H 3.921625 4.942223 5.850546 4.942416 5.850834 23 H 3.884801 5.878718 6.603562 5.878863 6.603800 11 12 13 14 15 11 H 0.000000 12 H 5.018692 0.000000 13 C 2.190526 3.541269 0.000000 14 H 2.501948 4.205574 1.109732 0.000000 15 H 2.500524 4.203680 1.113480 1.773322 0.000000 16 C 3.541267 2.190526 1.542669 2.178042 2.179405 17 H 4.205481 2.501992 2.178044 2.276811 2.885350 18 H 4.203770 2.500474 2.179402 2.885263 2.275256 19 O 3.815698 5.124703 3.340537 4.238285 2.491455 20 O 5.124860 3.815314 3.841636 4.824437 3.393441 21 C 4.819830 4.819362 3.673256 4.526715 2.851625 22 H 4.707375 4.706694 3.226489 3.892492 2.372528 23 H 5.769635 5.769151 4.746547 5.559764 3.860972 16 17 18 19 20 16 C 0.000000 17 H 1.109733 0.000000 18 H 1.113476 1.773321 0.000000 19 O 3.841498 4.824277 3.393274 0.000000 20 O 3.340663 4.238536 2.491797 2.332341 0.000000 21 C 3.673152 4.526663 2.851479 1.457218 1.457218 22 H 3.226258 3.892300 2.372072 2.083948 2.083949 23 H 4.746450 5.559722 3.860844 2.083444 2.083443 21 22 23 21 C 0.000000 22 H 1.097051 0.000000 23 H 1.097970 1.863351 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7599800 0.8470918 0.8157510 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 366.8880265891 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\EXO\TS_IRC_PM6.chk" B after Tr= -0.000395 0.000000 0.000058 Rot= 1.000000 0.000000 -0.000024 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911065. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.573015131670E-01 A.U. after 10 cycles NFock= 9 Conv=0.41D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.97D-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 0.000485009 0.000001189 0.000025989 2 6 -0.000554133 -0.000001676 0.000078023 3 6 -0.000554281 0.000001643 0.000078269 4 6 0.000484935 -0.000001007 0.000025927 5 1 0.000035195 -0.000000441 0.000008169 6 1 0.000035181 0.000000466 0.000008158 7 6 -0.000701315 0.000001515 0.000167003 8 1 -0.000069344 -0.000000617 0.000022431 9 6 -0.000701521 -0.000001642 0.000167196 10 1 -0.000069386 0.000000605 0.000022478 11 1 -0.000048531 0.000000389 0.000007992 12 1 -0.000048495 -0.000000388 0.000007948 13 6 -0.000344039 -0.000002109 -0.000053966 14 1 -0.000012275 0.000000396 -0.000000401 15 1 -0.000031989 0.000001692 -0.000020436 16 6 -0.000344467 0.000002146 -0.000053758 17 1 -0.000012414 -0.000000423 -0.000000377 18 1 -0.000032007 -0.000001627 -0.000020326 19 8 0.000865733 0.000000417 -0.000166593 20 8 0.000865921 -0.000000439 -0.000166465 21 6 0.000645835 -0.000000071 -0.000118492 22 1 0.000052453 -0.000000007 -0.000009794 23 1 0.000053933 -0.000000011 -0.000008975 ------------------------------------------------------------------- Cartesian Forces: Max 0.000865921 RMS 0.000252349 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 35 Maximum DWI gradient std dev = 0.002205909 at pt 13 Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25763 NET REACTION COORDINATE UP TO THIS POINT = 9.01819 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.066205 0.672083 -1.247910 2 6 0 -1.615378 1.420465 0.356589 3 6 0 -1.615538 -1.420465 0.356363 4 6 0 1.066317 -0.672374 -1.247731 5 1 0 0.572058 1.449038 -1.789375 6 1 0 0.572306 -1.449557 -1.788991 7 6 0 -2.202371 0.730991 -0.633241 8 1 0 -2.707818 1.223202 -1.460655 9 6 0 -2.202472 -0.730766 -0.633346 10 1 0 -2.708018 -1.222787 -1.460813 11 1 0 -1.613954 -2.509352 0.376502 12 1 0 -1.613640 2.509349 0.376884 13 6 0 -0.906448 -0.771470 1.506846 14 1 0 -1.354711 -1.138680 2.453274 15 1 0 0.145191 -1.137425 1.507107 16 6 0 -0.906439 0.771204 1.507017 17 1 0 -1.354829 1.138213 2.453464 18 1 0 0.145200 1.137145 1.507502 19 8 0 1.925865 -1.166118 -0.250643 20 8 0 1.925676 1.166237 -0.250963 21 6 0 2.524424 0.000196 0.385728 22 1 0 2.244797 0.000318 1.446547 23 1 0 3.600625 0.000254 0.168277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.213312 0.000000 3 C 3.760877 2.840930 0.000000 4 C 1.344458 3.761024 3.213270 0.000000 5 H 1.068187 3.064449 4.198072 2.244563 0.000000 6 H 2.244563 4.198393 3.064319 1.068186 2.898595 7 C 3.326391 1.341528 2.439764 3.609897 3.090258 8 H 3.819979 2.129487 3.388747 4.228787 3.304034 9 C 3.609698 2.439763 1.341529 3.326538 3.712945 10 H 4.228548 3.388745 2.129487 3.820204 4.243289 11 H 4.465814 3.929868 1.089074 3.632695 5.013833 12 H 3.632777 1.089075 3.929868 4.465972 3.254875 13 C 3.682918 2.574927 1.499205 3.389589 4.240484 14 H 4.778961 3.318623 2.131777 4.447050 5.329990 15 H 3.422384 3.311510 2.122379 2.941748 4.211746 16 C 3.389804 1.499206 2.574926 3.682977 3.675814 17 H 4.447343 2.131769 3.318530 4.779019 4.670245 18 H 2.942249 2.122382 3.311600 3.422591 3.338994 19 O 2.261093 4.427136 3.602039 1.405984 3.322579 20 O 1.405981 3.601779 4.427197 2.261092 2.068567 21 C 2.290548 4.376753 4.377034 2.290549 3.262200 22 H 3.016695 4.255088 4.255504 3.016698 3.920209 23 H 2.979971 5.409172 5.409453 2.979971 3.886335 6 7 8 9 10 6 H 0.000000 7 C 3.713406 0.000000 8 H 4.243897 1.087365 0.000000 9 C 3.090561 1.461757 2.181240 0.000000 10 H 3.304489 2.181239 2.445989 1.087365 0.000000 11 H 3.254576 3.444653 4.301586 2.128265 2.495586 12 H 5.014211 2.128266 2.495586 3.444653 4.301585 13 C 3.675467 2.918352 4.003712 2.502350 3.500906 14 H 4.669781 3.706855 4.767413 3.226812 4.142293 15 H 3.338281 3.685528 4.745507 3.202879 4.117844 16 C 4.240535 2.502351 3.500906 2.918351 4.003711 17 H 5.329994 3.226749 4.142238 3.706748 4.767285 18 H 4.211926 3.202941 4.117897 3.685633 4.745633 19 O 2.068568 4.559357 5.352008 4.168832 4.789633 20 O 3.322577 4.168494 4.789140 4.559215 5.351849 21 C 3.262201 4.890291 5.681657 4.890436 5.681887 22 H 3.920214 4.963538 5.871598 4.963733 5.871891 23 H 3.886331 5.903488 6.629138 5.903637 6.629384 11 12 13 14 15 11 H 0.000000 12 H 5.018701 0.000000 13 C 2.190543 3.541286 0.000000 14 H 2.501785 4.205539 1.109734 0.000000 15 H 2.501008 4.203553 1.113494 1.773398 0.000000 16 C 3.541284 2.190543 1.542674 2.178075 2.179173 17 H 4.205431 2.501836 2.178077 2.276894 2.885166 18 H 4.203657 2.500952 2.179169 2.885065 2.274571 19 O 3.837696 5.141103 3.356562 4.251364 2.502261 20 O 5.141269 3.837303 3.855584 4.835957 3.401147 21 C 4.839844 4.839370 3.690969 4.540867 2.865732 22 H 4.725823 4.725140 3.244940 3.907337 2.388823 23 H 5.790796 5.790305 4.764560 5.574383 3.876443 16 17 18 19 20 16 C 0.000000 17 H 1.109736 0.000000 18 H 1.113489 1.773397 0.000000 19 O 3.855454 4.835813 3.401009 0.000000 20 O 3.356697 4.251638 2.502626 2.332355 0.000000 21 C 3.690875 4.540839 2.865612 1.457233 1.457233 22 H 3.244720 3.907173 2.388388 2.083926 2.083926 23 H 4.764474 5.574367 3.876339 2.083444 2.083443 21 22 23 21 C 0.000000 22 H 1.097054 0.000000 23 H 1.097950 1.863396 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7624413 0.8395404 0.8082275 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 366.4261863162 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\EXO\TS_IRC_PM6.chk" B after Tr= -0.000370 0.000000 0.000025 Rot= 1.000000 0.000000 -0.000037 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911065. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.574478911008E-01 A.U. after 10 cycles NFock= 9 Conv=0.47D-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 0.000411450 0.000001195 0.000062248 2 6 -0.000492773 -0.000003351 0.000051217 3 6 -0.000492937 0.000003316 0.000051480 4 6 0.000411377 -0.000001009 0.000062185 5 1 0.000028743 -0.000000659 0.000011996 6 1 0.000028731 0.000000684 0.000011984 7 6 -0.000653319 0.000002580 0.000151425 8 1 -0.000065565 -0.000000814 0.000022238 9 6 -0.000653539 -0.000002709 0.000151626 10 1 -0.000065607 0.000000804 0.000022289 11 1 -0.000042671 0.000000501 0.000005451 12 1 -0.000042632 -0.000000500 0.000005404 13 6 -0.000279405 -0.000002565 -0.000083215 14 1 -0.000006536 0.000000609 -0.000003573 15 1 -0.000027308 0.000001631 -0.000022981 16 6 -0.000279831 0.000002589 -0.000083001 17 1 -0.000006680 -0.000000634 -0.000003541 18 1 -0.000027316 -0.000001565 -0.000022869 19 8 0.000772159 0.000001020 -0.000125777 20 8 0.000772343 -0.000001036 -0.000125649 21 6 0.000607684 -0.000000069 -0.000117280 22 1 0.000053611 -0.000000007 -0.000008324 23 1 0.000050020 -0.000000011 -0.000013333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000772343 RMS 0.000226452 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000028 at pt 37 Maximum DWI gradient std dev = 0.003037490 at pt 13 Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25763 NET REACTION COORDINATE UP TO THIS POINT = 9.27582 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.074541 0.672084 -1.246265 2 6 0 -1.625676 1.420474 0.357474 3 6 0 -1.625840 -1.420475 0.357253 4 6 0 1.074651 -0.672371 -1.246087 5 1 0 0.578473 1.449024 -1.786030 6 1 0 0.578718 -1.449537 -1.785650 7 6 0 -2.216383 0.730989 -0.630116 8 1 0 -2.725098 1.223189 -1.455551 9 6 0 -2.216489 -0.730768 -0.630216 10 1 0 -2.725311 -1.222779 -1.455699 11 1 0 -1.624594 -2.509356 0.377606 12 1 0 -1.624268 2.509353 0.377977 13 6 0 -0.911982 -0.771472 1.504767 14 1 0 -1.356230 -1.138717 2.453078 15 1 0 0.139780 -1.137102 1.500657 16 6 0 -0.911983 0.771208 1.504943 17 1 0 -1.356382 1.138240 2.453266 18 1 0 0.139776 1.136836 1.501081 19 8 0 1.938053 -1.166121 -0.252381 20 8 0 1.937867 1.166241 -0.252699 21 6 0 2.537472 0.000194 0.383214 22 1 0 2.259134 0.000316 1.444374 23 1 0 3.613370 0.000251 0.164345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.228503 0.000000 3 C 3.773875 2.840950 0.000000 4 C 1.344454 3.774013 3.228469 0.000000 5 H 1.068207 3.074686 4.205554 2.244560 0.000000 6 H 2.244560 4.205864 3.074566 1.068206 2.898561 7 C 3.348625 1.341514 2.439762 3.630392 3.108525 8 H 3.845097 2.129487 3.388745 4.251484 3.327731 9 C 3.630204 2.439761 1.341514 3.348778 3.728164 10 H 4.251263 3.388744 2.129487 3.845335 4.261764 11 H 4.477035 3.929883 1.089072 3.646480 5.020319 12 H 3.646545 1.089072 3.929883 4.477177 3.264857 13 C 3.687588 2.574930 1.499196 3.394662 4.240449 14 H 4.782549 3.318677 2.131797 4.450897 5.330058 15 H 3.419431 3.311329 2.122519 2.938462 4.205094 16 C 3.394885 1.499196 2.574929 3.687655 3.675785 17 H 4.451204 2.131788 3.318569 4.782619 4.670319 18 H 2.938994 2.122524 3.311432 3.419671 3.330918 19 O 2.261074 4.445510 3.624594 1.405952 3.322577 20 O 1.405950 3.624332 4.445576 2.261073 2.068580 21 C 2.290590 4.398825 4.399108 2.290591 3.262270 22 H 3.015637 4.276674 4.277090 3.015640 3.919041 23 H 2.981079 5.431568 5.431851 2.981079 3.887610 6 7 8 9 10 6 H 0.000000 7 C 3.728611 0.000000 8 H 4.262350 1.087380 0.000000 9 C 3.108832 1.461757 2.181240 0.000000 10 H 3.328196 2.181240 2.445969 1.087381 0.000000 11 H 3.264579 3.444642 4.301567 2.128245 2.495569 12 H 5.020680 2.128245 2.495570 3.444642 4.301566 13 C 3.675432 2.918317 4.003692 2.502309 3.500886 14 H 4.669844 3.706986 4.767576 3.226944 4.142461 15 H 3.330179 3.685304 4.745279 3.202770 4.117782 16 C 4.240506 2.502309 3.500886 2.918316 4.003691 17 H 5.330066 3.226871 4.142397 3.706863 4.767430 18 H 4.205305 3.202842 4.117844 3.685425 4.745424 19 O 2.068581 4.582690 5.376002 4.194343 4.816445 20 O 3.322576 4.194005 4.815946 4.582557 5.375858 21 C 3.262270 4.915286 5.707138 4.915434 5.707377 22 H 3.919046 4.986746 5.894705 4.986943 5.895004 23 H 3.887606 5.928842 6.655511 5.928995 6.655766 11 12 13 14 15 11 H 0.000000 12 H 5.018709 0.000000 13 C 2.190559 3.541302 0.000000 14 H 2.501650 4.205509 1.109738 0.000000 15 H 2.501468 4.203440 1.113511 1.773458 0.000000 16 C 3.541299 2.190560 1.542679 2.178102 2.178960 17 H 4.205385 2.501707 2.178105 2.276957 2.884986 18 H 4.203560 2.501403 2.178956 2.884870 2.273938 19 O 3.859225 5.157188 3.371353 4.262929 2.511528 20 O 5.157366 3.858822 3.868470 4.846146 3.407750 21 C 4.860110 4.859628 3.708381 4.554380 2.879419 22 H 4.745502 4.744816 3.264243 3.922466 2.405940 23 H 5.812046 5.811548 4.782374 5.588602 3.891675 16 17 18 19 20 16 C 0.000000 17 H 1.109739 0.000000 18 H 1.113506 1.773457 0.000000 19 O 3.868350 4.846020 3.407644 0.000000 20 O 3.371498 4.263228 2.511920 2.332362 0.000000 21 C 3.708298 4.554379 2.879328 1.457250 1.457249 22 H 3.264034 3.922332 2.405529 2.083902 2.083902 23 H 4.782300 5.588615 3.891599 2.083452 2.083451 21 22 23 21 C 0.000000 22 H 1.097056 0.000000 23 H 1.097934 1.863446 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7654995 0.8322559 0.8008443 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 365.9859738021 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\EXO\TS_IRC_PM6.chk" B after Tr= -0.000344 0.000000 -0.000008 Rot= 1.000000 0.000000 -0.000049 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911065. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.575800760705E-01 A.U. after 10 cycles NFock= 9 Conv=0.51D-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 0.000348618 0.000001183 0.000091528 2 6 -0.000439424 -0.000005216 0.000029141 3 6 -0.000439608 0.000005179 0.000029425 4 6 0.000348547 -0.000000989 0.000091463 5 1 0.000023377 -0.000000916 0.000015161 6 1 0.000023365 0.000000942 0.000015149 7 6 -0.000608337 0.000003794 0.000138400 8 1 -0.000061756 -0.000001049 0.000022247 9 6 -0.000608570 -0.000003925 0.000138609 10 1 -0.000061797 0.000001041 0.000022304 11 1 -0.000037687 0.000000653 0.000003431 12 1 -0.000037645 -0.000000652 0.000003381 13 6 -0.000223865 -0.000003122 -0.000107281 14 1 -0.000001490 0.000000836 -0.000006479 15 1 -0.000023559 0.000001640 -0.000025074 16 6 -0.000224286 0.000003128 -0.000107061 17 1 -0.000001638 -0.000000858 -0.000006436 18 1 -0.000023555 -0.000001573 -0.000024961 19 8 0.000689871 0.000001787 -0.000092326 20 8 0.000690047 -0.000001795 -0.000092194 21 6 0.000569816 -0.000000069 -0.000114453 22 1 0.000053837 -0.000000007 -0.000007632 23 1 0.000045738 -0.000000011 -0.000016342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000690047 RMS 0.000204225 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 45 Maximum DWI gradient std dev = 0.004184223 at pt 17 Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25763 NET REACTION COORDINATE UP TO THIS POINT = 9.53344 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.082286 0.672084 -1.243843 2 6 0 -1.635785 1.420482 0.357987 3 6 0 -1.635955 -1.420485 0.357773 4 6 0 1.082395 -0.672367 -1.243667 5 1 0 0.584039 1.449011 -1.781661 6 1 0 0.584281 -1.449516 -1.781285 7 6 0 -2.230776 0.730988 -0.627005 8 1 0 -2.743186 1.223177 -1.450179 9 6 0 -2.230888 -0.730769 -0.627101 10 1 0 -2.743414 -1.222772 -1.450314 11 1 0 -1.634966 -2.509360 0.378300 12 1 0 -1.634627 2.509356 0.378657 13 6 0 -0.916815 -0.771473 1.501969 14 1 0 -1.356633 -1.138746 2.452337 15 1 0 0.135045 -1.136803 1.493061 16 6 0 -0.916826 0.771211 1.502149 17 1 0 -1.356823 1.138258 2.452523 18 1 0 0.135027 1.136552 1.493516 19 8 0 1.950073 -1.166121 -0.253730 20 8 0 1.949890 1.166241 -0.254046 21 6 0 2.550933 0.000193 0.380545 22 1 0 2.274840 0.000314 1.442293 23 1 0 3.626330 0.000248 0.159286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.242510 0.000000 3 C 3.785876 2.840967 0.000000 4 C 1.344451 3.786003 3.242486 0.000000 5 H 1.068229 3.083266 4.211835 2.244557 0.000000 6 H 2.244558 4.212133 3.083157 1.068228 2.898526 7 C 3.370510 1.341502 2.439761 3.650586 3.126015 8 H 3.870467 2.129491 3.388746 4.274436 3.351315 9 C 3.650409 2.439760 1.341502 3.370669 3.742762 10 H 4.274236 3.388744 2.129491 3.870719 4.280205 11 H 4.487360 3.929895 1.089070 3.659149 5.025746 12 H 3.659192 1.089070 3.929896 4.487483 3.273192 13 C 3.690494 2.574933 1.499187 3.397819 4.238554 14 H 4.784263 3.318716 2.131806 4.452730 5.328173 15 H 3.414672 3.311184 2.122686 2.933062 4.196646 16 C 3.398050 1.499188 2.574932 3.690570 3.673612 17 H 4.453054 2.131796 3.318593 4.784346 4.668172 18 H 2.933627 2.122691 3.311303 3.414948 3.320547 19 O 2.261057 4.463530 3.646674 1.405928 3.322580 20 O 1.405925 3.646408 4.463604 2.261056 2.068602 21 C 2.290633 4.421125 4.421411 2.290634 3.262343 22 H 3.014761 4.299487 4.299904 3.014764 3.918088 23 H 2.981995 5.454026 5.454312 2.981994 3.888666 6 7 8 9 10 6 H 0.000000 7 C 3.743194 0.000000 8 H 4.280766 1.087396 0.000000 9 C 3.126326 1.461757 2.181242 0.000000 10 H 3.351792 2.181241 2.445949 1.087396 0.000000 11 H 3.272940 3.444632 4.301550 2.128225 2.495556 12 H 5.026088 2.128225 2.495556 3.444631 4.301549 13 C 3.673252 2.918290 4.003678 2.502275 3.500872 14 H 4.667684 3.707071 4.767687 3.227027 4.142572 15 H 3.319780 3.685164 4.745143 3.202746 4.117811 16 C 4.238618 2.502276 3.500873 2.918289 4.003677 17 H 5.328188 3.226943 4.142499 3.706931 4.767519 18 H 4.196892 3.202830 4.117882 3.685303 4.745310 19 O 2.068604 4.606284 5.400640 4.220115 4.843949 20 O 3.322578 4.219776 4.843443 4.606161 5.400513 21 C 3.262343 4.941049 5.733667 4.941201 5.733917 22 H 3.918093 5.011632 5.919660 5.011831 5.919965 23 H 3.888662 5.954655 6.682564 5.954812 6.682831 11 12 13 14 15 11 H 0.000000 12 H 5.018716 0.000000 13 C 2.190576 3.541317 0.000000 14 H 2.501535 4.205482 1.109742 0.000000 15 H 2.501908 4.203345 1.113532 1.773504 0.000000 16 C 3.541314 2.190576 1.542684 2.178123 2.178768 17 H 4.205340 2.501601 2.178126 2.277004 2.884811 18 H 4.203482 2.501834 2.178762 2.884678 2.273355 19 O 3.880239 5.172922 3.384859 4.272920 2.519219 20 O 5.173113 3.879824 3.880248 4.854953 3.413218 21 C 4.880534 4.880043 3.725364 4.567119 2.892571 22 H 4.766249 4.765558 3.284186 3.937669 2.423703 23 H 5.833295 5.832787 4.799845 5.602259 3.906522 16 17 18 19 20 16 C 0.000000 17 H 1.109744 0.000000 18 H 1.113527 1.773503 0.000000 19 O 3.880139 4.854846 3.413147 0.000000 20 O 3.385015 4.273248 2.519640 2.332362 0.000000 21 C 3.725294 4.567148 2.892511 1.457267 1.457267 22 H 3.283990 3.937569 2.423316 2.083877 2.083877 23 H 4.799784 5.602304 3.906476 2.083468 2.083467 21 22 23 21 C 0.000000 22 H 1.097058 0.000000 23 H 1.097922 1.863500 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7691469 0.8252592 0.7936293 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 365.5689791831 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\EXO\TS_IRC_PM6.chk" B after Tr= -0.000318 0.000000 -0.000039 Rot= 1.000000 0.000000 -0.000061 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911065. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.577001265372E-01 A.U. after 10 cycles NFock= 9 Conv=0.57D-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=4.11D-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 0.000295619 0.000001166 0.000114298 2 6 -0.000392927 -0.000007233 0.000011131 3 6 -0.000393128 0.000007192 0.000011442 4 6 0.000295552 -0.000000963 0.000114228 5 1 0.000019017 -0.000001199 0.000017680 6 1 0.000019006 0.000001226 0.000017666 7 6 -0.000566275 0.000005116 0.000127755 8 1 -0.000057942 -0.000001313 0.000022435 9 6 -0.000566525 -0.000005252 0.000127975 10 1 -0.000057982 0.000001308 0.000022497 11 1 -0.000033403 0.000000830 0.000001827 12 1 -0.000033358 -0.000000830 0.000001773 13 6 -0.000176834 -0.000003750 -0.000126439 14 1 0.000002822 0.000001075 -0.000009132 15 1 -0.000020662 0.000001693 -0.000026647 16 6 -0.000177242 0.000003740 -0.000126218 17 1 0.000002669 -0.000001094 -0.000009077 18 1 -0.000020644 -0.000001625 -0.000026534 19 8 0.000617556 0.000002679 -0.000065285 20 8 0.000617727 -0.000002681 -0.000065146 21 6 0.000532452 -0.000000066 -0.000110421 22 1 0.000053300 -0.000000006 -0.000007581 23 1 0.000041201 -0.000000011 -0.000018227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000617727 RMS 0.000185138 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 47 Maximum DWI gradient std dev = 0.005676384 at pt 17 Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25763 NET REACTION COORDINATE UP TO THIS POINT = 9.79108 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.089448 0.672085 -1.240693 2 6 0 -1.645679 1.420489 0.358147 3 6 0 -1.645856 -1.420493 0.357940 4 6 0 1.089555 -0.672362 -1.240519 5 1 0 0.588789 1.448997 -1.776334 6 1 0 0.589027 -1.449493 -1.775961 7 6 0 -2.245481 0.730986 -0.623905 8 1 0 -2.761987 1.223166 -1.444542 9 6 0 -2.245600 -0.730771 -0.623995 10 1 0 -2.762232 -1.222766 -1.444663 11 1 0 -1.645054 -2.509364 0.378609 12 1 0 -1.644699 2.509358 0.378950 13 6 0 -0.920944 -0.771475 1.498474 14 1 0 -1.355929 -1.138768 2.451063 15 1 0 0.130981 -1.136528 1.484359 16 6 0 -0.920966 0.771213 1.498661 17 1 0 -1.356160 1.138267 2.451248 18 1 0 0.130949 1.136294 1.484849 19 8 0 1.961888 -1.166120 -0.254711 20 8 0 1.961708 1.166239 -0.255023 21 6 0 2.564700 0.000191 0.377759 22 1 0 2.291701 0.000312 1.440309 23 1 0 3.639413 0.000245 0.153249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.255353 0.000000 3 C 3.796893 2.840982 0.000000 4 C 1.344447 3.797008 3.255341 0.000000 5 H 1.068252 3.090254 4.216957 2.244555 0.000000 6 H 2.244555 4.217242 3.090158 1.068251 2.898490 7 C 3.391998 1.341493 2.439761 3.670432 3.142725 8 H 3.895997 2.129499 3.388749 4.297561 3.374727 9 C 3.670268 2.439760 1.341493 3.392164 3.756732 10 H 4.297383 3.388747 2.129499 3.896265 4.298565 11 H 4.496806 3.929907 1.089068 3.670728 5.030154 12 H 3.670746 1.089068 3.929907 4.496907 3.279952 13 C 3.691691 2.574936 1.499180 3.399120 4.234874 14 H 4.784153 3.318742 2.131805 4.452607 5.324410 15 H 3.408173 3.311074 2.122877 2.925623 4.186483 16 C 3.399360 1.499180 2.574934 3.691776 3.669379 17 H 4.452949 2.131793 3.318601 4.784249 4.663886 18 H 2.926225 2.122883 3.311211 3.408488 3.307978 19 O 2.261041 4.481147 3.668223 1.405908 3.322585 20 O 1.405905 3.667951 4.481230 2.261041 2.068633 21 C 2.290676 4.443526 4.443818 2.290678 3.262419 22 H 3.014044 4.323302 4.323721 3.014047 3.917319 23 H 2.982744 5.476429 5.476720 2.982744 3.889535 6 7 8 9 10 6 H 0.000000 7 C 3.757148 0.000000 8 H 4.299097 1.087411 0.000000 9 C 3.143039 1.461758 2.181244 0.000000 10 H 3.375218 2.181243 2.445932 1.087411 0.000000 11 H 3.279728 3.444622 4.301535 2.128206 2.495544 12 H 5.030475 2.128207 2.495545 3.444622 4.301534 13 C 3.669012 2.918267 4.003670 2.502248 3.500865 14 H 4.663383 3.707116 4.767752 3.227066 4.142634 15 H 3.307180 3.685100 4.745090 3.202800 4.117922 16 C 4.234946 2.502248 3.500866 2.918267 4.003669 17 H 5.324430 3.226970 4.142551 3.706956 4.767560 18 H 4.186767 3.202895 4.118004 3.685259 4.745281 19 O 2.068635 4.630040 5.425806 4.246039 4.872012 20 O 3.322584 4.245699 4.871497 4.629928 5.425698 21 C 3.262420 4.967418 5.761080 4.967575 5.761341 22 H 3.917324 5.037945 5.946217 5.038147 5.946529 23 H 3.889531 5.980797 6.710171 5.980959 6.710450 11 12 13 14 15 11 H 0.000000 12 H 5.018723 0.000000 13 C 2.190591 3.541331 0.000000 14 H 2.501438 4.205457 1.109748 0.000000 15 H 2.502331 4.203267 1.113557 1.773535 0.000000 16 C 3.541329 2.190592 1.542689 2.178139 2.178595 17 H 4.205295 2.501513 2.178143 2.277035 2.884642 18 H 4.203424 2.502248 2.178588 2.884489 2.272822 19 O 3.900696 5.188269 3.397076 4.281340 2.525363 20 O 5.188476 3.900265 3.890910 4.862374 3.417565 21 C 4.901010 4.900506 3.741816 4.578990 2.905113 22 H 4.787872 4.787175 3.304562 3.952763 2.441937 23 H 5.854444 5.853925 4.816850 5.615224 3.920867 16 17 18 19 20 16 C 0.000000 17 H 1.109750 0.000000 18 H 1.113552 1.773534 0.000000 19 O 3.890812 4.862289 3.417530 0.000000 20 O 3.397244 4.281698 2.525814 2.332359 0.000000 21 C 3.741759 4.579052 2.905086 1.457286 1.457286 22 H 3.304379 3.952699 2.441575 2.083850 2.083851 23 H 4.816802 5.615305 3.920853 2.083489 2.083488 21 22 23 21 C 0.000000 22 H 1.097060 0.000000 23 H 1.097913 1.863559 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7733606 0.8185608 0.7866029 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 365.1759172525 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\EXO\TS_IRC_PM6.chk" B after Tr= -0.000292 0.000000 -0.000069 Rot= 1.000000 0.000000 -0.000072 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911065. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.578097520629E-01 A.U. after 10 cycles NFock= 9 Conv=0.65D-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 0.000251527 0.000001144 0.000130973 2 6 -0.000352341 -0.000009336 -0.000003323 3 6 -0.000352564 0.000009289 -0.000002985 4 6 0.000251462 -0.000000929 0.000130896 5 1 0.000015569 -0.000001487 0.000019559 6 1 0.000015556 0.000001515 0.000019545 7 6 -0.000526865 0.000006511 0.000119210 8 1 -0.000054134 -0.000001596 0.000022749 9 6 -0.000527127 -0.000006653 0.000119438 10 1 -0.000054174 0.000001594 0.000022819 11 1 -0.000029694 0.000001023 0.000000567 12 1 -0.000029647 -0.000001023 0.000000507 13 6 -0.000137673 -0.000004413 -0.000140955 14 1 0.000006387 0.000001318 -0.000011515 15 1 -0.000018510 0.000001765 -0.000027668 16 6 -0.000138065 0.000004383 -0.000140738 17 1 0.000006233 -0.000001333 -0.000011446 18 1 -0.000018477 -0.000001694 -0.000027556 19 8 0.000553946 0.000003631 -0.000043764 20 8 0.000554111 -0.000003626 -0.000043615 21 6 0.000495787 -0.000000064 -0.000105510 22 1 0.000052132 -0.000000007 -0.000007989 23 1 0.000036561 -0.000000011 -0.000019198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000554111 RMS 0.000168661 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000017 at pt 16 Maximum DWI gradient std dev = 0.007509124 at pt 17 Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25764 NET REACTION COORDINATE UP TO THIS POINT = 10.04872 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.096062 0.672086 -1.236887 2 6 0 -1.655340 1.420494 0.357981 3 6 0 -1.655525 -1.420500 0.357782 4 6 0 1.096168 -0.672357 -1.236715 5 1 0 0.592792 1.448982 -1.770146 6 1 0 0.593026 -1.449469 -1.769779 7 6 0 -2.260434 0.730985 -0.620806 8 1 0 -2.781398 1.223155 -1.438644 9 6 0 -2.260560 -0.730774 -0.620888 10 1 0 -2.781663 -1.222761 -1.438749 11 1 0 -1.654848 -2.509368 0.378563 12 1 0 -1.654474 2.509360 0.378885 13 6 0 -0.924397 -0.771477 1.494331 14 1 0 -1.354177 -1.138781 2.449282 15 1 0 0.127556 -1.136277 1.474631 16 6 0 -0.924430 0.771216 1.494523 17 1 0 -1.354452 1.138268 2.449465 18 1 0 0.127509 1.136060 1.475160 19 8 0 1.973473 -1.166116 -0.255351 20 8 0 1.973297 1.166236 -0.255661 21 6 0 2.578669 0.000189 0.374893 22 1 0 2.309490 0.000309 1.438419 23 1 0 3.652534 0.000241 0.146398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.267099 0.000000 3 C 3.806982 2.840994 0.000000 4 C 1.344443 3.807082 3.267101 0.000000 5 H 1.068276 3.095777 4.221011 2.244552 0.000000 6 H 2.244552 4.221279 3.095696 1.068275 2.898451 7 C 3.413076 1.341486 2.439761 3.689917 3.158702 8 H 3.921618 2.129509 3.388753 4.320794 3.397948 9 C 3.689767 2.439760 1.341486 3.413250 3.770112 10 H 4.320642 3.388752 2.129510 3.921904 4.316825 11 H 4.505423 3.929916 1.089067 3.681280 5.033624 12 H 3.681269 1.089067 3.929917 4.505498 3.285261 13 C 3.691298 2.574938 1.499173 3.398694 4.229552 14 H 4.782337 3.318754 2.131794 4.450653 5.318908 15 H 3.400075 3.310998 2.123090 2.916304 4.174756 16 C 3.398943 1.499173 2.574936 3.691392 3.663249 17 H 4.451015 2.131781 3.318595 4.782449 4.657619 18 H 2.916944 2.123097 3.311153 3.400431 3.293390 19 O 2.261028 4.498334 3.689209 1.405894 3.322592 20 O 1.405891 3.688930 4.498428 2.261027 2.068672 21 C 2.290721 4.465914 4.466211 2.290722 3.262499 22 H 3.013461 4.347890 4.348311 3.013465 3.916707 23 H 2.983354 5.498674 5.498970 2.983353 3.890246 6 7 8 9 10 6 H 0.000000 7 C 3.770510 0.000000 8 H 4.317326 1.087426 0.000000 9 C 3.159023 1.461759 2.181246 0.000000 10 H 3.398456 2.181246 2.445916 1.087426 0.000000 11 H 3.285071 3.444613 4.301521 2.128189 2.495535 12 H 5.033919 2.128189 2.495535 3.444613 4.301520 13 C 3.662875 2.918250 4.003667 2.502226 3.500863 14 H 4.657102 3.707123 4.767774 3.227064 4.142650 15 H 3.292559 3.685108 4.745114 3.202926 4.118108 16 C 4.229631 2.502227 3.500864 2.918249 4.003666 17 H 5.318935 3.226956 4.142556 3.706941 4.767556 18 H 4.175080 3.203034 4.118201 3.685289 4.745332 19 O 2.068674 4.653870 5.451385 4.272022 4.900505 20 O 3.322591 4.271679 4.899981 4.653770 5.451297 21 C 3.262500 4.994236 5.789204 4.994399 5.789478 22 H 3.916712 5.065421 5.974109 5.065627 5.974431 23 H 3.890242 6.007144 6.738202 6.007311 6.738495 11 12 13 14 15 11 H 0.000000 12 H 5.018728 0.000000 13 C 2.190607 3.541345 0.000000 14 H 2.501357 4.205432 1.109754 0.000000 15 H 2.502739 4.203209 1.113586 1.773551 0.000000 16 C 3.541342 2.190607 1.542693 2.178150 2.178440 17 H 4.205248 2.501441 2.178154 2.277049 2.884476 18 H 4.203387 2.502646 2.178433 2.884304 2.272337 19 O 3.920571 5.203208 3.408046 4.288244 2.530047 20 O 5.203434 3.920121 3.900491 4.868459 3.420853 21 C 4.921438 4.920920 3.757670 4.589948 2.917008 22 H 4.810171 4.809465 3.325178 3.967597 2.460483 23 H 5.875401 5.874867 4.833298 5.627415 3.934634 16 17 18 19 20 16 C 0.000000 17 H 1.109756 0.000000 18 H 1.113580 1.773551 0.000000 19 O 3.900404 4.868397 3.420857 0.000000 20 O 3.408226 4.288635 2.530530 2.332352 0.000000 21 C 3.757626 4.590045 2.917015 1.457305 1.457305 22 H 3.325008 3.967572 2.460146 2.083821 2.083822 23 H 4.833264 5.627533 3.934653 2.083516 2.083515 21 22 23 21 C 0.000000 22 H 1.097062 0.000000 23 H 1.097905 1.863622 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7781038 0.8121586 0.7797757 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 364.8064812743 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\EXO\TS_IRC_PM6.chk" B after Tr= -0.000267 0.000000 -0.000095 Rot= 1.000000 0.000000 -0.000081 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911065. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.579103228482E-01 A.U. after 10 cycles NFock= 9 Conv=0.76D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-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 0.000215378 0.000001118 0.000141945 2 6 -0.000316867 -0.000011446 -0.000014635 3 6 -0.000317107 0.000011396 -0.000014262 4 6 0.000215312 -0.000000891 0.000141869 5 1 0.000012921 -0.000001758 0.000020806 6 1 0.000012911 0.000001787 0.000020789 7 6 -0.000489731 0.000007927 0.000112417 8 1 -0.000050334 -0.000001884 0.000023123 9 6 -0.000490009 -0.000008075 0.000112657 10 1 -0.000050371 0.000001884 0.000023199 11 1 -0.000026467 0.000001219 -0.000000406 12 1 -0.000026417 -0.000001219 -0.000000471 13 6 -0.000105734 -0.000005069 -0.000151079 14 1 0.000009212 0.000001556 -0.000013594 15 1 -0.000016982 0.000001835 -0.000028130 16 6 -0.000106098 0.000005019 -0.000150862 17 1 0.000009055 -0.000001566 -0.000013514 18 1 -0.000016933 -0.000001767 -0.000028022 19 8 0.000497860 0.000004562 -0.000026970 20 8 0.000498020 -0.000004547 -0.000026803 21 6 0.000459961 -0.000000062 -0.000099959 22 1 0.000050438 -0.000000008 -0.000008664 23 1 0.000031982 -0.000000010 -0.000019437 ------------------------------------------------------------------- Cartesian Forces: Max 0.000498020 RMS 0.000154289 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000015 at pt 16 Maximum DWI gradient std dev = 0.009623154 at pt 34 Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 10.30637 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.102191 0.672087 -1.232517 2 6 0 -1.664764 1.420498 0.357526 3 6 0 -1.664957 -1.420506 0.357337 4 6 0 1.102294 -0.672351 -1.232348 5 1 0 0.596152 1.448967 -1.763225 6 1 0 0.596382 -1.449443 -1.762864 7 6 0 -2.275575 0.730983 -0.617691 8 1 0 -2.801320 1.223145 -1.432490 9 6 0 -2.275710 -0.730777 -0.617766 10 1 0 -2.801606 -1.222757 -1.432577 11 1 0 -1.664346 -2.509371 0.378200 12 1 0 -1.663950 2.509362 0.378501 13 6 0 -0.927228 -0.771479 1.489600 14 1 0 -1.351472 -1.138786 2.447031 15 1 0 0.124710 -1.136052 1.463992 16 6 0 -0.927272 0.771218 1.489799 17 1 0 -1.351792 1.138260 2.447212 18 1 0 0.124649 1.135850 1.464561 19 8 0 1.984816 -1.166111 -0.255689 20 8 0 1.984643 1.166231 -0.255994 21 6 0 2.592745 0.000187 0.371978 22 1 0 2.327984 0.000306 1.436615 23 1 0 3.665618 0.000237 0.138898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.277864 0.000000 3 C 3.816240 2.841004 0.000000 4 C 1.344438 3.816323 3.277883 0.000000 5 H 1.068302 3.100022 4.224130 2.244549 0.000000 6 H 2.244549 4.224381 3.099959 1.068301 2.898409 7 C 3.433771 1.341481 2.439762 3.709063 3.174046 8 H 3.947283 2.129522 3.388759 4.344095 3.420993 9 C 3.708930 2.439761 1.341481 3.433954 3.782982 10 H 4.343971 3.388757 2.129523 3.947591 4.334997 11 H 4.513293 3.929924 1.089065 3.690909 5.036268 12 H 3.690866 1.089066 3.929925 4.513340 3.289299 13 C 3.689491 2.574940 1.499166 3.396732 4.222788 14 H 4.778995 3.318753 2.131774 4.447061 5.311870 15 H 3.390574 3.310956 2.123325 2.905329 4.161671 16 C 3.396991 1.499167 2.574938 3.689595 3.655452 17 H 4.447443 2.131759 3.318573 4.779122 4.649603 18 H 2.906009 2.123334 3.311131 3.390973 3.277035 19 O 2.261016 4.515087 3.709631 1.405882 3.322602 20 O 1.405879 3.709344 4.515193 2.261015 2.068718 21 C 2.290765 4.488193 4.488498 2.290767 3.262582 22 H 3.012992 4.373032 4.373457 3.012996 3.916227 23 H 2.983844 5.520680 5.520984 2.983843 3.890824 6 7 8 9 10 6 H 0.000000 7 C 3.783360 0.000000 8 H 4.335464 1.087441 0.000000 9 C 3.174373 1.461760 2.181250 0.000000 10 H 3.421520 2.181249 2.445902 1.087441 0.000000 11 H 3.289148 3.444604 4.301509 2.128171 2.495526 12 H 5.036534 2.128171 2.495526 3.444604 4.301508 13 C 3.655071 2.918237 4.003667 2.502209 3.500866 14 H 4.649070 3.707092 4.767752 3.227021 4.142620 15 H 3.276170 3.685186 4.745215 3.203121 4.118368 16 C 4.222875 2.502210 3.500867 2.918237 4.003667 17 H 5.311904 3.226899 4.142514 3.706887 4.767506 18 H 4.162036 3.203243 4.118472 3.685390 4.745461 19 O 2.068720 4.677707 5.477271 4.297988 4.929311 20 O 3.322601 4.297642 4.928775 4.677620 5.477207 21 C 3.262582 5.021360 5.817875 5.021530 5.818164 22 H 3.916233 5.093802 6.003070 5.094012 6.003402 23 H 3.890820 6.033589 6.766539 6.033764 6.766848 11 12 13 14 15 11 H 0.000000 12 H 5.018733 0.000000 13 C 2.190621 3.541358 0.000000 14 H 2.501290 4.205406 1.109762 0.000000 15 H 2.503132 4.203170 1.113617 1.773552 0.000000 16 C 3.541355 2.190621 1.542697 2.178154 2.178305 17 H 4.205200 2.501385 2.178159 2.277046 2.884315 18 H 4.203370 2.503027 2.178296 2.884120 2.271902 19 O 3.939866 5.217738 3.417860 4.293746 2.533416 20 O 5.217986 3.939393 3.909068 4.873306 3.423187 21 C 4.941735 4.941200 3.772898 4.599995 2.928264 22 H 4.832951 4.832236 3.345872 3.982068 2.479208 23 H 5.896093 5.895542 4.849142 5.638798 3.947791 16 17 18 19 20 16 C 0.000000 17 H 1.109764 0.000000 18 H 1.113611 1.773552 0.000000 19 O 3.908993 4.873269 3.423230 0.000000 20 O 3.418052 4.294171 2.533932 2.332342 0.000000 21 C 3.772868 4.600128 2.928305 1.457325 1.457325 22 H 3.345717 3.982084 2.478896 2.083791 2.083792 23 H 4.849122 5.638955 3.947843 2.083546 2.083545 21 22 23 21 C 0.000000 22 H 1.097064 0.000000 23 H 1.097899 1.863688 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7833277 0.8060373 0.7731477 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 364.4593141600 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\EXO\TS_IRC_PM6.chk" B after Tr= -0.000245 0.000000 -0.000119 Rot= 1.000000 0.000000 -0.000089 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911065. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.580028929492E-01 A.U. after 10 cycles NFock= 9 Conv=0.80D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-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 0.000186192 0.000001091 0.000147641 2 6 -0.000285786 -0.000013488 -0.000023139 3 6 -0.000286044 0.000013428 -0.000022735 4 6 0.000186136 -0.000000848 0.000147550 5 1 0.000010960 -0.000001991 0.000021430 6 1 0.000010948 0.000002021 0.000021412 7 6 -0.000454464 0.000009310 0.000106999 8 1 -0.000046540 -0.000002164 0.000023485 9 6 -0.000454753 -0.000009463 0.000107245 10 1 -0.000046575 0.000002166 0.000023568 11 1 -0.000023647 0.000001410 -0.000001132 12 1 -0.000023594 -0.000001410 -0.000001202 13 6 -0.000080351 -0.000005679 -0.000157031 14 1 0.000011307 0.000001777 -0.000015332 15 1 -0.000015954 0.000001893 -0.000028045 16 6 -0.000080684 0.000005611 -0.000156832 17 1 0.000011155 -0.000001781 -0.000015240 18 1 -0.000015890 -0.000001827 -0.000027942 19 8 0.000448242 0.000005395 -0.000014219 20 8 0.000448395 -0.000005371 -0.000014035 21 6 0.000425045 -0.000000062 -0.000093929 22 1 0.000048288 -0.000000009 -0.000009424 23 1 0.000027614 -0.000000009 -0.000019093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000454753 RMS 0.000141552 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 14 Maximum DWI gradient std dev = 0.011952056 at pt 34 Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 10.56405 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.107918 0.672089 -1.227689 2 6 0 -1.673961 1.420501 0.356824 3 6 0 -1.674166 -1.420511 0.356648 4 6 0 1.108020 -0.672344 -1.227524 5 1 0 0.599002 1.448951 -1.755718 6 1 0 0.599228 -1.449414 -1.755364 7 6 0 -2.290859 0.730982 -0.614545 8 1 0 -2.821655 1.223135 -1.426086 9 6 0 -2.291004 -0.730781 -0.614611 10 1 0 -2.821965 -1.222755 -1.426153 11 1 0 -1.673562 -2.509374 0.377562 12 1 0 -1.673141 2.509363 0.377839 13 6 0 -0.929513 -0.771480 1.484359 14 1 0 -1.347942 -1.138782 2.444358 15 1 0 0.122361 -1.135851 1.452576 16 6 0 -0.929568 0.771220 1.484564 17 1 0 -1.348310 1.138242 2.444536 18 1 0 0.122285 1.135666 1.453186 19 8 0 1.995922 -1.166105 -0.255767 20 8 0 1.995754 1.166226 -0.256067 21 6 0 2.606851 0.000185 0.369044 22 1 0 2.346973 0.000303 1.434886 23 1 0 3.678609 0.000233 0.130916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.287804 0.000000 3 C 3.824800 2.841013 0.000000 4 C 1.344433 3.824863 3.287843 0.000000 5 H 1.068327 3.103225 4.226487 2.244545 0.000000 6 H 2.244545 4.226718 3.103184 1.068327 2.898365 7 C 3.454142 1.341477 2.439764 3.727927 3.188895 8 H 3.972979 2.129537 3.388766 4.367449 3.443915 9 C 3.727812 2.439763 1.341477 3.454336 3.795457 10 H 4.367356 3.388764 2.129537 3.973309 4.353119 11 H 4.520528 3.929931 1.089064 3.699754 5.038231 12 H 3.699674 1.089065 3.929931 4.520542 3.292290 13 C 3.686492 2.574941 1.499160 3.393475 4.214828 14 H 4.774352 3.318737 2.131743 4.442075 5.303545 15 H 3.379911 3.310949 2.123582 2.892974 4.147474 16 C 3.393743 1.499161 2.574939 3.686606 3.646268 17 H 4.442476 2.131727 3.318536 4.774495 4.640118 18 H 2.893694 2.123591 3.311144 3.380352 3.259213 19 O 2.261005 4.531428 3.729520 1.405874 3.322613 20 O 1.405871 3.729222 4.531549 2.261004 2.068768 21 C 2.290810 4.510299 4.510614 2.290812 3.262666 22 H 3.012617 4.398533 4.398962 3.012621 3.915857 23 H 2.984234 5.542400 5.542713 2.984233 3.891291 6 7 8 9 10 6 H 0.000000 7 C 3.795813 0.000000 8 H 4.353549 1.087455 0.000000 9 C 3.189231 1.461762 2.181254 0.000000 10 H 3.444462 2.181254 2.445890 1.087455 0.000000 11 H 3.292183 3.444596 4.301499 2.128154 2.495517 12 H 5.038465 2.128154 2.495518 3.444596 4.301498 13 C 3.645881 2.918228 4.003671 2.502197 3.500871 14 H 4.639572 3.707020 4.767685 3.226937 4.142541 15 H 3.258313 3.685334 4.745392 3.203385 4.118700 16 C 4.214922 2.502198 3.500872 2.918227 4.003670 17 H 5.303587 3.226800 4.142423 3.706791 4.767410 18 H 4.147880 3.203521 4.118816 3.685563 4.745666 19 O 2.068770 4.701505 5.503378 4.323889 4.958331 20 O 3.322611 4.323539 4.957783 4.701434 5.503339 21 C 3.262667 5.048670 5.846946 5.048848 5.847252 22 H 3.915863 5.122846 6.032843 5.123061 6.033186 23 H 3.891287 6.060054 6.795085 6.060237 6.795412 11 12 13 14 15 11 H 0.000000 12 H 5.018737 0.000000 13 C 2.190635 3.541370 0.000000 14 H 2.501239 4.205380 1.109771 0.000000 15 H 2.503509 4.203151 1.113649 1.773536 0.000000 16 C 3.541367 2.190635 1.542701 2.178153 2.178187 17 H 4.205149 2.501345 2.178158 2.277024 2.884156 18 H 4.203374 2.503392 2.178178 2.883939 2.271518 19 O 3.958610 5.231878 3.426651 4.298005 2.535663 20 O 5.232151 3.958111 3.916756 4.877054 3.424708 21 C 4.961844 4.961288 3.787514 4.609182 2.938930 22 H 4.856039 4.855312 3.366520 3.996116 2.498011 23 H 5.916477 5.915905 4.864374 5.649388 3.960351 16 17 18 19 20 16 C 0.000000 17 H 1.109773 0.000000 18 H 1.113643 1.773537 0.000000 19 O 3.916692 4.877042 3.424790 0.000000 20 O 3.426855 4.298465 2.536210 2.332331 0.000000 21 C 3.787497 4.609353 2.939004 1.457345 1.457345 22 H 3.366378 3.996175 2.497723 2.083759 2.083760 23 H 4.864368 5.649585 3.960435 2.083579 2.083578 21 22 23 21 C 0.000000 22 H 1.097067 0.000000 23 H 1.097894 1.863758 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7889740 0.8001695 0.7667083 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 364.1320889749 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\EXO\TS_IRC_PM6.chk" B after Tr= -0.000226 0.000000 -0.000138 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=911065. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.580882363751E-01 A.U. after 10 cycles NFock= 9 Conv=0.86D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.89D-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 0.000163012 0.000001065 0.000148492 2 6 -0.000258462 -0.000015379 -0.000029140 3 6 -0.000258734 0.000015311 -0.000028699 4 6 0.000162961 -0.000000805 0.000148383 5 1 0.000009567 -0.000002167 0.000021458 6 1 0.000009557 0.000002199 0.000021436 7 6 -0.000420651 0.000010603 0.000102576 8 1 -0.000042747 -0.000002421 0.000023766 9 6 -0.000420957 -0.000010763 0.000102831 10 1 -0.000042777 0.000002426 0.000023855 11 1 -0.000021172 0.000001587 -0.000001648 12 1 -0.000021118 -0.000001589 -0.000001722 13 6 -0.000060861 -0.000006210 -0.000159053 14 1 0.000012706 0.000001973 -0.000016694 15 1 -0.000015309 0.000001924 -0.000027440 16 6 -0.000061150 0.000006128 -0.000158876 17 1 0.000012560 -0.000001969 -0.000016595 18 1 -0.000015229 -0.000001864 -0.000027347 19 8 0.000404149 0.000006066 -0.000004938 20 8 0.000404290 -0.000006034 -0.000004727 21 6 0.000391055 -0.000000061 -0.000087512 22 1 0.000045740 -0.000000010 -0.000010119 23 1 0.000023571 -0.000000010 -0.000018289 ------------------------------------------------------------------- Cartesian Forces: Max 0.000420957 RMS 0.000130043 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 16 Maximum DWI gradient std dev = 0.014405966 at pt 25 Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 10.82173 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.113347 0.672092 -1.222521 2 6 0 -1.682958 1.420503 0.355925 3 6 0 -1.683176 -1.420516 0.355762 4 6 0 1.113446 -0.672337 -1.222359 5 1 0 0.601493 1.448935 -1.747783 6 1 0 0.601715 -1.449383 -1.747438 7 6 0 -2.306250 0.730980 -0.611347 8 1 0 -2.842320 1.223126 -1.419438 9 6 0 -2.306406 -0.730785 -0.611403 10 1 0 -2.842655 -1.222754 -1.419482 11 1 0 -1.682523 -2.509378 0.376696 12 1 0 -1.682074 2.509364 0.376944 13 6 0 -0.931348 -0.771482 1.478693 14 1 0 -1.343740 -1.138767 2.441319 15 1 0 0.120408 -1.135677 1.440533 16 6 0 -0.931413 0.771222 1.478903 17 1 0 -1.344153 1.138216 2.441494 18 1 0 0.120321 1.135507 1.441183 19 8 0 2.006813 -1.166098 -0.255633 20 8 0 2.006648 1.166220 -0.255927 21 6 0 2.620923 0.000183 0.366116 22 1 0 2.366267 0.000299 1.433220 23 1 0 3.691468 0.000229 0.122609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.297109 0.000000 3 C 3.832822 2.841020 0.000000 4 C 1.344429 3.832863 3.297170 0.000000 5 H 1.068354 3.105658 4.228281 2.244540 0.000000 6 H 2.244541 4.228489 3.105641 1.068353 2.898319 7 C 3.474283 1.341474 2.439766 3.746593 3.203423 8 H 3.998714 2.129552 3.388774 4.390866 3.466793 9 C 3.746497 2.439765 1.341474 3.474489 3.807679 10 H 4.390807 3.388772 2.129552 3.999069 4.371254 11 H 4.527265 3.929936 1.089063 3.707983 5.039681 12 H 3.707860 1.089064 3.929937 4.527242 3.294488 13 C 3.682559 2.574942 1.499155 3.389203 4.205948 14 H 4.768669 3.318705 2.131701 4.435973 5.294215 15 H 3.368355 3.310976 2.123859 2.879549 4.132436 16 C 3.389478 1.499155 2.574939 3.682680 3.636014 17 H 4.436393 2.131684 3.318483 4.768828 4.629485 18 H 2.880307 2.123870 3.311192 3.368835 3.240257 19 O 2.260995 4.547408 3.748940 1.405868 3.322625 20 O 1.405864 3.748628 4.547545 2.260994 2.068822 21 C 2.290855 4.532197 4.532523 2.290857 3.262752 22 H 3.012320 4.424225 4.424660 3.012324 3.915578 23 H 2.984540 5.563818 5.564142 2.984540 3.891665 6 7 8 9 10 6 H 0.000000 7 C 3.808011 0.000000 8 H 4.371644 1.087469 0.000000 9 C 3.203768 1.461765 2.181259 0.000000 10 H 3.467363 2.181259 2.445880 1.087469 0.000000 11 H 3.294431 3.444588 4.301489 2.128136 2.495509 12 H 5.039878 2.128137 2.495509 3.444588 4.301488 13 C 3.635623 2.918221 4.003678 2.502187 3.500879 14 H 4.628927 3.706906 4.767570 3.226808 4.142413 15 H 3.239325 3.685552 4.745644 3.203717 4.119103 16 C 4.206049 2.502188 3.500880 2.918221 4.003677 17 H 5.294264 3.226657 4.142283 3.706653 4.767266 18 H 4.132880 3.203868 4.119232 3.685805 4.745948 19 O 2.068824 4.725246 5.529640 4.349704 4.987494 20 O 3.322623 4.349350 4.986932 4.725191 5.529630 21 C 3.262753 5.076075 5.876293 5.076262 5.876617 22 H 3.915585 5.152336 6.063195 5.152556 6.063550 23 H 3.891660 6.086486 6.823765 6.086678 6.824111 11 12 13 14 15 11 H 0.000000 12 H 5.018742 0.000000 13 C 2.190649 3.541382 0.000000 14 H 2.501203 4.205350 1.109781 0.000000 15 H 2.503869 4.203152 1.113681 1.773502 0.000000 16 C 3.541379 2.190649 1.542704 2.178145 2.178087 17 H 4.205095 2.501321 2.178151 2.276982 2.883999 18 H 4.203399 2.503740 2.178077 2.883759 2.271184 19 O 3.976863 5.245670 3.434588 4.301221 2.537012 20 O 5.245971 3.976333 3.923699 4.879877 3.425582 21 C 4.981732 4.981153 3.801569 4.617600 2.949090 22 H 4.879284 4.878543 3.387031 4.009723 2.516819 23 H 5.936536 5.935940 4.879030 5.659244 3.972364 16 17 18 19 20 16 C 0.000000 17 H 1.109784 0.000000 18 H 1.113674 1.773504 0.000000 19 O 3.923646 4.879891 3.425700 0.000000 20 O 3.434801 4.301713 2.537588 2.332319 0.000000 21 C 3.801564 4.617808 2.949193 1.457366 1.457366 22 H 3.386902 4.009824 2.516552 2.083725 2.083726 23 H 4.879036 5.659481 3.972478 2.083614 2.083613 21 22 23 21 C 0.000000 22 H 1.097069 0.000000 23 H 1.097889 1.863829 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7949771 0.7945178 0.7604381 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 363.8216677698 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\EXO\TS_IRC_PM6.chk" B after Tr= -0.000209 0.000000 -0.000155 Rot= 1.000000 0.000000 -0.000100 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911065. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.581668930191E-01 A.U. after 10 cycles NFock= 9 Conv=0.90D-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 0.000144899 0.000001040 0.000144980 2 6 -0.000234317 -0.000017063 -0.000032912 3 6 -0.000234604 0.000016985 -0.000032437 4 6 0.000144852 -0.000000760 0.000144856 5 1 0.000008635 -0.000002276 0.000020925 6 1 0.000008626 0.000002310 0.000020899 7 6 -0.000387932 0.000011774 0.000098798 8 1 -0.000038951 -0.000002647 0.000023906 9 6 -0.000388235 -0.000011943 0.000099051 10 1 -0.000038979 0.000002656 0.000024000 11 1 -0.000018992 0.000001745 -0.000001977 12 1 -0.000018938 -0.000001747 -0.000002058 13 6 -0.000046586 -0.000006641 -0.000157409 14 1 0.000013454 0.000002133 -0.000017659 15 1 -0.000014939 0.000001928 -0.000026359 16 6 -0.000046819 0.000006547 -0.000157260 17 1 0.000013318 -0.000002124 -0.000017555 18 1 -0.000014848 -0.000001873 -0.000026277 19 8 0.000364742 0.000006533 0.000001382 20 8 0.000364871 -0.000006492 0.000001631 21 6 0.000357963 -0.000000065 -0.000080771 22 1 0.000042840 -0.000000011 -0.000010630 23 1 0.000019939 -0.000000007 -0.000017122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000388235 RMS 0.000119420 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 10 Maximum DWI gradient std dev = 0.016981329 at pt 144 Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 11.07943 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.118591 0.672096 -1.217130 2 6 0 -1.691793 1.420505 0.354878 3 6 0 -1.692025 -1.420521 0.354730 4 6 0 1.118689 -0.672329 -1.216974 5 1 0 0.603789 1.448919 -1.739585 6 1 0 0.604007 -1.449351 -1.739252 7 6 0 -2.321726 0.730978 -0.608077 8 1 0 -2.863240 1.223117 -1.412551 9 6 0 -2.321894 -0.730790 -0.608121 10 1 0 -2.863602 -1.222756 -1.412571 11 1 0 -1.691267 -2.509382 0.375651 12 1 0 -1.690786 2.509364 0.375867 13 6 0 -0.932842 -0.771484 1.472692 14 1 0 -1.339029 -1.138740 2.437977 15 1 0 0.118741 -1.135529 1.428016 16 6 0 -0.932915 0.771224 1.472907 17 1 0 -1.339487 1.138179 2.438148 18 1 0 0.118645 1.135371 1.428704 19 8 0 2.017521 -1.166091 -0.255336 20 8 0 2.017360 1.166215 -0.255621 21 6 0 2.634919 0.000180 0.363216 22 1 0 2.385693 0.000293 1.431603 23 1 0 3.704175 0.000225 0.114129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.305992 0.000000 3 C 3.840489 2.841025 0.000000 4 C 1.344425 3.840505 3.306079 0.000000 5 H 1.068380 3.107616 4.229729 2.244536 0.000000 6 H 2.244536 4.229911 3.107629 1.068379 2.898270 7 C 3.494309 1.341471 2.439768 3.765167 3.217824 8 H 4.024524 2.129567 3.388783 4.414378 3.489732 9 C 3.765092 2.439767 1.341471 3.494529 3.819812 10 H 4.414354 3.388781 2.129567 4.024906 4.389486 11 H 4.533658 3.929941 1.089062 3.715787 5.040799 12 H 3.715616 1.089063 3.929942 4.533593 3.296173 13 C 3.677967 2.574942 1.499149 3.384215 4.196445 14 H 4.762230 3.318656 2.131649 4.429062 5.284180 15 H 3.356189 3.311037 2.124156 2.865384 4.116837 16 C 3.384495 1.499150 2.574939 3.678095 3.625029 17 H 4.429497 2.131629 3.318413 4.762404 4.618045 18 H 2.866175 2.124168 3.311274 3.356707 3.220518 19 O 2.260985 4.563096 3.767977 1.405862 3.322637 20 O 1.405859 3.767650 4.563252 2.260985 2.068877 21 C 2.290898 4.553881 4.554220 2.290900 3.262837 22 H 3.012084 4.449969 4.450410 3.012089 3.915371 23 H 2.984779 5.584946 5.585283 2.984778 3.891962 6 7 8 9 10 6 H 0.000000 7 C 3.820119 0.000000 8 H 4.389832 1.087482 0.000000 9 C 3.218180 1.461768 2.181265 0.000000 10 H 3.490327 2.181264 2.445873 1.087482 0.000000 11 H 3.296174 3.444580 4.301481 2.128118 2.495499 12 H 5.040955 2.128119 2.495500 3.444580 4.301480 13 C 3.624636 2.918217 4.003686 2.502180 3.500889 14 H 4.617479 3.706749 4.767406 3.226633 4.142234 15 H 3.219558 3.685838 4.745972 3.204117 4.119577 16 C 4.196552 2.502181 3.500890 2.918216 4.003684 17 H 5.284236 3.226468 4.142092 3.706471 4.767073 18 H 4.117318 3.204282 4.119717 3.686115 4.746304 19 O 2.068880 4.748933 5.556014 4.375439 5.016749 20 O 3.322636 4.375080 5.016172 4.748896 5.556033 21 C 3.262838 5.103510 5.905818 5.103706 5.906160 22 H 3.915378 5.182083 6.093916 5.182309 6.094282 23 H 3.891957 6.112861 6.852529 6.113063 6.852896 11 12 13 14 15 11 H 0.000000 12 H 5.018746 0.000000 13 C 2.190662 3.541393 0.000000 14 H 2.501184 4.205318 1.109794 0.000000 15 H 2.504211 4.203172 1.113711 1.773450 0.000000 16 C 3.541390 2.190661 1.542708 2.178130 2.178004 17 H 4.205039 2.501312 2.178137 2.276919 2.883842 18 H 4.203443 2.504070 2.177993 2.883579 2.270900 19 O 3.994707 5.259176 3.441865 4.303617 2.537711 20 O 5.259508 3.994143 3.930068 4.881971 3.425991 21 C 5.001394 5.000789 3.815144 4.625370 2.958849 22 H 4.902561 4.901806 3.407345 4.022902 2.535582 23 H 5.956283 5.955661 4.893174 5.668458 3.983914 16 17 18 19 20 16 C 0.000000 17 H 1.109796 0.000000 18 H 1.113704 1.773453 0.000000 19 O 3.930024 4.882010 3.426142 0.000000 20 O 3.442085 4.304138 2.538311 2.332306 0.000000 21 C 3.815150 4.625613 2.958980 1.457387 1.457386 22 H 3.407227 4.023044 2.535334 2.083690 2.083691 23 H 4.893191 5.668733 3.984054 2.083650 2.083649 21 22 23 21 C 0.000000 22 H 1.097071 0.000000 23 H 1.097885 1.863902 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8012664 0.7890377 0.7543107 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 363.5243045371 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\EXO\TS_IRC_PM6.chk" B after Tr= -0.000197 0.000000 -0.000167 Rot= 1.000000 0.000000 -0.000103 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911065. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.582392207702E-01 A.U. after 10 cycles NFock= 9 Conv=0.93D-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 0.000130952 0.000001017 0.000137654 2 6 -0.000212835 -0.000018487 -0.000034718 3 6 -0.000213131 0.000018400 -0.000034208 4 6 0.000130911 -0.000000719 0.000137512 5 1 0.000008061 -0.000002312 0.000019884 6 1 0.000008052 0.000002345 0.000019855 7 6 -0.000355993 0.000012783 0.000095335 8 1 -0.000035159 -0.000002836 0.000023857 9 6 -0.000356295 -0.000012957 0.000095585 10 1 -0.000035181 0.000002845 0.000023954 11 1 -0.000017062 0.000001877 -0.000002149 12 1 -0.000017010 -0.000001882 -0.000002232 13 6 -0.000036811 -0.000006953 -0.000152422 14 1 0.000013613 0.000002254 -0.000018220 15 1 -0.000014755 0.000001902 -0.000024859 16 6 -0.000036985 0.000006853 -0.000152313 17 1 0.000013493 -0.000002238 -0.000018116 18 1 -0.000014656 -0.000001855 -0.000024792 19 8 0.000329264 0.000006771 0.000005200 20 8 0.000329383 -0.000006723 0.000005491 21 6 0.000325745 -0.000000068 -0.000073742 22 1 0.000039637 -0.000000013 -0.000010879 23 1 0.000016763 -0.000000007 -0.000015679 ------------------------------------------------------------------- Cartesian Forces: Max 0.000356295 RMS 0.000109419 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 16 Maximum DWI gradient std dev = 0.019723406 at pt 191 Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 11.33715 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.123774 0.672101 -1.211640 2 6 0 -1.700513 1.420505 0.353735 3 6 0 -1.700762 -1.420525 0.353605 4 6 0 1.123870 -0.672321 -1.211491 5 1 0 0.606059 1.448904 -1.731293 6 1 0 0.606274 -1.449316 -1.730973 7 6 0 -2.337273 0.730976 -0.604714 8 1 0 -2.884351 1.223109 -1.405436 9 6 0 -2.337454 -0.730796 -0.604746 10 1 0 -2.884741 -1.222759 -1.405430 11 1 0 -1.699844 -2.509386 0.374477 12 1 0 -1.699329 2.509365 0.374658 13 6 0 -0.934109 -0.771485 1.466448 14 1 0 -1.333982 -1.138701 2.434399 15 1 0 0.117244 -1.135407 1.415179 16 6 0 -0.934189 0.771225 1.466666 17 1 0 -1.334479 1.138134 2.434564 18 1 0 0.117142 1.135259 1.415901 19 8 0 2.028091 -1.166084 -0.254927 20 8 0 2.027934 1.166209 -0.255202 21 6 0 2.648807 0.000177 0.360364 22 1 0 2.405095 0.000286 1.430025 23 1 0 3.716725 0.000221 0.105625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.314681 0.000000 3 C 3.847997 2.841030 0.000000 4 C 1.344421 3.847985 3.314798 0.000000 5 H 1.068406 3.109409 4.231058 2.244531 0.000000 6 H 2.244531 4.231211 3.109455 1.068405 2.898220 7 C 3.514353 1.341469 2.439770 3.783773 3.232307 8 H 4.050461 2.129582 3.388792 4.438030 3.512852 9 C 3.783720 2.439769 1.341469 3.514587 3.832032 10 H 4.438044 3.388790 2.129582 4.050871 4.407908 11 H 4.539873 3.929946 1.089061 3.723368 5.041778 12 H 3.723143 1.089062 3.929947 4.539763 3.297639 13 C 3.673007 2.574942 1.499143 3.378827 4.186621 14 H 4.755331 3.318590 2.131585 4.421658 5.273751 15 H 3.343705 3.311131 2.124471 2.850814 4.100962 16 C 3.379107 1.499144 2.574939 3.673140 3.613663 17 H 4.422104 2.131564 3.318327 4.755517 4.606152 18 H 2.851631 2.124484 3.311387 3.344254 3.200350 19 O 2.260976 4.578581 3.786740 1.405856 3.322649 20 O 1.405853 3.786395 4.578757 2.260976 2.068934 21 C 2.290939 4.575365 4.575718 2.290941 3.262922 22 H 3.011895 4.475650 4.476098 3.011900 3.915221 23 H 2.984963 5.605822 5.606174 2.984963 3.892197 6 7 8 9 10 6 H 0.000000 7 C 3.832310 0.000000 8 H 4.408207 1.087495 0.000000 9 C 3.232676 1.461772 2.181272 0.000000 10 H 3.513473 2.181271 2.445868 1.087495 0.000000 11 H 3.297704 3.444572 4.301473 2.128099 2.495488 12 H 5.041889 2.128100 2.495489 3.444572 4.301472 13 C 3.613273 2.918214 4.003694 2.502174 3.500899 14 H 4.605583 3.706547 4.767192 3.226413 4.142004 15 H 3.199369 3.686192 4.746371 3.204582 4.120118 16 C 4.186733 2.502176 3.500900 2.918213 4.003693 17 H 5.273815 3.226234 4.141851 3.706246 4.766831 18 H 4.101475 3.204760 4.120270 3.686491 4.746731 19 O 2.068937 4.772588 5.582473 4.401117 5.046067 20 O 3.322648 4.400752 5.045475 4.772569 5.582523 21 C 3.262922 5.130930 5.935440 5.131136 5.935802 22 H 3.915228 5.211922 6.124817 5.212153 6.125194 23 H 3.892192 6.139176 6.881350 6.139389 6.881738 11 12 13 14 15 11 H 0.000000 12 H 5.018751 0.000000 13 C 2.190674 3.541404 0.000000 14 H 2.501181 4.205282 1.109808 0.000000 15 H 2.504534 4.203211 1.113737 1.773380 0.000000 16 C 3.541401 2.190673 1.542710 2.178109 2.177937 17 H 4.204980 2.501320 2.178116 2.276835 2.883684 18 H 4.203504 2.504381 2.177925 2.883400 2.270666 19 O 4.012246 5.272472 3.448691 4.305434 2.538017 20 O 5.272839 4.011643 3.936043 4.883548 3.426126 21 C 5.020844 5.020211 3.828338 4.632631 2.968333 22 H 4.925766 4.924995 3.427425 4.035686 2.554267 23 H 5.975754 5.975101 4.906896 5.677145 3.995103 16 17 18 19 20 16 C 0.000000 17 H 1.109811 0.000000 18 H 1.113730 1.773383 0.000000 19 O 3.936008 4.883612 3.426306 0.000000 20 O 3.448915 4.305979 2.538635 2.332293 0.000000 21 C 3.828353 4.632907 2.968484 1.457407 1.457407 22 H 3.427318 4.035866 2.554035 2.083654 2.083655 23 H 4.906922 5.677453 3.995264 2.083686 2.083685 21 22 23 21 C 0.000000 22 H 1.097073 0.000000 23 H 1.097880 1.863976 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8077668 0.7836803 0.7482960 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 363.2358686221 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\EXO\TS_IRC_PM6.chk" B after Tr= -0.000189 0.000000 -0.000175 Rot= 1.000000 0.000000 -0.000105 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911065. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.583054497926E-01 A.U. after 10 cycles NFock= 9 Conv=0.94D-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 0.000120293 0.000000991 0.000127126 2 6 -0.000193546 -0.000019617 -0.000034822 3 6 -0.000193831 0.000019522 -0.000034288 4 6 0.000120254 -0.000000674 0.000126970 5 1 0.000007746 -0.000002272 0.000018404 6 1 0.000007737 0.000002306 0.000018370 7 6 -0.000324633 0.000013605 0.000091899 8 1 -0.000031381 -0.000002981 0.000023588 9 6 -0.000324940 -0.000013784 0.000092147 10 1 -0.000031397 0.000002991 0.000023685 11 1 -0.000015345 0.000001982 -0.000002179 12 1 -0.000015293 -0.000001989 -0.000002268 13 6 -0.000030786 -0.000007144 -0.000144494 14 1 0.000013264 0.000002333 -0.000018391 15 1 -0.000014677 0.000001851 -0.000023017 16 6 -0.000030886 0.000007045 -0.000144430 17 1 0.000013162 -0.000002311 -0.000018293 18 1 -0.000014577 -0.000001814 -0.000022966 19 8 0.000297053 0.000006768 0.000006965 20 8 0.000297150 -0.000006721 0.000007310 21 6 0.000294375 -0.000000069 -0.000066464 22 1 0.000036187 -0.000000015 -0.000010814 23 1 0.000014070 -0.000000005 -0.000014038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000324940 RMS 0.000099853 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 9 Maximum DWI gradient std dev = 0.022498710 at pt 191 Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25772 NET REACTION COORDINATE UP TO THIS POINT = 11.59486 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.129020 0.672107 -1.206173 2 6 0 -1.709173 1.420505 0.352549 3 6 0 -1.709440 -1.420530 0.352440 4 6 0 1.129114 -0.672312 -1.206031 5 1 0 0.608475 1.448891 -1.723074 6 1 0 0.608687 -1.449279 -1.722772 7 6 0 -2.352884 0.730973 -0.601240 8 1 0 -2.905597 1.223101 -1.398103 9 6 0 -2.353078 -0.730803 -0.601258 10 1 0 -2.906014 -1.222764 -1.398068 11 1 0 -1.708312 -2.509391 0.373229 12 1 0 -1.707760 2.509365 0.373370 13 6 0 -0.935267 -0.771486 1.460055 14 1 0 -1.328766 -1.138649 2.430653 15 1 0 0.115801 -1.135309 1.402169 16 6 0 -0.935351 0.771227 1.460274 17 1 0 -1.329298 1.138080 2.430811 18 1 0 0.115697 1.135169 1.402919 19 8 0 2.038572 -1.166077 -0.254455 20 8 0 2.038417 1.166204 -0.254717 21 6 0 2.662564 0.000174 0.357582 22 1 0 2.424331 0.000277 1.428479 23 1 0 3.729125 0.000217 0.097239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.323409 0.000000 3 C 3.855549 2.841035 0.000000 4 C 1.344419 3.855505 3.323560 0.000000 5 H 1.068432 3.111351 4.232501 2.244526 0.000000 6 H 2.244527 4.232622 3.111437 1.068431 2.898170 7 C 3.534553 1.341467 2.439773 3.802538 3.247086 8 H 4.076587 2.129596 3.388802 4.461880 3.536281 9 C 3.802509 2.439771 1.341467 3.534803 3.844519 10 H 4.461934 3.388799 2.129596 4.077026 4.426624 11 H 4.546085 3.929950 1.089060 3.730940 5.042815 12 H 3.730655 1.089061 3.929951 4.545924 3.299186 13 C 3.667971 2.574941 1.499137 3.373354 4.176784 14 H 4.748268 3.318508 2.131510 4.414081 5.263242 15 H 3.331187 3.311255 2.124802 2.836173 4.085090 16 C 3.373631 1.499138 2.574938 3.668106 3.602268 17 H 4.414533 2.131488 3.318225 4.748466 4.594163 18 H 2.837007 2.124816 3.311529 3.331759 3.180108 19 O 2.260967 4.593957 3.805346 1.405850 3.322661 20 O 1.405846 3.804979 4.594155 2.260967 2.068990 21 C 2.290978 4.596677 4.597047 2.290980 3.263004 22 H 3.011739 4.501169 4.501623 3.011744 3.915112 23 H 2.985107 5.626498 5.626867 2.985107 3.892384 6 7 8 9 10 6 H 0.000000 7 C 3.844767 0.000000 8 H 4.426874 1.087507 0.000000 9 C 3.247468 1.461776 2.181279 0.000000 10 H 3.536928 2.181279 2.445865 1.087507 0.000000 11 H 3.299324 3.444564 4.301466 2.128080 2.495475 12 H 5.042876 2.128081 2.495477 3.444564 4.301464 13 C 3.601886 2.918212 4.003704 2.502170 3.500909 14 H 4.593599 3.706303 4.766931 3.226148 4.141725 15 H 3.179114 3.686606 4.746837 3.205106 4.120721 16 C 4.176899 2.502171 3.500911 2.918211 4.003702 17 H 5.263313 3.225957 4.141561 3.705980 4.766544 18 H 4.085628 3.205296 4.120882 3.686926 4.747222 19 O 2.068992 4.796243 5.609002 4.426773 5.075430 20 O 3.322660 4.426402 5.074824 4.796243 5.609084 21 C 3.263005 5.158307 5.965098 5.158523 5.965480 22 H 3.915119 5.241704 6.155728 5.241940 6.156117 23 H 3.892379 6.165445 6.910211 6.165669 6.910622 11 12 13 14 15 11 H 0.000000 12 H 5.018756 0.000000 13 C 2.190685 3.541414 0.000000 14 H 2.501195 4.205242 1.109825 0.000000 15 H 2.504836 4.203267 1.113760 1.773292 0.000000 16 C 3.541411 2.190685 1.542713 2.178081 2.177883 17 H 4.204919 2.501344 2.178089 2.276729 2.883524 18 H 4.203580 2.504672 2.177871 2.883220 2.270478 19 O 4.029593 5.285645 3.455280 4.306915 2.538188 20 O 5.286047 4.028947 3.941812 4.884822 3.426176 21 C 5.040111 5.039446 3.841262 4.639532 2.977664 22 H 4.948810 4.948025 3.447247 4.048116 2.572850 23 H 5.994999 5.994313 4.920299 5.685428 4.006042 16 17 18 19 20 16 C 0.000000 17 H 1.109828 0.000000 18 H 1.113753 1.773296 0.000000 19 O 3.941784 4.884909 3.426378 0.000000 20 O 3.455502 4.307477 2.538813 2.332281 0.000000 21 C 3.841282 4.639835 2.977830 1.457428 1.457428 22 H 3.447149 4.048332 2.572629 2.083616 2.083617 23 H 4.920331 5.685766 4.006217 2.083722 2.083721 21 22 23 21 C 0.000000 22 H 1.097075 0.000000 23 H 1.097876 1.864051 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8144001 0.7783963 0.7423630 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 362.9520826047 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\EXO\TS_IRC_PM6.chk" B after Tr= -0.000184 0.000000 -0.000180 Rot= 1.000000 0.000000 -0.000105 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911065. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.583657354636E-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=3.88D-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 0.000112054 0.000000953 0.000114091 2 6 -0.000176001 -0.000020430 -0.000033515 3 6 -0.000176285 0.000020321 -0.000032952 4 6 0.000112024 -0.000000624 0.000113916 5 1 0.000007594 -0.000002157 0.000016571 6 1 0.000007586 0.000002190 0.000016532 7 6 -0.000293776 0.000014201 0.000088265 8 1 -0.000027642 -0.000003079 0.000023081 9 6 -0.000294067 -0.000014382 0.000088496 10 1 -0.000027653 0.000003090 0.000023176 11 1 -0.000013802 0.000002055 -0.000002095 12 1 -0.000013754 -0.000002063 -0.000002187 13 6 -0.000027686 -0.000007216 -0.000134144 14 1 0.000012508 0.000002373 -0.000018203 15 1 -0.000014639 0.000001781 -0.000020925 16 6 -0.000027729 0.000007128 -0.000134123 17 1 0.000012428 -0.000002345 -0.000018116 18 1 -0.000014540 -0.000001757 -0.000020890 19 8 0.000267504 0.000006538 0.000007147 20 8 0.000267594 -0.000006487 0.000007542 21 6 0.000263882 -0.000000072 -0.000058988 22 1 0.000032554 -0.000000017 -0.000010413 23 1 0.000011847 -0.000000004 -0.000012264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294067 RMS 0.000090612 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 8 Maximum DWI gradient std dev = 0.025306516 at pt 191 Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25772 NET REACTION COORDINATE UP TO THIS POINT = 11.85259 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.134448 0.672115 -1.200846 2 6 0 -1.717825 1.420504 0.351372 3 6 0 -1.718113 -1.420535 0.351287 4 6 0 1.134542 -0.672302 -1.200714 5 1 0 0.611203 1.448879 -1.715095 6 1 0 0.611411 -1.449241 -1.714815 7 6 0 -2.368553 0.730970 -0.597639 8 1 0 -2.926924 1.223093 -1.390565 9 6 0 -2.368760 -0.730811 -0.597641 10 1 0 -2.927370 -1.222772 -1.390501 11 1 0 -1.716730 -2.509397 0.371960 12 1 0 -1.716138 2.509365 0.372056 13 6 0 -0.936426 -0.771487 1.453601 14 1 0 -1.323540 -1.138586 2.426809 15 1 0 0.114302 -1.135234 1.389122 16 6 0 -0.936513 0.771228 1.453819 17 1 0 -1.324099 1.138019 2.426959 18 1 0 0.114200 1.135097 1.389894 19 8 0 2.049010 -1.166071 -0.253967 20 8 0 2.048858 1.166200 -0.254212 21 6 0 2.676169 0.000170 0.354894 22 1 0 2.443261 0.000266 1.426963 23 1 0 3.741383 0.000212 0.089113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.332407 0.000000 3 C 3.863341 2.841039 0.000000 4 C 1.344417 3.863264 3.332596 0.000000 5 H 1.068457 3.113754 4.234287 2.244523 0.000000 6 H 2.244523 4.234372 3.113885 1.068456 2.898120 7 C 3.555045 1.341464 2.439775 3.821589 3.262369 8 H 4.102965 2.129609 3.388811 4.485986 3.560146 9 C 3.821587 2.439774 1.341464 3.555312 3.857451 10 H 4.486082 3.388809 2.129609 4.103433 4.445737 11 H 4.552467 3.929954 1.089059 3.738713 5.044107 12 H 3.738362 1.089059 3.929955 4.552251 3.301113 13 C 3.663141 2.574940 1.499131 3.368106 4.167232 14 H 4.741332 3.318409 2.131426 4.406645 5.252959 15 H 3.318907 3.311406 2.125145 2.821781 4.069486 16 C 3.368375 1.499132 2.574937 3.663276 3.591191 17 H 4.407095 2.131403 3.318110 4.741538 4.582427 18 H 2.822622 2.125159 3.311696 3.319494 3.160131 19 O 2.260958 4.609322 3.823911 1.405842 3.322672 20 O 1.405838 3.823521 4.609544 2.260957 2.069043 21 C 2.291014 4.617852 4.618239 2.291016 3.263082 22 H 3.011603 4.526434 4.526895 3.011608 3.915028 23 H 2.985223 5.647032 5.647420 2.985222 3.892536 6 7 8 9 10 6 H 0.000000 7 C 3.857667 0.000000 8 H 4.445934 1.087518 0.000000 9 C 3.262766 1.461780 2.181287 0.000000 10 H 3.560820 2.181287 2.445865 1.087519 0.000000 11 H 3.301333 3.444557 4.301459 2.128060 2.495460 12 H 5.044113 2.128061 2.495462 3.444556 4.301457 13 C 3.590824 2.918210 4.003713 2.502165 3.500919 14 H 4.581877 3.706019 4.766625 3.225844 4.141402 15 H 3.159136 3.687073 4.747360 3.205680 4.121375 16 C 4.167348 2.502167 3.500920 2.918209 4.003711 17 H 5.253037 3.225642 4.141229 3.705678 4.766215 18 H 4.070042 3.205880 4.121545 3.687411 4.747767 19 O 2.069046 4.819932 5.635591 4.452444 5.104829 20 O 3.322671 4.452066 5.104209 4.819953 5.635706 21 C 3.263083 5.185616 5.994734 5.185843 5.995135 22 H 3.915036 5.271289 6.186490 5.271531 6.186889 23 H 3.892531 6.191685 6.939107 6.191920 6.939540 11 12 13 14 15 11 H 0.000000 12 H 5.018762 0.000000 13 C 2.190697 3.541424 0.000000 14 H 2.501225 4.205199 1.109843 0.000000 15 H 2.505118 4.203337 1.113777 1.773188 0.000000 16 C 3.541420 2.190696 1.542715 2.178047 2.177842 17 H 4.204856 2.501382 2.178055 2.276605 2.883363 18 H 4.203668 2.504944 2.177829 2.883041 2.270331 19 O 4.046864 5.298781 3.461838 4.308296 2.538462 20 O 5.299222 4.046172 3.947554 4.885999 3.426318 21 C 5.059227 5.058530 3.854019 4.646211 2.986961 22 H 4.971615 4.970816 3.466785 4.060229 2.591301 23 H 6.014078 6.013356 4.933483 5.693429 4.016837 16 17 18 19 20 16 C 0.000000 17 H 1.109847 0.000000 18 H 1.113770 1.773193 0.000000 19 O 3.947532 4.886108 3.426535 0.000000 20 O 3.462053 4.308864 2.539086 2.332270 0.000000 21 C 3.854042 4.646536 2.987135 1.457449 1.457449 22 H 3.466694 4.060476 2.591088 2.083579 2.083580 23 H 4.933517 5.693789 4.017020 2.083758 2.083756 21 22 23 21 C 0.000000 22 H 1.097077 0.000000 23 H 1.097870 1.864125 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8210859 0.7731389 0.7364824 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 362.6687852128 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\EXO\TS_IRC_PM6.chk" B after Tr= -0.000184 0.000000 -0.000181 Rot= 1.000000 0.000000 -0.000103 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911065. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.584202060513E-01 A.U. after 10 cycles NFock= 9 Conv=0.74D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.84D-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 0.000105420 0.000000924 0.000099359 2 6 -0.000159807 -0.000020913 -0.000031096 3 6 -0.000160068 0.000020800 -0.000030523 4 6 0.000105395 -0.000000582 0.000099167 5 1 0.000007522 -0.000001979 0.000014475 6 1 0.000007513 0.000002012 0.000014432 7 6 -0.000263454 0.000014580 0.000084254 8 1 -0.000023981 -0.000003129 0.000022331 9 6 -0.000263739 -0.000014761 0.000084478 10 1 -0.000023987 0.000003140 0.000022423 11 1 -0.000012405 0.000002099 -0.000001922 12 1 -0.000012361 -0.000002110 -0.000002014 13 6 -0.000026661 -0.000007189 -0.000121991 14 1 0.000011460 0.000002373 -0.000017713 15 1 -0.000014586 0.000001704 -0.000018683 16 6 -0.000026644 0.000007113 -0.000122019 17 1 0.000011399 -0.000002342 -0.000017639 18 1 -0.000014495 -0.000001689 -0.000018661 19 8 0.000240082 0.000006086 0.000006192 20 8 0.000240163 -0.000006039 0.000006634 21 6 0.000234336 -0.000000077 -0.000051361 22 1 0.000028812 -0.000000018 -0.000009681 23 1 0.000010084 -0.000000003 -0.000010442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263739 RMS 0.000081650 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 8 Maximum DWI gradient std dev = 0.028169471 at pt 143 Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25772 NET REACTION COORDINATE UP TO THIS POINT = 12.11031 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.140173 0.672126 -1.195777 2 6 0 -1.726523 1.420503 0.350252 3 6 0 -1.726832 -1.420540 0.350194 4 6 0 1.140265 -0.672291 -1.195657 5 1 0 0.614398 1.448871 -1.707519 6 1 0 0.614604 -1.449201 -1.707264 7 6 0 -2.384275 0.730966 -0.593897 8 1 0 -2.948286 1.223085 -1.382839 9 6 0 -2.384496 -0.730819 -0.593883 10 1 0 -2.948760 -1.222782 -1.382743 11 1 0 -1.725156 -2.509403 0.370722 12 1 0 -1.724523 2.509365 0.370767 13 6 0 -0.937687 -0.771487 1.447170 14 1 0 -1.318439 -1.138511 2.422936 15 1 0 0.112651 -1.135179 1.376156 16 6 0 -0.937773 0.771230 1.447383 17 1 0 -1.319019 1.137952 2.423074 18 1 0 0.112555 1.135043 1.376944 19 8 0 2.059449 -1.166065 -0.253505 20 8 0 2.059299 1.166196 -0.253730 21 6 0 2.689602 0.000164 0.352328 22 1 0 2.461747 0.000252 1.425484 23 1 0 3.753510 0.000208 0.081389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.341889 0.000000 3 C 3.871562 2.841043 0.000000 4 C 1.344417 3.871446 3.342121 0.000000 5 H 1.068481 3.116912 4.236633 2.244520 0.000000 6 H 2.244520 4.236679 3.117094 1.068481 2.898072 7 C 3.575956 1.341461 2.439778 3.841045 3.278351 8 H 4.129655 2.129621 3.388821 4.510403 3.584566 9 C 3.841071 2.439776 1.341461 3.576241 3.870995 10 H 4.510544 3.388818 2.129621 4.130153 4.465345 11 H 4.559184 3.929959 1.089057 3.746887 5.045843 12 H 3.746465 1.089058 3.929960 4.558908 3.303707 13 C 3.658783 2.574939 1.499125 3.363370 4.158248 14 H 4.734793 3.318298 2.131334 4.399637 5.243193 15 H 3.307112 3.311578 2.125495 2.807931 4.054394 16 C 3.363625 1.499126 2.574935 3.658914 3.580760 17 H 4.400080 2.131310 3.317984 4.735005 4.571277 18 H 2.808768 2.125509 3.311882 3.307706 3.140739 19 O 2.260948 4.624763 3.842542 1.405831 3.322682 20 O 1.405827 3.842124 4.625010 2.260948 2.069093 21 C 2.291045 4.638914 4.639320 2.291047 3.263156 22 H 3.011474 4.551356 4.551823 3.011479 3.914958 23 H 2.985323 5.667476 5.667885 2.985322 3.892664 6 7 8 9 10 6 H 0.000000 7 C 3.871175 0.000000 8 H 4.465485 1.087529 0.000000 9 C 3.278764 1.461785 2.181296 0.000000 10 H 3.585267 2.181296 2.445867 1.087529 0.000000 11 H 3.304018 3.444549 4.301452 2.128039 2.495443 12 H 5.045789 2.128040 2.495445 3.444548 4.301451 13 C 3.580414 2.918208 4.003720 2.502160 3.500926 14 H 4.570749 3.705703 4.766284 3.225506 4.141043 15 H 3.139753 3.687580 4.747926 3.206291 4.122067 16 C 4.158364 2.502162 3.500928 2.918206 4.003719 17 H 5.243277 3.225294 4.140861 3.705344 4.765853 18 H 4.054961 3.206501 4.122244 3.687935 4.748353 19 O 2.069096 4.843684 5.662229 4.478163 5.134252 20 O 3.322681 4.477778 5.133618 4.843727 5.662379 21 C 3.263157 5.212834 6.024294 5.213072 6.024715 22 H 3.914966 5.300545 6.216949 5.300791 6.217357 23 H 3.892659 6.217911 6.968031 6.218159 6.968486 11 12 13 14 15 11 H 0.000000 12 H 5.018768 0.000000 13 C 2.190707 3.541433 0.000000 14 H 2.501269 4.205152 1.109864 0.000000 15 H 2.505379 4.203418 1.113789 1.773071 0.000000 16 C 3.541429 2.190706 1.542717 2.178009 2.177810 17 H 4.204793 2.501434 2.178017 2.276463 2.883199 18 H 4.203766 2.505197 2.177796 2.882862 2.270221 19 O 4.064167 5.311963 3.468546 4.309783 2.539049 20 O 5.312445 4.063424 3.953430 4.887263 3.426703 21 C 5.078224 5.077493 3.866698 4.652784 2.996315 22 H 4.994102 4.993289 3.486002 4.072039 2.609576 23 H 6.033045 6.032284 4.946534 5.701245 4.027576 16 17 18 19 20 16 C 0.000000 17 H 1.109868 0.000000 18 H 1.113782 1.773077 0.000000 19 O 3.953412 4.887393 3.426931 0.000000 20 O 3.468750 4.310350 2.539661 2.332261 0.000000 21 C 3.866721 4.653127 2.996491 1.457470 1.457469 22 H 3.485918 4.072314 2.609370 2.083541 2.083542 23 H 4.946569 5.701622 4.027761 2.083792 2.083790 21 22 23 21 C 0.000000 22 H 1.097078 0.000000 23 H 1.097865 1.864200 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8277440 0.7678678 0.7306300 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 362.3822238553 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\EXO\TS_IRC_PM6.chk" B after Tr= -0.000186 0.000000 -0.000179 Rot= 1.000000 0.000000 -0.000100 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911065. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.584690013176E-01 A.U. after 10 cycles NFock= 9 Conv=0.76D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.83D-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 0.000099607 0.000000889 0.000083755 2 6 -0.000144600 -0.000021083 -0.000027921 3 6 -0.000144846 0.000020961 -0.000027335 4 6 0.000099578 -0.000000545 0.000083555 5 1 0.000007448 -0.000001745 0.000012231 6 1 0.000007438 0.000001778 0.000012185 7 6 -0.000233835 0.000014726 0.000079782 8 1 -0.000020443 -0.000003134 0.000021362 9 6 -0.000234104 -0.000014904 0.000079988 10 1 -0.000020446 0.000003147 0.000021453 11 1 -0.000011119 0.000002114 -0.000001681 12 1 -0.000011081 -0.000002125 -0.000001775 13 6 -0.000026822 -0.000007076 -0.000108760 14 1 0.000010245 0.000002342 -0.000016993 15 1 -0.000014477 0.000001628 -0.000016400 16 6 -0.000026770 0.000007017 -0.000108822 17 1 0.000010202 -0.000002309 -0.000016930 18 1 -0.000014394 -0.000001621 -0.000016388 19 8 0.000214350 0.000005449 0.000004590 20 8 0.000214417 -0.000005406 0.000005078 21 6 0.000205868 -0.000000079 -0.000043688 22 1 0.000025051 -0.000000021 -0.000008649 23 1 0.000008733 -0.000000001 -0.000008638 ------------------------------------------------------------------- Cartesian Forces: Max 0.000234104 RMS 0.000072970 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 18 Maximum DWI gradient std dev = 0.031140688 at pt 143 Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25772 NET REACTION COORDINATE UP TO THIS POINT = 12.36802 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.146291 0.672138 -1.191069 2 6 0 -1.735306 1.420502 0.349234 3 6 0 -1.735638 -1.420546 0.349205 4 6 0 1.146382 -0.672280 -1.190963 5 1 0 0.618200 1.448866 -1.700496 6 1 0 0.618404 -1.449161 -1.700272 7 6 0 -2.400041 0.730961 -0.590005 8 1 0 -2.969636 1.223076 -1.374941 9 6 0 -2.400276 -0.730830 -0.589973 10 1 0 -2.970139 -1.222795 -1.374810 11 1 0 -1.733643 -2.509409 0.369565 12 1 0 -1.732966 2.509366 0.369554 13 6 0 -0.939127 -0.771487 1.440832 14 1 0 -1.313568 -1.138428 2.419094 15 1 0 0.110775 -1.135139 1.363364 16 6 0 -0.939210 0.771231 1.441038 17 1 0 -1.314166 1.137880 2.419217 18 1 0 0.110687 1.135002 1.364162 19 8 0 2.069917 -1.166060 -0.253101 20 8 0 2.069769 1.166193 -0.253301 21 6 0 2.702831 0.000158 0.349918 22 1 0 2.479654 0.000235 1.424057 23 1 0 3.765506 0.000203 0.074207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.352041 0.000000 3 C 3.880372 2.841047 0.000000 4 C 1.344419 3.880215 3.352321 0.000000 5 H 1.068504 3.121088 4.239735 2.244518 0.000000 6 H 2.244519 4.239739 3.121328 1.068504 2.898027 7 C 3.597389 1.341457 2.439780 3.861004 3.295202 8 H 4.156705 2.129631 3.388830 4.535177 3.609645 9 C 3.861059 2.439779 1.341458 3.597693 3.885297 10 H 4.535364 3.388828 2.129630 4.157235 4.485535 11 H 4.566382 3.929964 1.089056 3.755640 5.048194 12 H 3.755139 1.089056 3.929965 4.566041 3.307227 13 C 3.655123 2.574937 1.499118 3.359395 4.150082 14 H 4.728883 3.318178 2.131237 4.393308 5.234199 15 H 3.296009 3.311763 2.125845 2.794871 4.040025 16 C 3.359631 1.499119 2.574933 3.655250 3.571268 17 H 4.393737 2.131212 3.317850 4.729098 4.561007 18 H 2.795697 2.125860 3.312081 3.296604 3.122212 19 O 2.260938 4.640348 3.861319 1.405817 3.322691 20 O 1.405813 3.860871 4.640621 2.260938 2.069137 21 C 2.291073 4.659875 4.660302 2.291075 3.263225 22 H 3.011344 4.575837 4.576310 3.011349 3.914891 23 H 2.985416 5.687867 5.688299 2.985415 3.892779 6 7 8 9 10 6 H 0.000000 7 C 3.885439 0.000000 8 H 4.485613 1.087539 0.000000 9 C 3.295633 1.461791 2.181306 0.000000 10 H 3.610375 2.181305 2.445871 1.087539 0.000000 11 H 3.307639 3.444541 4.301445 2.128018 2.495424 12 H 5.048074 2.128019 2.495427 3.444540 4.301444 13 C 3.570950 2.918204 4.003727 2.502155 3.500932 14 H 4.560510 3.705363 4.765917 3.225144 4.140658 15 H 3.121244 3.688113 4.748519 3.206926 4.122780 16 C 4.150197 2.502156 3.500933 2.918203 4.003725 17 H 5.234290 3.224922 4.140468 3.704988 4.765467 18 H 4.040598 3.207144 4.122965 3.688483 4.748964 19 O 2.069140 4.867516 5.688901 4.503946 5.163682 20 O 3.322690 4.503554 5.163034 4.867582 5.689088 21 C 3.263226 5.239927 6.053722 5.240176 6.054163 22 H 3.914899 5.329336 6.246959 5.329586 6.247375 23 H 3.892774 6.244130 6.996971 6.244391 6.997449 11 12 13 14 15 11 H 0.000000 12 H 5.018775 0.000000 13 C 2.190717 3.541442 0.000000 14 H 2.501324 4.205105 1.109887 0.000000 15 H 2.505620 4.203505 1.113795 1.772944 0.000000 16 C 3.541438 2.190716 1.542718 2.177966 2.177786 17 H 4.204730 2.501496 2.177975 2.276308 2.883036 18 H 4.203869 2.505430 2.177771 2.882684 2.270141 19 O 4.081589 5.325258 3.475549 4.311538 2.540109 20 O 5.325783 4.080791 3.959565 4.888757 3.427447 21 C 5.097119 5.096352 3.879355 4.659328 3.005783 22 H 5.016188 5.015364 3.504839 4.083526 2.627612 23 H 6.051945 6.051142 4.959511 5.708938 4.038315 16 17 18 19 20 16 C 0.000000 17 H 1.109890 0.000000 18 H 1.113788 1.772951 0.000000 19 O 3.959552 4.888910 3.427683 0.000000 20 O 3.475736 4.312096 2.540701 2.332254 0.000000 21 C 3.879377 4.659686 3.005956 1.457491 1.457490 22 H 3.504761 4.083827 2.627410 2.083504 2.083506 23 H 4.959543 5.709330 4.038496 2.083825 2.083823 21 22 23 21 C 0.000000 22 H 1.097080 0.000000 23 H 1.097859 1.864273 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8342985 0.7625529 0.7247892 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 362.0893730705 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\EXO\TS_IRC_PM6.chk" B after Tr= -0.000192 0.000000 -0.000174 Rot= 1.000000 0.000000 -0.000096 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911065. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.585122982719E-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 0.000093922 0.000000848 0.000068139 2 6 -0.000130094 -0.000020972 -0.000024355 3 6 -0.000130313 0.000020849 -0.000023754 4 6 0.000093908 -0.000000501 0.000067929 5 1 0.000007301 -0.000001468 0.000009953 6 1 0.000007291 0.000001500 0.000009905 7 6 -0.000205159 0.000014663 0.000074847 8 1 -0.000017077 -0.000003102 0.000020222 9 6 -0.000205419 -0.000014836 0.000075034 10 1 -0.000017075 0.000003115 0.000020310 11 1 -0.000009919 0.000002102 -0.000001405 12 1 -0.000009885 -0.000002115 -0.000001500 13 6 -0.000027359 -0.000006916 -0.000095215 14 1 0.000008994 0.000002290 -0.000016130 15 1 -0.000014286 0.000001562 -0.000014178 16 6 -0.000027286 0.000006867 -0.000095293 17 1 0.000008958 -0.000002255 -0.000016076 18 1 -0.000014209 -0.000001560 -0.000014172 19 8 0.000189950 0.000004667 0.000002807 20 8 0.000190018 -0.000004635 0.000003325 21 6 0.000178649 -0.000000085 -0.000036096 22 1 0.000021364 -0.000000021 -0.000007380 23 1 0.000007725 0.000000000 -0.000006918 ------------------------------------------------------------------- Cartesian Forces: Max 0.000205419 RMS 0.000064612 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 7 Maximum DWI gradient std dev = 0.034322683 at pt 286 Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 12.62573 # 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 1.152877 0.672154 -1.186815 2 6 0 -1.744203 1.420500 0.348349 3 6 0 -1.744560 -1.420552 0.348356 4 6 0 1.152966 -0.672269 -1.186726 5 1 0 0.622722 1.448866 -1.694163 6 1 0 0.622923 -1.449121 -1.693976 7 6 0 -2.415840 0.730955 -0.585957 8 1 0 -2.990940 1.223067 -1.366885 9 6 0 -2.416091 -0.730841 -0.585905 10 1 0 -2.991473 -1.222810 -1.366715 11 1 0 -1.742229 -2.509416 0.368529 12 1 0 -1.741504 2.509365 0.368454 13 6 0 -0.940794 -0.771486 1.434637 14 1 0 -1.308985 -1.138338 2.415328 15 1 0 0.108629 -1.135111 1.350801 16 6 0 -0.940874 0.771233 1.434835 17 1 0 -1.309600 1.137807 2.415433 18 1 0 0.108551 1.134973 1.351608 19 8 0 2.080426 -1.166057 -0.252777 20 8 0 2.080281 1.166192 -0.252947 21 6 0 2.715818 0.000151 0.347703 22 1 0 2.496842 0.000215 1.422709 23 1 0 3.777364 0.000198 0.067703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.363008 0.000000 3 C 3.889898 2.841052 0.000000 4 C 1.344422 3.889695 3.363341 0.000000 5 H 1.068526 3.126499 4.243756 2.244519 0.000000 6 H 2.244519 4.243713 3.126805 1.068525 2.897987 7 C 3.619424 1.341453 2.439783 3.881538 3.313061 8 H 4.184155 2.129638 3.388840 4.560341 3.635471 9 C 3.881626 2.439781 1.341453 3.619749 3.900480 10 H 4.560579 3.388837 2.129638 4.184718 4.506382 11 H 4.574179 3.929969 1.089054 3.765114 5.051306 12 H 3.764525 1.089054 3.929970 4.573766 3.311889 13 C 3.652336 2.574935 1.499111 3.356370 4.142937 14 H 4.723778 3.318052 2.131137 4.387849 5.226187 15 H 3.285750 3.311955 2.126190 2.782788 4.026541 16 C 3.356584 1.499112 2.574931 3.652457 3.562954 17 H 4.388259 2.131111 3.317710 4.723998 4.551857 18 H 2.783596 2.126206 3.312287 3.286345 3.104774 19 O 2.260928 4.656116 3.880290 1.405799 3.322697 20 O 1.405796 3.879808 4.656417 2.260927 2.069175 21 C 2.291096 4.680725 4.681172 2.291098 3.263287 22 H 3.011206 4.599774 4.600251 3.011211 3.914819 23 H 2.985511 5.708216 5.708673 2.985510 3.892888 6 7 8 9 10 6 H 0.000000 7 C 3.900579 0.000000 8 H 4.506393 1.087548 0.000000 9 C 3.313511 1.461796 2.181316 0.000000 10 H 3.636231 2.181315 2.445877 1.087549 0.000000 11 H 3.312415 3.444533 4.301439 2.127996 2.495404 12 H 5.051113 2.127997 2.495407 3.444533 4.301438 13 C 3.562669 2.918200 4.003731 2.502147 3.500935 14 H 4.551398 3.705010 4.765537 3.224769 4.140259 15 H 3.103831 3.688656 4.749121 3.207566 4.123496 16 C 4.143052 2.502149 3.500937 2.918198 4.003729 17 H 5.226287 3.224537 4.140061 3.704618 4.765066 18 H 4.027120 3.207794 4.123689 3.689042 4.749586 19 O 2.069178 4.891429 5.715585 4.529796 5.193095 20 O 3.322697 4.529396 5.192435 4.891519 5.715811 21 C 3.263288 5.266851 6.082962 5.267112 6.083423 22 H 3.914827 5.357534 6.276381 5.357787 6.276805 23 H 3.892883 6.270332 7.025909 6.270607 7.026412 11 12 13 14 15 11 H 0.000000 12 H 5.018782 0.000000 13 C 2.190727 3.541450 0.000000 14 H 2.501387 4.205057 1.109910 0.000000 15 H 2.505843 4.203595 1.113796 1.772811 0.000000 16 C 3.541446 2.190726 1.542719 2.177920 2.177766 17 H 4.204666 2.501567 2.177929 2.276145 2.882875 18 H 4.203974 2.505644 2.177752 2.882508 2.270084 19 O 4.099186 5.338708 3.482933 4.313659 2.541732 20 O 5.339279 4.098328 3.966034 4.890570 3.428617 21 C 5.115911 5.115106 3.892000 4.665862 3.015370 22 H 5.037784 5.036950 3.523210 4.094621 2.645316 23 H 6.070796 6.069949 4.972426 5.716517 4.049060 16 17 18 19 20 16 C 0.000000 17 H 1.109914 0.000000 18 H 1.113789 1.772818 0.000000 19 O 3.966028 4.890747 3.428859 0.000000 20 O 3.483099 4.314204 2.542300 2.332248 0.000000 21 C 3.892020 4.666236 3.015541 1.457511 1.457511 22 H 3.523138 4.094950 2.645121 2.083469 2.083470 23 H 4.972456 5.716922 4.049237 2.083856 2.083855 21 22 23 21 C 0.000000 22 H 1.097082 0.000000 23 H 1.097853 1.864344 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8406839 0.7571772 0.7189531 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 361.7882297092 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\EXO\TS_IRC_PM6.chk" B after Tr= -0.000199 0.000000 -0.000168 Rot= 1.000000 0.000000 -0.000091 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911065. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.585503219641E-01 A.U. after 10 cycles NFock= 9 Conv=0.63D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-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 0.000087863 0.000000797 0.000053291 2 6 -0.000116077 -0.000020662 -0.000020758 3 6 -0.000116270 0.000020537 -0.000020146 4 6 0.000087855 -0.000000457 0.000053063 5 1 0.000007038 -0.000001169 0.000007752 6 1 0.000007026 0.000001200 0.000007705 7 6 -0.000177712 0.000014442 0.000069545 8 1 -0.000013917 -0.000003042 0.000018975 9 6 -0.000177970 -0.000014605 0.000069727 10 1 -0.000013911 0.000003058 0.000019065 11 1 -0.000008778 0.000002072 -0.000001119 12 1 -0.000008748 -0.000002085 -0.000001216 13 6 -0.000027571 -0.000006737 -0.000082082 14 1 0.000007815 0.000002228 -0.000015234 15 1 -0.000014018 0.000001515 -0.000012099 16 6 -0.000027505 0.000006694 -0.000082163 17 1 0.000007779 -0.000002191 -0.000015176 18 1 -0.000013942 -0.000001513 -0.000012092 19 8 0.000166645 0.000003799 0.000001232 20 8 0.000166708 -0.000003772 0.000001763 21 6 0.000152877 -0.000000088 -0.000028733 22 1 0.000017842 -0.000000021 -0.000005962 23 1 0.000006973 0.000000000 -0.000005337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000177970 RMS 0.000056628 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 28 Maximum DWI gradient std dev = 0.037925111 at pt 286 Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 12.88344 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001376 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.594922 0.707429 -0.966887 2 6 0 -1.097019 1.351098 0.114136 3 6 0 -1.097084 -1.351051 0.113833 4 6 0 0.595038 -0.707802 -0.966724 5 1 0 0.364131 1.409565 -1.747598 6 1 0 0.364550 -1.410113 -1.747374 7 6 0 -2.045217 0.697599 -0.685555 8 1 0 -2.645650 1.251153 -1.400583 9 6 0 -2.045241 -0.697344 -0.685732 10 1 0 -2.645697 -1.250709 -1.400882 11 1 0 -0.953893 -2.427746 0.026045 12 1 0 -0.953712 2.427795 0.026556 13 6 0 -0.723132 -0.770744 1.454641 14 1 0 -1.443564 -1.143252 2.211650 15 1 0 0.268022 -1.160059 1.764304 16 6 0 -0.723057 0.770465 1.454792 17 1 0 -1.443455 1.142885 2.211884 18 1 0 0.268129 1.159598 1.764554 19 8 0 1.677730 -1.164614 -0.179792 20 8 0 1.677495 1.164742 -0.180169 21 6 0 2.340708 0.000198 0.378020 22 1 0 2.198158 0.000444 1.466366 23 1 0 3.382765 0.000219 0.031256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.108455 0.000000 3 C 2.875444 2.702149 0.000000 4 C 1.415231 2.875827 2.108233 0.000000 5 H 1.075067 2.367368 3.636079 2.268551 0.000000 6 H 2.268528 3.636714 2.367267 1.075072 2.819679 7 C 2.655103 1.402015 2.394774 3.004189 2.727597 8 H 3.314368 2.168553 3.385702 3.811535 3.033858 9 C 3.003813 2.394792 1.402012 2.655210 3.372195 10 H 3.811071 3.385717 2.168555 3.314454 4.031914 11 H 3.635115 3.782579 1.089717 2.518528 4.428087 12 H 2.518900 1.089718 3.782572 3.635547 2.433337 13 C 3.128268 2.537510 1.508100 2.757634 4.023707 14 H 4.205180 3.277413 2.136367 3.800997 5.045818 15 H 3.324722 3.300348 2.150360 2.787470 4.352661 16 C 2.757819 1.508091 2.537498 3.128320 3.441762 17 H 3.801209 2.136333 3.277424 4.205240 4.360732 18 H 2.787835 2.150391 3.300310 3.324746 3.522345 19 O 2.301421 3.756918 2.796527 1.414271 3.287850 20 O 1.414223 2.796296 3.756852 2.301478 2.059539 21 C 2.314459 3.703043 3.703253 2.314512 3.226674 22 H 2.998485 3.809328 3.809790 2.998588 3.959652 23 H 3.044422 4.679765 4.679935 3.044450 3.776603 6 7 8 9 10 6 H 0.000000 7 C 3.372964 0.000000 8 H 4.032854 1.085453 0.000000 9 C 2.728043 1.394943 2.160589 0.000000 10 H 3.034313 2.160595 2.501862 1.085449 0.000000 11 H 2.432875 3.386022 4.293205 2.166092 2.506739 12 H 4.428791 2.166117 2.506764 3.386043 4.293225 13 C 3.441620 2.912796 3.992048 2.516855 3.475721 14 H 4.360546 3.484898 4.497378 2.992602 3.808813 15 H 3.521893 3.847567 4.931525 3.401171 4.303066 16 C 4.023888 2.516843 3.475714 2.912812 3.992062 17 H 5.046029 2.992583 3.808794 3.484934 4.497416 18 H 4.352741 3.401183 4.303090 3.847573 4.931526 19 O 2.059617 4.193324 5.100772 3.786136 4.493383 20 O 3.287831 3.785792 4.492935 4.193056 5.100444 21 C 3.226682 4.566606 5.439860 4.566692 5.439990 22 H 3.959787 4.808640 5.765947 4.808832 5.766231 23 H 3.776530 5.519342 6.321138 5.519412 6.321249 11 12 13 14 15 11 H 0.000000 12 H 4.855541 0.000000 13 C 2.199953 3.510448 0.000000 14 H 2.581970 4.215088 1.109436 0.000000 15 H 2.474197 4.169544 1.108983 1.769160 0.000000 16 C 3.510435 2.199955 1.541208 2.180431 2.192021 17 H 4.215088 2.581957 2.180426 2.286137 2.903968 18 H 4.169507 2.474239 2.191999 2.903947 2.319657 19 O 2.926313 4.457855 2.930980 3.932166 2.401418 20 O 4.457880 2.925969 3.490231 4.559456 3.342497 21 C 4.107699 4.107306 3.337750 4.357797 2.750274 22 H 4.231555 4.230765 3.021390 3.889168 2.271774 23 H 4.970074 4.969727 4.413478 5.418034 3.748509 16 17 18 19 20 16 C 0.000000 17 H 1.109441 0.000000 18 H 1.108975 1.769153 0.000000 19 O 3.490010 4.559217 3.342068 0.000000 20 O 2.931074 3.932267 2.401726 2.329356 0.000000 21 C 3.337574 4.357601 2.749958 1.451717 1.451753 22 H 3.021019 3.888742 2.271027 2.082797 2.082727 23 H 4.413332 5.417862 3.748258 2.075697 2.075755 21 22 23 21 C 0.000000 22 H 1.097642 0.000000 23 H 1.098238 1.860869 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): 1.9037571 1.1009512 1.0258556 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 383.5228107650 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\EXO\TS_IRC_PM6.chk" B after Tr= 0.013015 0.000001 -0.004456 Rot= 0.999988 -0.000002 0.004850 -0.000001 Ang= -0.56 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911065. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.669870869126E-02 A.U. after 18 cycles NFock= 17 Conv=0.23D-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 -0.011894704 0.007615755 0.008258466 2 6 0.015031840 -0.002764175 -0.005197930 3 6 0.015055584 0.002741734 -0.005186902 4 6 -0.011904833 -0.007580453 0.008267425 5 1 0.001244506 -0.000760531 -0.000864085 6 1 0.001250146 0.000758347 -0.000858516 7 6 -0.002435295 -0.005235792 -0.002768453 8 1 -0.000576803 0.000175664 0.000663757 9 6 -0.002443072 0.005244634 -0.002769699 10 1 -0.000576638 -0.000175544 0.000663838 11 1 -0.000075057 0.000066441 -0.000025585 12 1 -0.000069569 -0.000073431 -0.000030447 13 6 -0.000565728 -0.000125414 0.000749772 14 1 -0.000129296 -0.000048513 -0.000124271 15 1 -0.000058412 0.000038465 0.000222909 16 6 -0.000567409 0.000124132 0.000753099 17 1 -0.000128137 0.000048212 -0.000122995 18 1 -0.000057782 -0.000034990 0.000219202 19 8 -0.000118067 0.000421383 -0.000653257 20 8 -0.000094032 -0.000443273 -0.000648777 21 6 -0.000800919 0.000011468 -0.000467198 22 1 -0.000007954 -0.000006098 -0.000025585 23 1 -0.000078369 0.000001982 -0.000054771 ------------------------------------------------------------------- Cartesian Forces: Max 0.015055584 RMS 0.004083472 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 = 0.000015531 at pt 45 Maximum DWI gradient std dev = 0.024512587 at pt 31 Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25772 NET REACTION COORDINATE UP TO THIS POINT = 0.25772 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.581592 0.715658 -0.957395 2 6 0 -1.080189 1.347924 0.108160 3 6 0 -1.080238 -1.347897 0.107863 4 6 0 0.581698 -0.715999 -0.957223 5 1 0 0.380329 1.401646 -1.761854 6 1 0 0.380782 -1.402203 -1.761593 7 6 0 -2.047881 0.691776 -0.688581 8 1 0 -2.653921 1.253959 -1.391934 9 6 0 -2.047905 -0.691519 -0.688753 10 1 0 -2.653967 -1.253514 -1.392229 11 1 0 -0.955140 -2.427421 0.025893 12 1 0 -0.954902 2.427432 0.026355 13 6 0 -0.723806 -0.770882 1.455520 14 1 0 -1.445249 -1.143942 2.210205 15 1 0 0.267415 -1.159450 1.767354 16 6 0 -0.723733 0.770602 1.455671 17 1 0 -1.445126 1.143574 2.210453 18 1 0 0.267525 1.159015 1.767565 19 8 0 1.677691 -1.164270 -0.180329 20 8 0 1.677474 1.164387 -0.180702 21 6 0 2.339803 0.000203 0.377481 22 1 0 2.198069 0.000394 1.466011 23 1 0 3.381822 0.000236 0.030488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.072845 0.000000 3 C 2.855645 2.695821 0.000000 4 C 1.431658 2.855992 2.072615 0.000000 5 H 1.076216 2.373384 3.631677 2.274292 0.000000 6 H 2.274290 3.632301 2.373266 1.076222 2.803849 7 C 2.643286 1.414834 2.393934 2.994777 2.748097 8 H 3.308645 2.176176 3.390504 3.812996 3.060282 9 C 2.994424 2.393924 1.414853 2.643386 3.380711 10 H 3.812554 3.390491 2.176192 3.308729 4.048883 11 H 3.634192 3.778312 1.089836 2.501470 4.431847 12 H 2.501748 1.089828 3.778288 3.634518 2.456170 13 C 3.120260 2.536085 1.508698 2.743844 4.036148 14 H 4.195222 3.280436 2.143519 3.784739 5.058656 15 H 3.322498 3.294827 2.146064 2.778262 4.362026 16 C 2.744044 1.508691 2.536084 3.120287 3.459716 17 H 3.784965 2.143495 3.280466 4.195259 4.379282 18 H 2.778599 2.146076 3.294796 3.322477 3.539547 19 O 2.310713 3.741691 2.779018 1.416231 3.281508 20 O 1.416181 2.778819 3.741632 2.310749 2.058863 21 C 2.320577 3.685815 3.686020 2.320628 3.221853 22 H 2.999583 3.795599 3.796017 2.999656 3.960656 23 H 3.054346 4.661742 4.661912 3.054383 3.766351 6 7 8 9 10 6 H 0.000000 7 C 3.381495 0.000000 8 H 4.049847 1.085375 0.000000 9 C 2.748559 1.383295 2.155598 0.000000 10 H 3.060758 2.155601 2.507473 1.085371 0.000000 11 H 2.455782 3.381412 4.295189 2.172144 2.505023 12 H 4.432483 2.172150 2.505044 3.381404 4.295180 13 C 3.459552 2.913711 3.991656 2.521397 3.473922 14 H 4.379071 3.483674 4.492908 2.995302 3.801386 15 H 3.539102 3.849578 4.933543 3.407657 4.304218 16 C 4.036313 2.521388 3.473919 2.913723 3.991665 17 H 5.058860 2.995302 3.801389 3.483720 4.492955 18 H 4.362066 3.407649 4.304218 3.849570 4.933530 19 O 2.058879 4.193223 5.106729 3.789730 4.498881 20 O 3.281465 3.789403 4.498454 4.192965 5.106411 21 C 3.221823 4.567990 5.444264 4.568076 5.444394 22 H 3.960712 4.811275 5.768976 4.811450 5.769236 23 H 3.766249 5.520594 6.326554 5.520667 6.326671 11 12 13 14 15 11 H 0.000000 12 H 4.854853 0.000000 13 C 2.200335 3.510716 0.000000 14 H 2.580454 4.214778 1.108694 0.000000 15 H 2.476909 4.170235 1.109390 1.769061 0.000000 16 C 3.510722 2.200334 1.541484 2.180685 2.191945 17 H 4.214783 2.580483 2.180681 2.287516 2.903973 18 H 4.170235 2.476897 2.191942 2.903986 2.318465 19 O 2.927435 4.457980 2.932225 3.932915 2.404655 20 O 4.458074 2.927039 3.491223 4.560287 3.344160 21 C 4.107752 4.107287 3.338030 4.358276 2.751606 22 H 4.232134 4.231353 3.021975 3.890642 2.272327 23 H 4.970189 4.969755 4.413788 5.418572 3.749814 16 17 18 19 20 16 C 0.000000 17 H 1.108698 0.000000 18 H 1.109385 1.769057 0.000000 19 O 3.490998 4.560041 3.343727 0.000000 20 O 2.932333 3.933025 2.404939 2.328657 0.000000 21 C 3.337853 4.358070 2.751276 1.451048 1.451059 22 H 3.021631 3.890235 2.271638 2.082707 2.082682 23 H 4.413637 5.418385 3.749541 2.074748 2.074765 21 22 23 21 C 0.000000 22 H 1.097719 0.000000 23 H 1.098275 1.860645 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): 1.9066568 1.1037256 1.0281436 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 383.6424980631 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\EXO\TS_IRC_PM6.chk" B after Tr= 0.000089 -0.000001 -0.000109 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=911065. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106397306748E-01 A.U. after 15 cycles NFock= 14 Conv=0.43D-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=8.12D-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=7.90D-08 Max=9.39D-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 -0.023916622 0.014301738 0.016991895 2 6 0.029913097 -0.005842963 -0.011167419 3 6 0.029927436 0.005828466 -0.011162705 4 6 -0.023927711 -0.014278770 0.016996449 5 1 0.002388661 -0.001394095 -0.001837414 6 1 0.002389332 0.001395386 -0.001836460 7 6 -0.004407305 -0.008985202 -0.005146283 8 1 -0.001232744 0.000415117 0.001372247 9 6 -0.004402760 0.008983761 -0.005140269 10 1 -0.001232608 -0.000415712 0.001372691 11 1 -0.000153903 0.000120283 -0.000047441 12 1 -0.000150653 -0.000121509 -0.000050241 13 6 -0.001106272 -0.000215462 0.001514533 14 1 -0.000277852 -0.000128263 -0.000271908 15 1 -0.000106270 0.000107613 0.000498438 16 6 -0.001107750 0.000214857 0.001513095 17 1 -0.000277049 0.000128463 -0.000271193 18 1 -0.000106070 -0.000106705 0.000496390 19 8 -0.000177286 0.000855909 -0.001315539 20 8 -0.000156669 -0.000861306 -0.001313614 21 6 -0.001708579 -0.000000126 -0.001018345 22 1 -0.000017687 -0.000001882 -0.000054621 23 1 -0.000152734 0.000000402 -0.000122289 ------------------------------------------------------------------- Cartesian Forces: Max 0.029927436 RMS 0.008109637 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 = 0.000015072 at pt 13 Maximum DWI gradient std dev = 0.011048148 at pt 25 Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 0.51539 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.568091 0.723590 -0.947672 2 6 0 -1.063275 1.344612 0.101756 3 6 0 -1.063316 -1.344592 0.101462 4 6 0 0.568192 -0.723920 -0.947499 5 1 0 0.395819 1.392846 -1.774752 6 1 0 0.396274 -1.393394 -1.774487 7 6 0 -2.050312 0.686878 -0.691434 8 1 0 -2.662501 1.256987 -1.382671 9 6 0 -2.050333 -0.686622 -0.691603 10 1 0 -2.662546 -1.256547 -1.382964 11 1 0 -0.956077 -2.426821 0.025598 12 1 0 -0.955822 2.426824 0.026045 13 6 0 -0.724423 -0.770991 1.456345 14 1 0 -1.447215 -1.144888 2.208222 15 1 0 0.266697 -1.158693 1.770817 16 6 0 -0.724350 0.770711 1.456495 17 1 0 -1.447088 1.144522 2.208474 18 1 0 0.266807 1.158262 1.771017 19 8 0 1.677610 -1.163902 -0.180884 20 8 0 1.677401 1.164017 -0.181257 21 6 0 2.338812 0.000203 0.376893 22 1 0 2.197965 0.000385 1.465634 23 1 0 3.380781 0.000237 0.029614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.036744 0.000000 3 C 2.835410 2.689204 0.000000 4 C 1.447511 2.835745 2.036509 0.000000 5 H 1.077795 2.377513 3.625303 2.279202 0.000000 6 H 2.279203 3.625914 2.377387 1.077803 2.786240 7 C 2.631167 1.426888 2.393682 2.985378 2.766862 8 H 3.303099 2.183742 3.395328 3.814544 3.086342 9 C 2.985032 2.393662 1.426912 2.631264 3.388372 10 H 3.814111 3.395305 2.183760 3.303179 4.065265 11 H 3.632553 3.773725 1.090173 2.483986 4.433818 12 H 2.484239 1.090165 3.773701 3.632850 2.477683 13 C 3.111858 2.534858 1.509826 2.729749 4.046865 14 H 4.184775 3.283629 2.150744 3.767978 5.069611 15 H 3.320242 3.289548 2.142484 2.769326 4.370135 16 C 2.729953 1.509817 2.534860 3.111876 3.476031 17 H 3.768208 2.150722 3.283667 4.184805 4.395914 18 H 2.769654 2.142493 3.289517 3.320207 3.555862 19 O 2.319832 3.726255 2.761348 1.418482 3.274197 20 O 1.418427 2.761162 3.726201 2.319866 2.057679 21 C 2.326631 3.668423 3.668625 2.326684 3.216248 22 H 3.000593 3.781903 3.782311 3.000664 3.960654 23 H 3.064237 4.643509 4.643675 3.064279 3.755675 6 7 8 9 10 6 H 0.000000 7 C 3.389147 0.000000 8 H 4.066220 1.085177 0.000000 9 C 2.767319 1.373500 2.151730 0.000000 10 H 3.086811 2.151731 2.513534 1.085173 0.000000 11 H 2.477324 3.377367 4.297156 2.177170 2.503123 12 H 4.434427 2.177177 2.503149 3.377354 4.297143 13 C 3.475863 2.914844 3.991097 2.525636 3.471853 14 H 4.395700 3.482398 4.487811 2.997123 3.792904 15 H 3.555426 3.851927 4.935605 3.413941 4.305389 16 C 4.047023 2.525629 3.471852 2.914854 3.991103 17 H 5.069810 2.997129 3.792915 3.482447 4.487861 18 H 4.370161 3.413929 4.305385 3.851913 4.935586 19 O 2.057683 4.193262 5.112882 3.792913 4.504502 20 O 3.274144 3.792596 4.504086 4.193008 5.112570 21 C 3.216209 4.569163 5.448734 4.569245 5.448862 22 H 3.960693 4.813737 5.772003 4.813905 5.772257 23 H 3.755565 5.521608 6.332079 5.521678 6.332194 11 12 13 14 15 11 H 0.000000 12 H 4.853645 0.000000 13 C 2.200562 3.510743 0.000000 14 H 2.578452 4.214320 1.107948 0.000000 15 H 2.479741 4.170697 1.109741 1.768900 0.000000 16 C 3.510751 2.200563 1.541701 2.181089 2.191705 17 H 4.214324 2.578495 2.181085 2.289410 2.904032 18 H 4.170702 2.479717 2.191705 2.904053 2.316955 19 O 2.928124 4.457700 2.933370 3.933538 2.408285 20 O 4.457815 2.927715 3.492098 4.561127 3.345991 21 C 4.107328 4.106847 3.338167 4.358784 2.753129 22 H 4.232377 4.231594 3.022491 3.892354 2.272970 23 H 4.969805 4.969352 4.413960 5.419150 3.751322 16 17 18 19 20 16 C 0.000000 17 H 1.107952 0.000000 18 H 1.109736 1.768896 0.000000 19 O 3.491869 4.560876 3.345553 0.000000 20 O 2.933484 3.933652 2.408564 2.327919 0.000000 21 C 3.337991 4.358577 2.752796 1.450324 1.450331 22 H 3.022153 3.891949 2.272291 2.082631 2.082612 23 H 4.413810 5.418960 3.751044 2.073721 2.073729 21 22 23 21 C 0.000000 22 H 1.097814 0.000000 23 H 1.098317 1.860431 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): 1.9097441 1.1066289 1.0304546 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 383.7782033666 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\EXO\TS_IRC_PM6.chk" B after Tr= 0.000062 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=911065. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.168415198850E-01 A.U. after 15 cycles NFock= 14 Conv=0.34D-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=3.08D-08 Max=5.12D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=6.71D-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 -0.033038445 0.018561124 0.023830271 2 6 0.040964938 -0.008430442 -0.016346448 3 6 0.040979453 0.008416739 -0.016340246 4 6 -0.033050306 -0.018538382 0.023831138 5 1 0.003060539 -0.001982632 -0.002307346 6 1 0.003060482 0.001984827 -0.002306947 7 6 -0.005337256 -0.010201702 -0.006527140 8 1 -0.001748759 0.000624938 0.001982472 9 6 -0.005330231 0.010198718 -0.006520923 10 1 -0.001748397 -0.000625919 0.001982900 11 1 -0.000138716 0.000187593 -0.000088903 12 1 -0.000135930 -0.000188799 -0.000091414 13 6 -0.001361859 -0.000226308 0.001901174 14 1 -0.000445153 -0.000224618 -0.000489054 15 1 -0.000163626 0.000170480 0.000773579 16 6 -0.001363079 0.000225668 0.001898772 17 1 -0.000444405 0.000224945 -0.000488516 18 1 -0.000163422 -0.000169986 0.000771778 19 8 -0.000402132 0.001221300 -0.001841853 20 8 -0.000379911 -0.001224381 -0.001840311 21 6 -0.002567415 -0.000001872 -0.001515038 22 1 -0.000022824 -0.000001197 -0.000079283 23 1 -0.000223545 -0.000000096 -0.000188661 ------------------------------------------------------------------- Cartesian Forces: Max 0.040979453 RMS 0.011083370 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000017973 at pt 19 Maximum DWI gradient std dev = 0.006532359 at pt 24 Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 0.77306 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.554376 0.731021 -0.937656 2 6 0 -1.046313 1.341040 0.094798 3 6 0 -1.046349 -1.341024 0.094506 4 6 0 0.554473 -0.731342 -0.937483 5 1 0 0.410174 1.383250 -1.785950 6 1 0 0.410628 -1.383786 -1.785684 7 6 0 -2.052372 0.682976 -0.694023 8 1 0 -2.671301 1.260246 -1.372735 9 6 0 -2.052391 -0.682722 -0.694189 10 1 0 -2.671345 -1.259811 -1.373026 11 1 0 -0.956447 -2.425886 0.025055 12 1 0 -0.956180 2.425883 0.025491 13 6 0 -0.724943 -0.771067 1.457073 14 1 0 -1.449620 -1.146119 2.205453 15 1 0 0.265816 -1.157829 1.774858 16 6 0 -0.724871 0.770787 1.457222 17 1 0 -1.449490 1.145755 2.205706 18 1 0 0.265927 1.157399 1.775050 19 8 0 1.677444 -1.163512 -0.181462 20 8 0 1.677241 1.163627 -0.181835 21 6 0 2.337698 0.000202 0.376242 22 1 0 2.197849 0.000381 1.465224 23 1 0 3.379624 0.000236 0.028633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.000073 0.000000 3 C 2.814436 2.682063 0.000000 4 C 1.462363 2.814762 1.999836 0.000000 5 H 1.079722 2.379149 3.616523 2.283028 0.000000 6 H 2.283029 3.617121 2.379017 1.079731 2.767036 7 C 2.618550 1.437860 2.393833 2.975771 2.783311 8 H 3.297631 2.191065 3.399981 3.815951 3.111489 9 C 2.975429 2.393805 1.437888 2.618643 3.394761 10 H 3.815525 3.399950 2.191086 3.297707 4.080690 11 H 3.629801 3.768642 1.090794 2.465935 4.433610 12 H 2.466169 1.090785 3.768618 3.630077 2.497063 13 C 3.102846 2.533785 1.511536 2.715213 4.055461 14 H 4.173583 3.286865 2.157941 3.750530 5.078172 15 H 3.317944 3.284604 2.139841 2.760798 4.376902 16 C 2.715419 1.511526 2.533789 3.102858 3.490215 17 H 3.750762 2.157921 3.286907 4.173607 4.409997 18 H 2.761119 2.139847 3.284573 3.317897 3.571070 19 O 2.328598 3.710520 2.743487 1.421057 3.265938 20 O 1.421000 2.743310 3.710470 2.328631 2.055938 21 C 2.332523 3.650834 3.651032 2.332578 3.209867 22 H 3.001445 3.768292 3.768694 3.001517 3.959576 23 H 3.074051 4.625047 4.625209 3.074096 3.744739 6 7 8 9 10 6 H 0.000000 7 C 3.395527 0.000000 8 H 4.081632 1.084879 0.000000 9 C 2.783759 1.365698 2.149092 0.000000 10 H 3.111946 2.149091 2.520057 1.084875 0.000000 11 H 2.496725 3.373892 4.299082 2.181061 2.501046 12 H 4.434196 2.181069 2.501077 3.373876 4.299067 13 C 3.490046 2.916080 3.990283 2.529398 3.469410 14 H 4.409782 3.480784 4.481799 2.997665 3.782994 15 H 3.570642 3.854599 4.937720 3.419942 4.306563 16 C 4.055611 2.529392 3.469412 2.916088 3.990287 17 H 5.078367 2.997676 3.783011 3.480835 4.481852 18 H 4.376916 3.419929 4.306558 3.854580 4.937697 19 O 2.055936 4.193301 5.119114 3.795487 4.510107 20 O 3.265878 3.795179 4.509701 4.193050 5.118807 21 C 3.209820 4.569942 5.453137 4.570021 5.453263 22 H 3.959606 4.815877 5.774937 4.816039 5.775188 23 H 3.744623 5.522224 6.337599 5.522291 6.337712 11 12 13 14 15 11 H 0.000000 12 H 4.851768 0.000000 13 C 2.200612 3.510468 0.000000 14 H 2.575880 4.213659 1.107201 0.000000 15 H 2.482681 4.170917 1.110034 1.768692 0.000000 16 C 3.510477 2.200614 1.541854 2.181660 2.191326 17 H 4.213662 2.575932 2.181657 2.291874 2.904204 18 H 4.170925 2.482651 2.191327 2.904230 2.315228 19 O 2.928074 4.456744 2.934327 3.933980 2.412450 20 O 4.456873 2.927658 3.492786 4.561944 3.348123 21 C 4.106169 4.105677 3.338087 4.359340 2.754970 22 H 4.232073 4.231287 3.022898 3.894411 2.273779 23 H 4.968661 4.968196 4.413935 5.419805 3.753161 16 17 18 19 20 16 C 0.000000 17 H 1.107205 0.000000 18 H 1.110030 1.768688 0.000000 19 O 3.492552 4.561689 3.347679 0.000000 20 O 2.934447 3.934097 2.412726 2.327140 0.000000 21 C 3.337911 4.359132 2.754634 1.449552 1.449556 22 H 3.022563 3.894005 2.273105 2.082557 2.082541 23 H 4.413785 5.419614 3.752881 2.072647 2.072651 21 22 23 21 C 0.000000 22 H 1.097926 0.000000 23 H 1.098382 1.860212 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): 1.9132124 1.1097481 1.0328632 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 383.9400028872 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\EXO\TS_IRC_PM6.chk" B after Tr= 0.000028 0.000000 -0.000029 Rot= 1.000000 0.000000 -0.000014 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911065. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.245773254882E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-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=4.40D-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 -0.039074965 0.020288726 0.028638654 2 6 0.047972497 -0.010499675 -0.020504310 3 6 0.047986318 0.010485790 -0.020495846 4 6 -0.039086088 -0.020265023 0.028635927 5 1 0.003256744 -0.002448349 -0.002311948 6 1 0.003256174 0.002450993 -0.002311858 7 6 -0.005239479 -0.009502898 -0.006921798 8 1 -0.002087143 0.000783670 0.002464337 9 6 -0.005230952 0.009498873 -0.006916142 10 1 -0.002086547 -0.000784945 0.002464682 11 1 -0.000010603 0.000290263 -0.000163409 12 1 -0.000008167 -0.000291300 -0.000165787 13 6 -0.001311397 -0.000175094 0.001891873 14 1 -0.000628804 -0.000325935 -0.000766232 15 1 -0.000233471 0.000215330 0.001036818 16 6 -0.001312442 0.000174409 0.001888887 17 1 -0.000628105 0.000326372 -0.000765788 18 1 -0.000233236 -0.000215049 0.001035138 19 8 -0.000830899 0.001499020 -0.002226384 20 8 -0.000807006 -0.001501153 -0.002224929 21 6 -0.003344086 -0.000002730 -0.001934726 22 1 -0.000030286 -0.000000888 -0.000101184 23 1 -0.000288056 -0.000000406 -0.000245976 ------------------------------------------------------------------- Cartesian Forces: Max 0.047986318 RMS 0.012979988 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000015277 at pt 45 Maximum DWI gradient std dev = 0.004539824 at pt 35 Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 1.03072 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.540506 0.737910 -0.927369 2 6 0 -1.029345 1.337218 0.087330 3 6 0 -1.029376 -1.337207 0.087041 4 6 0 0.540599 -0.738223 -0.927197 5 1 0 0.423056 1.373026 -1.795249 6 1 0 0.423507 -1.373552 -1.794983 7 6 0 -2.054044 0.679942 -0.696339 8 1 0 -2.680210 1.263696 -1.362137 9 6 0 -2.054059 -0.679689 -0.696504 10 1 0 -2.680250 -1.263267 -1.362427 11 1 0 -0.956090 -2.424583 0.024211 12 1 0 -0.955813 2.424576 0.024637 13 6 0 -0.725352 -0.771112 1.457667 14 1 0 -1.452530 -1.147617 2.201789 15 1 0 0.264731 -1.156918 1.779497 16 6 0 -0.725280 0.770832 1.457815 17 1 0 -1.452396 1.147254 2.202044 18 1 0 0.264843 1.156489 1.779682 19 8 0 1.677165 -1.163105 -0.182061 20 8 0 1.676969 1.163220 -0.182433 21 6 0 2.336454 0.000201 0.375531 22 1 0 2.197707 0.000377 1.464778 23 1 0 3.378345 0.000234 0.027546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.962961 0.000000 3 C 2.792788 2.674424 0.000000 4 C 1.476133 2.793106 1.962723 0.000000 5 H 1.081843 2.377994 3.605265 2.285761 0.000000 6 H 2.285763 3.605850 2.377857 1.081853 2.746578 7 C 2.605461 1.447811 2.394268 2.965917 2.797140 8 H 3.292186 2.198117 3.404418 3.817128 3.135251 9 C 2.965579 2.394232 1.447843 2.605552 3.399556 10 H 3.816707 3.404380 2.198138 3.292259 4.094860 11 H 3.625833 3.763043 1.091653 2.447257 4.431062 12 H 2.447475 1.091644 3.763020 3.626091 2.513767 13 C 3.093209 2.532842 1.513773 2.700239 4.061728 14 H 4.161614 3.290050 2.164985 3.732388 5.084071 15 H 3.315651 3.280057 2.138135 2.752744 4.382293 16 C 2.700445 1.513763 2.532849 3.093215 3.501963 17 H 3.732620 2.164965 3.290096 4.161635 4.421159 18 H 2.753057 2.138140 3.280024 3.315595 3.584976 19 O 2.336950 3.694507 2.725453 1.423915 3.256859 20 O 1.423856 2.725285 3.694462 2.336984 2.053654 21 C 2.338202 3.633080 3.633276 2.338260 3.202816 22 H 3.002105 3.754779 3.755177 3.002179 3.957440 23 H 3.083724 4.606390 4.606549 3.083772 3.733748 6 7 8 9 10 6 H 0.000000 7 C 3.400311 0.000000 8 H 4.095789 1.084499 0.000000 9 C 2.797577 1.359631 2.147528 0.000000 10 H 3.135694 2.147526 2.526963 1.084496 0.000000 11 H 2.513448 3.370871 4.300924 2.183946 2.498829 12 H 4.431627 2.183957 2.498866 3.370853 4.300908 13 C 3.501792 2.917315 3.989137 2.532642 3.466522 14 H 4.420944 3.478640 4.474729 2.996814 3.771512 15 H 3.584557 3.857530 4.939829 3.425656 4.307657 16 C 4.061870 2.532638 3.466525 2.917320 3.989139 17 H 5.084261 2.996830 3.771534 3.478693 4.474784 18 H 4.382296 3.425642 4.307651 3.857507 4.939802 19 O 2.053647 4.193236 5.125297 3.797418 4.515569 20 O 3.256792 3.797119 4.515175 4.192989 5.124996 21 C 3.202763 4.570276 5.457364 4.570352 5.457487 22 H 3.957463 4.817636 5.777672 4.817795 5.777919 23 H 3.733627 5.522396 6.342999 5.522460 6.343109 11 12 13 14 15 11 H 0.000000 12 H 4.849159 0.000000 13 C 2.200455 3.509859 0.000000 14 H 2.572730 4.212752 1.106463 0.000000 15 H 2.485640 4.170894 1.110263 1.768446 0.000000 16 C 3.509868 2.200458 1.541944 2.182392 2.190849 17 H 4.212755 2.572789 2.182389 2.294872 2.904528 18 H 4.170904 2.485605 2.190851 2.904557 2.313407 19 O 2.927099 4.454970 2.935039 3.934205 2.417171 20 O 4.455113 2.926677 3.493238 4.562701 3.350615 21 C 4.104125 4.103626 3.337753 4.359943 2.757186 22 H 4.231087 4.230299 3.023163 3.896832 2.274813 23 H 4.966596 4.966122 4.413677 5.420539 3.755386 16 17 18 19 20 16 C 0.000000 17 H 1.106467 0.000000 18 H 1.110259 1.768442 0.000000 19 O 3.493000 4.562442 3.350166 0.000000 20 O 2.935163 3.934325 2.417445 2.326325 0.000000 21 C 3.337578 4.359733 2.756849 1.448741 1.448743 22 H 3.022830 3.896427 2.274142 2.082482 2.082468 23 H 4.413528 5.420347 3.755103 2.071546 2.071547 21 22 23 21 C 0.000000 22 H 1.098048 0.000000 23 H 1.098467 1.859985 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): 1.9171247 1.1131051 1.0353904 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 384.1314275666 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\EXO\TS_IRC_PM6.chk" B after Tr= -0.000010 0.000000 0.000014 Rot= 1.000000 0.000000 -0.000015 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911065. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.332449441018E-01 A.U. after 14 cycles NFock= 13 Conv=0.38D-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 -0.042716415 0.020321560 0.031859666 2 6 0.051998685 -0.012085078 -0.023666814 3 6 0.052010639 0.012070839 -0.023655802 4 6 -0.042725778 -0.020296497 0.031853381 5 1 0.003110873 -0.002769551 -0.002034482 6 1 0.003109885 0.002772463 -0.002034646 7 6 -0.004503864 -0.007974766 -0.006687059 8 1 -0.002280611 0.000895408 0.002838272 9 6 -0.004494285 0.007969740 -0.006682139 10 1 -0.002279804 -0.000896917 0.002838512 11 1 0.000193298 0.000404765 -0.000259835 12 1 0.000195376 -0.000405666 -0.000262097 13 6 -0.001066220 -0.000096296 0.001583513 14 1 -0.000816485 -0.000418180 -0.001071647 15 1 -0.000311489 0.000237252 0.001274893 16 6 -0.001067132 0.000095609 0.001580031 17 1 -0.000815833 0.000418723 -0.001071291 18 1 -0.000311232 -0.000237116 0.001273304 19 8 -0.001416984 0.001697092 -0.002494673 20 8 -0.001391694 -0.001698738 -0.002493213 21 6 -0.004033857 -0.000003306 -0.002274272 22 1 -0.000041479 -0.000000719 -0.000120090 23 1 -0.000345594 -0.000000619 -0.000293510 ------------------------------------------------------------------- Cartesian Forces: Max 0.052010639 RMS 0.014097212 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010985 at pt 45 Maximum DWI gradient std dev = 0.003257723 at pt 35 Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 1.28838 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.526550 0.744250 -0.916836 2 6 0 -1.012398 1.333175 0.079416 3 6 0 -1.012426 -1.333169 0.079131 4 6 0 0.526640 -0.744555 -0.916666 5 1 0 0.434228 1.362367 -1.802612 6 1 0 0.434675 -1.362881 -1.802347 7 6 0 -2.055325 0.677620 -0.698388 8 1 0 -2.689135 1.267299 -1.350877 9 6 0 -2.055337 -0.677368 -0.698551 10 1 0 -2.689172 -1.266876 -1.351166 11 1 0 -0.954900 -2.422915 0.023025 12 1 0 -0.954617 2.422905 0.023444 13 6 0 -0.725641 -0.771128 1.458095 14 1 0 -1.455982 -1.149351 2.197162 15 1 0 0.263406 -1.156017 1.784722 16 6 0 -0.725570 0.770848 1.458242 17 1 0 -1.455846 1.148991 2.197418 18 1 0 0.263519 1.155589 1.784902 19 8 0 1.676749 -1.162683 -0.182679 20 8 0 1.676558 1.162797 -0.183050 21 6 0 2.335072 0.000200 0.374763 22 1 0 2.197522 0.000375 1.464291 23 1 0 3.376932 0.000231 0.026356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.925542 0.000000 3 C 2.770571 2.666344 0.000000 4 C 1.488805 2.770881 1.925306 0.000000 5 H 1.084062 2.373944 3.591612 2.287478 0.000000 6 H 2.287482 3.592182 2.373804 1.084073 2.725247 7 C 2.591956 1.456855 2.394879 2.955802 2.808213 8 H 3.286731 2.204886 3.408623 3.818023 3.157293 9 C 2.955467 2.394836 1.456889 2.592044 3.402559 10 H 3.817608 3.408577 2.204908 3.286800 4.107596 11 H 3.620631 3.756953 1.092705 2.427936 4.426170 12 H 2.428139 1.092695 3.756931 3.620874 2.527471 13 C 3.082961 2.532011 1.516468 2.684847 4.065625 14 H 4.148872 3.293106 2.171769 3.713566 5.087220 15 H 3.313408 3.275946 2.137327 2.745194 4.386388 16 C 2.685052 1.516457 2.532019 3.082964 3.511153 17 H 3.713797 2.171751 3.293156 4.148890 4.429238 18 H 2.745500 2.137330 3.275913 3.313345 3.597520 19 O 2.344853 3.678248 2.707263 1.426996 3.247139 20 O 1.426934 2.707102 3.678209 2.344887 2.050900 21 C 2.343628 3.615192 3.615386 2.343689 3.195257 22 H 3.002543 3.741367 3.741761 3.002620 3.954350 23 H 3.093194 4.587567 4.587723 3.093244 3.722907 6 7 8 9 10 6 H 0.000000 7 C 3.403303 0.000000 8 H 4.108511 1.084057 0.000000 9 C 2.808639 1.354988 2.146849 0.000000 10 H 3.157721 2.146845 2.534175 1.084053 0.000000 11 H 2.527168 3.368187 4.302657 2.185993 2.496502 12 H 4.426716 2.186005 2.496544 3.368168 4.302640 13 C 3.510981 2.918450 3.987583 2.535351 3.463115 14 H 4.429023 3.475808 4.466480 2.994519 3.758350 15 H 3.597108 3.860644 4.941856 3.431081 4.308572 16 C 4.065760 2.535348 3.463120 2.918453 3.987584 17 H 5.087405 2.994538 3.758376 3.475861 4.466537 18 H 4.386381 3.431066 4.308567 3.860617 4.941826 19 O 2.050890 4.192975 5.131319 3.798699 4.520783 20 O 3.247067 3.798410 4.520400 4.192730 5.131023 21 C 3.195201 4.570135 5.461321 4.570207 5.461441 22 H 3.954368 4.818978 5.780111 4.819132 5.780355 23 H 3.722781 5.522093 6.348180 5.522153 6.348286 11 12 13 14 15 11 H 0.000000 12 H 4.845820 0.000000 13 C 2.200087 3.508918 0.000000 14 H 2.569030 4.211583 1.105744 0.000000 15 H 2.488549 4.170655 1.110422 1.768176 0.000000 16 C 3.508926 2.200091 1.541976 2.183270 2.190313 17 H 4.211584 2.569096 2.183267 2.298342 2.905032 18 H 4.170665 2.488509 2.190315 2.905063 2.311607 19 O 2.925077 4.452303 2.935461 3.934186 2.422446 20 O 4.452456 2.924653 3.493420 4.563359 3.353509 21 C 4.101113 4.100607 3.337143 4.360584 2.759823 22 H 4.229344 4.228555 3.023266 3.899623 2.276121 23 H 4.963508 4.963030 4.413159 5.421346 3.758032 16 17 18 19 20 16 C 0.000000 17 H 1.105747 0.000000 18 H 1.110418 1.768171 0.000000 19 O 3.493178 4.563096 3.353055 0.000000 20 O 2.935589 3.934308 2.422719 2.325479 0.000000 21 C 3.336968 4.360373 2.759484 1.447904 1.447905 22 H 3.022934 3.899217 2.275452 2.082407 2.082394 23 H 4.413011 5.421153 3.757748 2.070431 2.070430 21 22 23 21 C 0.000000 22 H 1.098177 0.000000 23 H 1.098571 1.859749 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): 1.9215140 1.1167113 1.0380484 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 384.3544152182 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\EXO\TS_IRC_PM6.chk" B after Tr= -0.000050 0.000000 0.000055 Rot= 1.000000 0.000000 -0.000017 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911065. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.424282372418E-01 A.U. after 13 cycles NFock= 12 Conv=0.94D-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=3.13D-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 -0.044559326 0.019390094 0.033866008 2 6 0.053949846 -0.013197962 -0.025883951 3 6 0.053958979 0.013183255 -0.025870186 4 6 -0.044566246 -0.019363458 0.033856232 5 1 0.002751112 -0.002956637 -0.001622425 6 1 0.002749825 0.002959724 -0.001622854 7 6 -0.003458967 -0.006326651 -0.006119883 8 1 -0.002365729 0.000967614 0.003127820 9 6 -0.003448733 0.006320642 -0.006115695 10 1 -0.002364745 -0.000969312 0.003127950 11 1 0.000434003 0.000512250 -0.000365297 12 1 0.000435720 -0.000513060 -0.000367442 13 6 -0.000726896 -0.000012976 0.001072422 14 1 -0.000996779 -0.000492595 -0.001378798 15 1 -0.000393800 0.000236288 0.001477412 16 6 -0.000727666 0.000012317 0.001068451 17 1 -0.000996185 0.000493245 -0.001378542 18 1 -0.000393524 -0.000236260 0.001475914 19 8 -0.002108924 0.001829304 -0.002672181 20 8 -0.002082571 -0.001830683 -0.002670690 21 6 -0.004636389 -0.000003743 -0.002535682 22 1 -0.000056247 -0.000000625 -0.000135960 23 1 -0.000396758 -0.000000770 -0.000332623 ------------------------------------------------------------------- Cartesian Forces: Max 0.053958979 RMS 0.014669257 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007962 at pt 45 Maximum DWI gradient std dev = 0.002425483 at pt 47 Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 1.54605 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.512573 0.750061 -0.906087 2 6 0 -0.995493 1.328950 0.071134 3 6 0 -0.995519 -1.328949 0.070854 4 6 0 0.512662 -0.750358 -0.905921 5 1 0 0.443568 1.351443 -1.808123 6 1 0 0.444010 -1.351945 -1.807860 7 6 0 -2.056225 0.675854 -0.700181 8 1 0 -2.698008 1.271024 -1.338937 9 6 0 -2.056234 -0.675604 -0.700342 10 1 0 -2.698041 -1.270607 -1.339226 11 1 0 -0.952828 -2.420910 0.021475 12 1 0 -0.952539 2.420897 0.021886 13 6 0 -0.725812 -0.771119 1.458332 14 1 0 -1.459998 -1.151282 2.191534 15 1 0 0.261808 -1.155180 1.790504 16 6 0 -0.725741 0.770839 1.458478 17 1 0 -1.459860 1.150924 2.191791 18 1 0 0.261922 1.154752 1.790679 19 8 0 1.676172 -1.162246 -0.183315 20 8 0 1.675988 1.162359 -0.183686 21 6 0 2.333549 0.000198 0.373944 22 1 0 2.197282 0.000373 1.463764 23 1 0 3.375373 0.000228 0.025062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.887946 0.000000 3 C 2.747915 2.657899 0.000000 4 C 1.500419 2.748216 1.887715 0.000000 5 H 1.086319 2.367068 3.575755 2.288298 0.000000 6 H 2.288302 3.576310 2.366926 1.086331 2.703388 7 C 2.578105 1.465133 2.395584 2.945435 2.816544 8 H 3.281249 2.211383 3.412600 3.818624 3.177436 9 C 2.945101 2.395535 1.465169 2.578192 3.403690 10 H 3.818213 3.412548 2.211405 3.281314 4.118825 11 H 3.614254 3.750432 1.093911 2.408002 4.419050 12 H 2.408190 1.093901 3.750412 3.614484 2.538066 13 C 3.072144 2.531272 1.519543 2.669071 4.067241 14 H 4.135384 3.295969 2.178208 3.694098 5.087676 15 H 3.311258 3.272299 2.137350 2.738160 4.389341 16 C 2.669273 1.519532 2.531282 3.072143 3.517821 17 H 3.694325 2.178191 3.296022 4.135401 4.434249 18 H 2.738457 2.137352 3.272266 3.311188 3.608747 19 O 2.352293 3.661775 2.688926 1.430234 3.236965 20 O 1.430170 2.688772 3.661742 2.352326 2.047781 21 C 2.348771 3.597193 3.597386 2.348834 3.187366 22 H 3.002744 3.728049 3.728440 3.002823 3.950462 23 H 3.102404 4.568599 4.568753 3.102455 3.712389 6 7 8 9 10 6 H 0.000000 7 C 3.404423 0.000000 8 H 4.119725 1.083570 0.000000 9 C 2.816958 1.351458 2.146867 0.000000 10 H 3.177848 2.146862 2.541631 1.083567 0.000000 11 H 2.537777 3.365742 4.304271 2.187377 2.494087 12 H 4.419577 2.187391 2.494135 3.365721 4.304255 13 C 3.517649 2.919402 3.985552 2.537523 3.459120 14 H 4.434035 3.472164 4.456957 2.990772 3.743428 15 H 3.608343 3.863867 4.943721 3.436223 4.309204 16 C 4.067369 2.537522 3.459126 2.919403 3.985551 17 H 5.087857 2.990793 3.743458 3.472219 4.457016 18 H 4.389325 3.436209 4.309200 3.863837 4.943688 19 O 2.047769 4.192439 5.137092 3.799341 4.525661 20 O 3.236888 3.799061 4.525290 4.192198 5.136801 21 C 3.187306 4.569504 5.464936 4.569572 5.465052 22 H 3.950475 4.819880 5.782175 4.820031 5.782415 23 H 3.712260 5.521296 6.353060 5.521351 6.353162 11 12 13 14 15 11 H 0.000000 12 H 4.841808 0.000000 13 C 2.199524 3.507671 0.000000 14 H 2.564826 4.210149 1.105051 0.000000 15 H 2.491361 4.170249 1.110510 1.767896 0.000000 16 C 3.507679 2.199529 1.541958 2.184275 2.189758 17 H 4.210150 2.564897 2.184272 2.302207 2.905734 18 H 4.170259 2.491319 2.189761 2.905768 2.309932 19 O 2.921955 4.448724 2.935560 3.933903 2.428258 20 O 4.448886 2.921529 3.493309 4.563882 3.356832 21 C 4.097106 4.096596 3.336243 4.361255 2.762907 22 H 4.226819 4.226029 3.023194 3.902775 2.277744 23 H 4.959360 4.958878 4.412364 5.422213 3.761123 16 17 18 19 20 16 C 0.000000 17 H 1.105055 0.000000 18 H 1.110506 1.767891 0.000000 19 O 3.493062 4.563615 3.356372 0.000000 20 O 2.935692 3.934027 2.428530 2.324605 0.000000 21 C 3.336068 4.361043 2.762566 1.447051 1.447051 22 H 3.022864 3.902369 2.277078 2.082332 2.082319 23 H 4.412217 5.422020 3.760838 2.069312 2.069308 21 22 23 21 C 0.000000 22 H 1.098306 0.000000 23 H 1.098688 1.859506 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): 1.9263849 1.1205694 1.0408424 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 384.6094680303 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\EXO\TS_IRC_PM6.chk" B after Tr= -0.000092 0.000000 0.000093 Rot= 1.000000 0.000000 -0.000018 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911065. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.518329693517E-01 A.U. after 13 cycles NFock= 12 Conv=0.55D-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 -0.044986785 0.017936776 0.034885392 2 6 0.054373908 -0.013849881 -0.027209146 3 6 0.054379447 0.013834596 -0.027192518 4 6 -0.044990783 -0.017908474 0.034872233 5 1 0.002275256 -0.003029896 -0.001172542 6 1 0.002273802 0.003033115 -0.001173269 7 6 -0.002298430 -0.004864920 -0.005393708 8 1 -0.002369887 0.001007220 0.003349267 9 6 -0.002287916 0.004857958 -0.005390163 10 1 -0.002368764 -0.001009072 0.003349284 11 1 0.000681633 0.000600391 -0.000470043 12 1 0.000683000 -0.000601152 -0.000472070 13 6 -0.000360871 0.000062849 0.000437631 14 1 -0.001161289 -0.000544988 -0.001669430 15 1 -0.000477152 0.000215465 0.001638961 16 6 -0.000361463 -0.000063455 0.000433125 17 1 -0.001160763 0.000545746 -0.001669302 18 1 -0.000476866 -0.000215518 0.001637568 19 8 -0.002861435 0.001905633 -0.002777199 20 8 -0.002834341 -0.001906850 -0.002775673 21 6 -0.005154013 -0.000004087 -0.002724723 22 1 -0.000073989 -0.000000578 -0.000148941 23 1 -0.000442299 -0.000000876 -0.000364736 ------------------------------------------------------------------- Cartesian Forces: Max 0.054379447 RMS 0.014829464 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 = 0.000006225 at pt 45 Maximum DWI gradient std dev = 0.001905295 at pt 47 Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 1.80373 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.498640 0.755377 -0.895152 2 6 0 -0.978641 1.324588 0.062563 3 6 0 -0.978665 -1.324591 0.062288 4 6 0 0.498728 -0.755664 -0.894991 5 1 0 0.451049 1.340384 -1.811946 6 1 0 0.451485 -1.340874 -1.811686 7 6 0 -2.056758 0.674508 -0.701735 8 1 0 -2.706786 1.274849 -1.326279 9 6 0 -2.056764 -0.674261 -0.701896 10 1 0 -2.706814 -1.274439 -1.326568 11 1 0 -0.949859 -2.418616 0.019548 12 1 0 -0.949565 2.418600 0.019952 13 6 0 -0.725870 -0.771089 1.458360 14 1 0 -1.464594 -1.153368 2.184879 15 1 0 0.259906 -1.154450 1.796815 16 6 0 -0.725799 0.770808 1.458504 17 1 0 -1.464454 1.153013 2.185137 18 1 0 0.260021 1.154022 1.796985 19 8 0 1.675416 -1.161797 -0.183968 20 8 0 1.675238 1.161910 -0.184339 21 6 0 2.331876 0.000197 0.373075 22 1 0 2.196970 0.000370 1.463194 23 1 0 3.373656 0.000225 0.023660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.850291 0.000000 3 C 2.724957 2.649179 0.000000 4 C 1.511041 2.725248 1.850068 0.000000 5 H 1.088581 2.357550 3.557938 2.288339 0.000000 6 H 2.288346 3.558477 2.357408 1.088592 2.681258 7 C 2.563983 1.472784 2.396333 2.934834 2.822243 8 H 3.275741 2.217620 3.416373 3.818941 3.195635 9 C 2.934502 2.396277 1.472821 2.564069 3.402958 10 H 3.818535 3.416315 2.217642 3.275803 4.128558 11 H 3.606807 3.743562 1.095238 2.387508 4.409874 12 H 2.387682 1.095228 3.743544 3.607025 2.545607 13 C 3.060808 2.530614 1.522921 2.652949 4.066738 14 H 4.121188 3.298582 2.184225 3.674017 5.085577 15 H 3.309248 3.269137 2.138128 2.731645 4.391342 16 C 2.653147 1.522910 2.530624 3.060804 3.522106 17 H 3.674239 2.184210 3.298636 4.121204 4.436319 18 H 2.731933 2.138129 3.269104 3.309171 3.618784 19 O 2.359267 3.645120 2.670447 1.433559 3.226498 20 O 1.433494 2.670299 3.645095 2.359300 2.044406 21 C 2.353603 3.579099 3.579292 2.353667 3.179297 22 H 3.002691 3.714811 3.715201 3.002774 3.945936 23 H 3.111299 4.549498 4.549651 3.111350 3.702311 6 7 8 9 10 6 H 0.000000 7 C 3.403680 0.000000 8 H 4.129443 1.083052 0.000000 9 C 2.822644 1.348769 2.147420 0.000000 10 H 3.196030 2.147413 2.549288 1.083049 0.000000 11 H 2.545331 3.363464 4.305778 2.188263 2.491598 12 H 4.410384 2.188279 2.491652 3.363442 4.305761 13 C 3.521935 2.920107 3.982977 2.539165 3.454465 14 H 4.436108 3.467611 4.446067 2.985578 3.726665 15 H 3.618389 3.867140 4.945348 3.441089 4.309448 16 C 4.066859 2.539165 3.454473 2.920106 3.982974 17 H 5.085754 2.985602 3.726697 3.467667 4.446128 18 H 4.391318 3.441075 4.309445 3.867106 4.945312 19 O 2.044392 4.191565 5.142549 3.799356 4.530139 20 O 3.226416 3.799086 4.529781 4.191327 5.142263 21 C 3.179233 4.568371 5.468149 4.568437 5.468261 22 H 3.945946 4.820330 5.783794 4.820476 5.784031 23 H 3.702178 5.519986 6.357576 5.520038 6.357672 11 12 13 14 15 11 H 0.000000 12 H 4.837216 0.000000 13 C 2.198795 3.506162 0.000000 14 H 2.560169 4.208459 1.104392 0.000000 15 H 2.494058 4.169742 1.110527 1.767624 0.000000 16 C 3.506169 2.198801 1.541896 2.185381 2.189220 17 H 4.208458 2.560244 2.185378 2.306381 2.906647 18 H 4.169752 2.494013 2.189223 2.906683 2.308472 19 O 2.917718 4.444249 2.935314 3.933341 2.434589 20 O 4.444421 2.917292 3.492888 4.564237 3.360605 21 C 4.092117 4.091604 3.335046 4.361941 2.766461 22 H 4.223522 4.222732 3.022940 3.906276 2.279722 23 H 4.954148 4.953664 4.411281 5.423127 3.764676 16 17 18 19 20 16 C 0.000000 17 H 1.104395 0.000000 18 H 1.110524 1.767620 0.000000 19 O 3.492636 4.563966 3.360139 0.000000 20 O 2.935451 3.933467 2.434861 2.323707 0.000000 21 C 3.334872 4.361729 2.766119 1.446191 1.446189 22 H 3.022610 3.905870 2.279057 2.082257 2.082245 23 H 4.411134 5.422934 3.764392 2.068193 2.068187 21 22 23 21 C 0.000000 22 H 1.098434 0.000000 23 H 1.098816 1.859259 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): 1.9317238 1.1246788 1.0437733 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 384.8962952434 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\EXO\TS_IRC_PM6.chk" B after Tr= -0.000135 0.000000 0.000126 Rot= 1.000000 0.000000 -0.000020 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911065. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.612295209301E-01 A.U. after 12 cycles NFock= 11 Conv=0.70D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.88D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.72D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.71D-04 Max=3.07D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.97D-05 Max=6.66D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.09D-05 Max=1.44D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.53D-06 Max=2.42D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 68 RMS=3.96D-07 Max=3.43D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=5.48D-08 Max=4.67D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=8.25D-09 Max=7.98D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.044216857 0.016197078 0.035031959 2 6 0.053556562 -0.014047649 -0.027683019 3 6 0.053557919 0.014031706 -0.027663520 4 6 -0.044217607 -0.016167117 0.035015579 5 1 0.001754139 -0.003011114 -0.000743662 6 1 0.001752647 0.003014453 -0.000744712 7 6 -0.001125852 -0.003672256 -0.004598013 8 1 -0.002311856 0.001019717 0.003511445 9 6 -0.001115432 0.003664369 -0.004595006 10 1 -0.002310639 -0.001021688 0.003511349 11 1 0.000914831 0.000661498 -0.000566662 12 1 0.000915872 -0.000662250 -0.000568571 13 6 -0.000011089 0.000125768 -0.000258099 14 1 -0.001304208 -0.000573888 -0.001930515 15 1 -0.000558719 0.000178900 0.001757379 16 6 -0.000011447 -0.000126305 -0.000263198 17 1 -0.001303765 0.000574754 -0.001930548 18 1 -0.000558431 -0.000179014 0.001756104 19 8 -0.003634124 0.001931594 -0.002820887 20 8 -0.003606607 -0.001932685 -0.002819323 21 6 -0.005588765 -0.000004361 -0.002848078 22 1 -0.000094044 -0.000000559 -0.000159208 23 1 -0.000482529 -0.000000949 -0.000390796 ------------------------------------------------------------------- Cartesian Forces: Max 0.053557919 RMS 0.014643388 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= -0.0010579708 Current lowest Hessian eigenvalue = 0.0006212033 Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005342 at pt 67 Maximum DWI gradient std dev = 0.001579580 at pt 47 Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 2.06141 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.484810 0.760231 -0.884057 2 6 0 -0.961845 1.320135 0.053775 3 6 0 -0.961870 -1.320144 0.053507 4 6 0 0.484898 -0.760509 -0.883902 5 1 0 0.456718 1.329264 -1.814284 6 1 0 0.457149 -1.329742 -1.814029 7 6 0 -2.056933 0.673475 -0.703064 8 1 0 -2.715449 1.278767 -1.312828 9 6 0 -2.056936 -0.673230 -0.703224 10 1 0 -2.715473 -1.278365 -1.313118 11 1 0 -0.945990 -2.416089 0.017237 12 1 0 -0.945693 2.416070 0.017633 13 6 0 -0.725824 -0.771039 1.458164 14 1 0 -1.469793 -1.155567 2.177161 15 1 0 0.257664 -1.153867 1.803638 16 6 0 -0.725753 0.770758 1.458306 17 1 0 -1.469652 1.155216 2.177418 18 1 0 0.257780 1.153438 1.803803 19 8 0 1.674459 -1.161338 -0.184641 20 8 0 1.674288 1.161451 -0.185011 21 6 0 2.330040 0.000196 0.372157 22 1 0 2.196572 0.000368 1.462577 23 1 0 3.371757 0.000221 0.022138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.812687 0.000000 3 C 2.701827 2.640279 0.000000 4 C 1.520740 2.702107 1.812475 0.000000 5 H 1.090829 2.345645 3.538417 2.287696 0.000000 6 H 2.287706 3.538939 2.345506 1.090840 2.659006 7 C 2.549656 1.479930 2.397098 2.924024 2.825476 8 H 3.270226 2.223609 3.419977 3.819010 3.211954 9 C 2.923694 2.397035 1.479969 2.549742 3.400426 10 H 3.818609 3.419913 2.223630 3.270286 4.136869 11 H 3.598406 3.736436 1.096660 2.366524 4.398832 12 H 2.366682 1.096649 3.736421 3.598612 2.550259 13 C 3.049004 2.530025 1.526530 2.636519 4.064308 14 H 4.106314 3.300891 2.189744 3.653354 5.081089 15 H 3.307427 3.266482 2.139595 2.725662 4.392598 16 C 2.636710 1.526520 2.530036 3.048999 3.524204 17 H 3.653569 2.189732 3.300946 4.106330 4.435637 18 H 2.725939 2.139596 3.266449 3.307345 3.627815 19 O 2.365772 3.628313 2.651823 1.436901 3.215856 20 O 1.436837 2.651678 3.628296 2.365804 2.040874 21 C 2.358093 3.560915 3.561110 2.358157 3.171164 22 H 3.002368 3.701636 3.702025 3.002453 3.940922 23 H 3.119819 4.530264 4.530417 3.119868 3.692730 6 7 8 9 10 6 H 0.000000 7 C 3.401137 0.000000 8 H 4.137740 1.082512 0.000000 9 C 2.825866 1.346705 2.148383 0.000000 10 H 3.212333 2.148375 2.557131 1.082510 0.000000 11 H 2.549997 3.361314 4.307204 2.188794 2.489041 12 H 4.399324 2.188812 2.489100 3.361290 4.307187 13 C 3.524035 2.920511 3.979788 2.540281 3.449070 14 H 4.435430 3.462055 4.433696 2.978927 3.707943 15 H 3.627428 3.870412 4.946661 3.445684 4.309200 16 C 4.064423 2.540281 3.449079 2.920508 3.979784 17 H 5.081262 2.978951 3.707976 3.462112 4.433759 18 H 4.392566 3.445670 4.309197 3.870376 4.946624 19 O 2.040860 4.190297 5.147641 3.798748 4.534165 20 O 3.215768 3.798488 4.533820 4.190064 5.147361 21 C 3.171098 4.566721 5.470911 4.566783 5.471020 22 H 3.940930 4.820309 5.784904 4.820452 5.785138 23 H 3.692594 5.518140 6.361673 5.518188 6.361765 11 12 13 14 15 11 H 0.000000 12 H 4.832159 0.000000 13 C 2.197938 3.504445 0.000000 14 H 2.555104 4.206523 1.103770 0.000000 15 H 2.496641 4.169212 1.110476 1.767379 0.000000 16 C 3.504452 2.197945 1.541798 2.186568 2.188731 17 H 4.206522 2.555182 2.186565 2.310784 2.907782 18 H 4.169221 2.496595 2.188734 2.907819 2.307305 19 O 2.912372 4.438914 2.934706 3.932488 2.441437 20 O 4.439094 2.911946 3.492146 4.564393 3.364854 21 C 4.086168 4.085653 3.333544 4.362632 2.770512 22 H 4.219475 4.218685 3.022497 3.910122 2.282093 23 H 4.947881 4.947395 4.409896 5.424075 3.768719 16 17 18 19 20 16 C 0.000000 17 H 1.103773 0.000000 18 H 1.110472 1.767375 0.000000 19 O 3.491889 4.564119 3.364383 0.000000 20 O 2.934847 3.932616 2.441708 2.322789 0.000000 21 C 3.333370 4.362419 2.770169 1.445327 1.445324 22 H 3.022168 3.909715 2.281429 2.082183 2.082172 23 H 4.409750 5.423882 3.768434 2.067075 2.067068 21 22 23 21 C 0.000000 22 H 1.098558 0.000000 23 H 1.098949 1.859012 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): 1.9375088 1.1290410 1.0468422 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 385.2143971157 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\EXO\TS_IRC_PM6.chk" B after Tr= -0.000178 0.000000 0.000154 Rot= 1.000000 0.000000 -0.000021 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911065. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.704171110572E-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=2.94D-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=7.08D-09 Max=7.39D-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 -0.042354942 0.014283760 0.034341439 2 6 0.051619370 -0.013787934 -0.027325408 3 6 0.051616173 0.013771316 -0.027303198 4 6 -0.042352295 -0.014252267 0.034322107 5 1 0.001238246 -0.002919472 -0.000370132 6 1 0.001236830 0.002922939 -0.000371516 7 6 0.000002743 -0.002735184 -0.003775187 8 1 -0.002204106 0.001008742 0.003617304 9 6 0.000012691 0.002726402 -0.003772599 10 1 -0.002202847 -0.001010797 0.003617099 11 1 0.001118387 0.000690462 -0.000649060 12 1 0.001119135 -0.000691238 -0.000650854 13 6 0.000293514 0.000173248 -0.000963859 14 1 -0.001421045 -0.000578866 -0.002151893 15 1 -0.000636024 0.000130788 0.001831804 16 6 0.000293458 -0.000173706 -0.000969611 17 1 -0.001420697 0.000579839 -0.002152125 18 1 -0.000635740 -0.000130946 0.001830661 19 8 -0.004388752 0.001909053 -0.002808636 20 8 -0.004361107 -0.001910014 -0.002807033 21 6 -0.005939952 -0.000004571 -0.002911237 22 1 -0.000115802 -0.000000561 -0.000166885 23 1 -0.000517238 -0.000000994 -0.000411180 ------------------------------------------------------------------- Cartesian Forces: Max 0.051619370 RMS 0.014136019 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 = 0.000005088 at pt 29 Maximum DWI gradient std dev = 0.001387438 at pt 71 Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 2.31909 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.471143 0.764650 -0.872829 2 6 0 -0.945110 1.315642 0.044841 3 6 0 -0.945136 -1.315656 0.044580 4 6 0 0.471232 -0.764916 -0.872680 5 1 0 0.460670 1.318100 -1.815355 6 1 0 0.461096 -1.318564 -1.815106 7 6 0 -2.056752 0.672674 -0.704177 8 1 0 -2.724002 1.282782 -1.298463 9 6 0 -2.056751 -0.672433 -0.704336 10 1 0 -2.724021 -1.282388 -1.298754 11 1 0 -0.941217 -2.413392 0.014530 12 1 0 -0.940917 2.413370 0.014919 13 6 0 -0.725685 -0.770975 1.457727 14 1 0 -1.475642 -1.157842 2.168314 15 1 0 0.255030 -1.153466 1.810981 16 6 0 -0.725614 0.770694 1.457867 17 1 0 -1.475500 1.157495 2.168570 18 1 0 0.255147 1.153036 1.811142 19 8 0 1.673276 -1.160870 -0.185333 20 8 0 1.673112 1.160983 -0.185704 21 6 0 2.328017 0.000194 0.371186 22 1 0 2.196066 0.000366 1.461907 23 1 0 3.369648 0.000217 0.020478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.775241 0.000000 3 C 2.678649 2.631299 0.000000 4 C 1.529566 2.678916 1.775044 0.000000 5 H 1.093057 2.331641 3.517432 2.286418 0.000000 6 H 2.286431 3.517934 2.331509 1.093067 2.636665 7 C 2.535183 1.486669 2.397871 2.913033 2.826430 8 H 3.264747 2.229350 3.423450 3.818884 3.226540 9 C 2.912703 2.397802 1.486708 2.535269 3.396173 10 H 3.818487 3.423380 2.229368 3.264806 4.143872 11 H 3.589166 3.729160 1.098154 2.345128 4.386092 12 H 2.345269 1.098143 3.729147 3.589360 2.552247 13 C 3.036779 2.529499 1.530301 2.619818 4.060141 14 H 4.090782 3.302837 2.194673 3.632129 5.074369 15 H 3.305860 3.264366 2.141700 2.720249 4.393318 16 C 2.620001 1.530292 2.529511 3.036773 3.524331 17 H 3.632334 2.194664 3.302891 4.090799 4.432404 18 H 2.720514 2.141700 3.264332 3.305773 3.636065 19 O 2.371792 3.611376 2.633041 1.440186 3.205102 20 O 1.440122 2.632899 3.611370 2.371822 2.037269 21 C 2.362191 3.542635 3.542833 2.362255 3.163041 22 H 3.001747 3.688498 3.688887 3.001834 3.935540 23 H 3.127889 4.510884 4.511038 3.127935 3.683646 6 7 8 9 10 6 H 0.000000 7 C 3.396873 0.000000 8 H 4.144728 1.081957 0.000000 9 C 2.826809 1.345106 2.149668 0.000000 10 H 3.226902 2.149660 2.565170 1.081955 0.000000 11 H 2.551999 3.359280 4.308593 2.189092 2.486418 12 H 4.386567 2.189112 2.486482 3.359255 4.308576 13 C 3.524165 2.920563 3.975899 2.540859 3.442830 14 H 4.432203 3.455385 4.419682 2.970763 3.687075 15 H 3.635689 3.873647 4.947583 3.450007 4.308343 16 C 4.060251 2.540860 3.442840 2.920559 3.975894 17 H 5.074539 2.970788 3.687109 3.455441 4.419747 18 H 4.393279 3.449993 4.308342 3.873608 4.947543 19 O 2.037255 4.188578 5.152334 3.797504 4.537697 20 O 3.205010 3.797255 4.537365 4.188349 5.152059 21 C 3.162972 4.564519 5.473176 4.564577 5.473281 22 H 3.935545 4.819790 5.785439 4.819930 5.785669 23 H 3.683508 5.515717 6.365308 5.515761 6.365394 11 12 13 14 15 11 H 0.000000 12 H 4.826762 0.000000 13 C 2.196999 3.502581 0.000000 14 H 2.549667 4.204354 1.103194 0.000000 15 H 2.499131 4.168746 1.110355 1.767182 0.000000 16 C 3.502586 2.197007 1.541669 2.187813 2.188320 17 H 4.204352 2.549748 2.187811 2.315337 2.909148 18 H 4.168755 2.499085 2.188322 2.909186 2.306502 19 O 2.905913 4.432753 2.933714 3.931330 2.448826 20 O 4.432941 2.905490 3.491067 4.564318 3.369626 21 C 4.079276 4.078759 3.331722 4.363318 2.775107 22 H 4.214697 4.213909 3.021856 3.914320 2.284908 23 H 4.940557 4.940071 4.408194 5.425048 3.773292 16 17 18 19 20 16 C 0.000000 17 H 1.103196 0.000000 18 H 1.110352 1.767177 0.000000 19 O 3.490805 4.564041 3.369149 0.000000 20 O 2.933860 3.931459 2.449098 2.321852 0.000000 21 C 3.331548 4.363104 2.774763 1.444461 1.444457 22 H 3.021529 3.913914 2.284246 2.082109 2.082098 23 H 4.408049 5.424855 3.773008 2.065952 2.065943 21 22 23 21 C 0.000000 22 H 1.098673 0.000000 23 H 1.099086 1.858766 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): 1.9437174 1.1336640 1.0500525 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 385.5635128464 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\EXO\TS_IRC_PM6.chk" B after Tr= -0.000222 0.000000 0.000179 Rot= 1.000000 0.000000 -0.000023 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911065. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.792023911511E-01 A.U. after 11 cycles NFock= 10 Conv=0.82D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.80D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.72D-03 Max=1.57D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.64D-04 Max=2.38D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.27D-05 Max=4.75D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=8.08D-06 Max=8.46D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.00D-06 Max=2.23D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=3.30D-07 Max=2.76D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 31 RMS=4.76D-08 Max=3.40D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=6.12D-09 Max=6.28D-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 -0.039431010 0.012241166 0.032795206 2 6 0.048583278 -0.013055853 -0.026135272 3 6 0.048575468 0.013038650 -0.026110761 4 6 -0.039425045 -0.012208409 0.032773368 5 1 0.000763344 -0.002769681 -0.000071332 6 1 0.000762083 0.002773274 -0.000073032 7 6 0.001053219 -0.002008688 -0.002941977 8 1 -0.002054668 0.000975910 0.003664913 9 6 0.001062323 0.001999044 -0.002939669 10 1 -0.002053429 -0.000978014 0.003664599 11 1 0.001280843 0.000683676 -0.000711815 12 1 0.001281337 -0.000684493 -0.000713499 13 6 0.000530589 0.000203583 -0.001636596 14 1 -0.001507774 -0.000559656 -0.002323789 15 1 -0.000706670 0.000075018 0.001861517 16 6 0.000530910 -0.000203962 -0.001643049 17 1 -0.001507527 0.000560732 -0.002324256 18 1 -0.000706404 -0.000075200 0.001860518 19 8 -0.005086132 0.001836634 -0.002741060 20 8 -0.005058637 -0.001837431 -0.002739394 21 6 -0.006201749 -0.000004708 -0.002917070 22 1 -0.000138754 -0.000000573 -0.000171926 23 1 -0.000545594 -0.000001018 -0.000425624 ------------------------------------------------------------------- Cartesian Forces: Max 0.048583278 RMS 0.013307975 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 = 0.000005221 at pt 29 Maximum DWI gradient std dev = 0.001307906 at pt 71 Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 2.57678 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.457709 0.768642 -0.861492 2 6 0 -0.928433 1.311168 0.035826 3 6 0 -0.928463 -1.311189 0.035575 4 6 0 0.457801 -0.768897 -0.861352 5 1 0 0.463021 1.306849 -1.815383 6 1 0 0.463442 -1.307297 -1.815142 7 6 0 -2.056197 0.672046 -0.705070 8 1 0 -2.732476 1.286913 -1.282989 9 6 0 -2.056193 -0.671808 -0.705229 10 1 0 -2.732490 -1.286528 -1.283281 11 1 0 -0.935507 -2.410600 0.011410 12 1 0 -0.935206 2.410574 0.011792 13 6 0 -0.725466 -0.770898 1.457029 14 1 0 -1.482227 -1.160152 2.158224 15 1 0 0.251929 -1.153286 1.818895 16 6 0 -0.725395 0.770617 1.457166 17 1 0 -1.482084 1.159809 2.158477 18 1 0 0.252047 1.152855 1.819052 19 8 0 1.671832 -1.160394 -0.186051 20 8 0 1.671675 1.160507 -0.186421 21 6 0 2.325771 0.000192 0.370152 22 1 0 2.195424 0.000364 1.461173 23 1 0 3.367280 0.000213 0.018648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.738074 0.000000 3 C 2.655541 2.622357 0.000000 4 C 1.537540 2.655795 1.737897 0.000000 5 H 1.095264 2.315844 3.495196 2.284497 0.000000 6 H 2.284514 3.495677 2.315721 1.095272 2.614147 7 C 2.520619 1.493069 2.398657 2.901883 2.825283 8 H 3.259378 2.234822 3.426836 3.818639 3.239605 9 C 2.901554 2.398583 1.493108 2.520707 3.390275 10 H 3.818245 3.426761 2.234838 3.259436 4.149702 11 H 3.579188 3.721855 1.099699 2.323404 4.371782 12 H 2.323527 1.099689 3.721845 3.579370 2.551826 13 C 3.024173 2.529034 1.534162 2.602885 4.054406 14 H 4.074589 3.304343 2.198887 3.610349 5.065534 15 H 3.304637 3.262840 2.144409 2.715485 4.393722 16 C 2.603059 1.534155 2.529046 3.024166 3.522706 17 H 3.610543 2.198883 3.304397 4.074607 4.426806 18 H 2.715738 2.144410 3.262807 3.304547 3.643808 19 O 2.377288 3.594333 2.614076 1.443320 3.194251 20 O 1.443258 2.613935 3.594340 2.377315 2.033662 21 C 2.365824 3.524242 3.524444 2.365886 3.154957 22 H 3.000780 3.675365 3.675755 3.000870 3.929879 23 H 3.135401 4.491331 4.491489 3.135443 3.675009 6 7 8 9 10 6 H 0.000000 7 C 3.390964 0.000000 8 H 4.150543 1.081390 0.000000 9 C 2.825653 1.343854 2.151222 0.000000 10 H 3.239952 2.151212 2.573441 1.081389 0.000000 11 H 2.551593 3.357379 4.310008 2.189270 2.483729 12 H 4.372239 2.189290 2.483798 3.357352 4.309989 13 C 3.522545 2.920206 3.971193 2.540868 3.435595 14 H 4.426614 3.447440 4.403770 2.960959 3.663752 15 H 3.643443 3.876813 4.948022 3.454048 4.306739 16 C 4.054511 2.540869 3.435606 2.920200 3.971187 17 H 5.065701 2.960983 3.663785 3.447496 4.403837 18 H 4.393677 3.454035 4.306739 3.876772 4.947981 19 O 2.033648 4.186337 5.156599 3.795581 4.540691 20 O 3.194154 3.795342 4.540373 4.186113 5.156332 21 C 3.154887 4.561703 5.474888 4.561759 5.474989 22 H 3.929883 4.818719 5.785312 4.818855 5.785539 23 H 3.674867 5.512643 6.368429 5.512683 6.368510 11 12 13 14 15 11 H 0.000000 12 H 4.821174 0.000000 13 C 2.196031 3.500637 0.000000 14 H 2.543881 4.201962 1.102669 0.000000 15 H 2.501569 4.168453 1.110166 1.767056 0.000000 16 C 3.500643 2.196039 1.541515 2.189096 2.188015 17 H 4.201959 2.543962 2.189093 2.319961 2.910760 18 H 4.168461 2.501522 2.188017 2.910798 2.306141 19 O 2.898314 4.425789 2.932312 3.929849 2.456823 20 O 4.425985 2.897893 3.489633 4.563980 3.374997 21 C 4.071432 4.070913 3.329554 4.363994 2.780322 22 H 4.209191 4.208404 3.021003 3.918902 2.288240 23 H 4.932145 4.931661 4.406146 5.426044 3.778473 16 17 18 19 20 16 C 0.000000 17 H 1.102672 0.000000 18 H 1.110162 1.767051 0.000000 19 O 3.489364 4.563698 3.374514 0.000000 20 O 2.932463 3.929979 2.457096 2.320902 0.000000 21 C 3.329380 4.363780 2.779977 1.443593 1.443588 22 H 3.020677 3.918496 2.287581 2.082031 2.082021 23 H 4.406001 5.425851 3.778189 2.064814 2.064804 21 22 23 21 C 0.000000 22 H 1.098780 0.000000 23 H 1.099225 1.858528 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): 1.9503313 1.1385666 1.0534133 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 385.9439918584 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\EXO\TS_IRC_PM6.chk" B after Tr= -0.000267 0.000000 0.000201 Rot= 1.000000 0.000000 -0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911065. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.873869424030E-01 A.U. after 11 cycles NFock= 10 Conv=0.72D-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=4.97D-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 -0.035427476 0.010078751 0.030336178 2 6 0.044408914 -0.011827403 -0.024095579 3 6 0.044396868 0.011809893 -0.024069492 4 6 -0.035418663 -0.010045225 0.030312574 5 1 0.000354902 -0.002571012 0.000142289 6 1 0.000353849 0.002574736 0.000140316 7 6 0.001998286 -0.001444101 -0.002100704 8 1 -0.001868293 0.000920450 0.003647556 9 6 0.002006160 0.001433623 -0.002098560 10 1 -0.001867135 -0.000922561 0.003647150 11 1 0.001392527 0.000638254 -0.000749638 12 1 0.001392798 -0.000639121 -0.000751209 13 6 0.000678972 0.000214502 -0.002236781 14 1 -0.001559803 -0.000515467 -0.002434881 15 1 -0.000768146 0.000015200 0.001844851 16 6 0.000679740 -0.000214805 -0.002243943 17 1 -0.001559666 0.000516637 -0.002435615 18 1 -0.000767905 -0.000015390 0.001844005 19 8 -0.005682039 0.001709366 -0.002614317 20 8 -0.005654974 -0.001709940 -0.002612567 21 6 -0.006360460 -0.000004770 -0.002864446 22 1 -0.000162478 -0.000000594 -0.000174064 23 1 -0.000565977 -0.000001022 -0.000433124 ------------------------------------------------------------------- Cartesian Forces: Max 0.044408914 RMS 0.012145640 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005559 at pt 19 Maximum DWI gradient std dev = 0.001351462 at pt 36 Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 2.83447 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.444606 0.772194 -0.850083 2 6 0 -0.911817 1.306792 0.026800 3 6 0 -0.911853 -1.306820 0.026559 4 6 0 0.444702 -0.772436 -0.849952 5 1 0 0.463892 1.295401 -1.814593 6 1 0 0.464309 -1.295831 -1.814362 7 6 0 -2.055229 0.671549 -0.705723 8 1 0 -2.740937 1.291192 -1.266092 9 6 0 -2.055223 -0.671316 -0.705881 10 1 0 -2.740946 -1.290817 -1.266386 11 1 0 -0.928784 -2.407803 0.007839 12 1 0 -0.928482 2.407773 0.008215 13 6 0 -0.725186 -0.770812 1.456035 14 1 0 -1.489701 -1.162449 2.146690 15 1 0 0.248237 -1.153375 1.827485 16 6 0 -0.725114 0.770531 1.456169 17 1 0 -1.489557 1.162112 2.146938 18 1 0 0.248356 1.152944 1.827639 19 8 0 1.670074 -1.159915 -0.186799 20 8 0 1.669925 1.160027 -0.187168 21 6 0 2.323241 0.000191 0.369039 22 1 0 2.194598 0.000361 1.460358 23 1 0 3.364582 0.000208 0.016602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.701352 0.000000 3 C 2.632637 2.613612 0.000000 4 C 1.544630 2.632874 1.701198 0.000000 5 H 1.097451 2.298572 3.471897 2.281852 0.000000 6 H 2.281875 3.472355 2.298463 1.097458 2.591232 7 C 2.506021 1.499171 2.399477 2.890597 2.822190 8 H 3.254244 2.239976 3.430184 3.818380 3.251431 9 C 2.890269 2.399398 1.499209 2.506113 3.382774 10 H 3.817992 3.430104 2.239988 3.254303 4.154521 11 H 3.568559 3.714682 1.101273 2.301455 4.355976 12 H 2.301556 1.101263 3.714675 3.568727 2.549256 13 C 3.011222 2.528633 1.538034 2.585771 4.047240 14 H 4.057712 3.305305 2.202205 3.588019 5.054633 15 H 3.303899 3.261996 2.147717 2.711528 4.394058 16 C 2.585932 1.538029 2.528644 3.011214 3.519533 17 H 3.588197 2.202205 3.305356 4.057732 4.418989 18 H 2.711766 2.147718 3.261964 3.303805 3.651384 19 O 2.382176 3.577209 2.594889 1.446184 3.183263 20 O 1.446125 2.594747 3.577232 2.382198 2.030111 21 C 2.368865 3.505700 3.505909 2.368924 3.146903 22 H 2.999389 3.662194 3.662585 2.999480 3.924000 23 H 3.142192 4.471560 4.471724 3.142228 3.666715 6 7 8 9 10 6 H 0.000000 7 C 3.383451 0.000000 8 H 4.155345 1.080817 0.000000 9 C 2.822550 1.342865 2.153016 0.000000 10 H 3.251763 2.153005 2.582009 1.080816 0.000000 11 H 2.549041 3.355661 4.311538 2.189440 2.480975 12 H 4.356413 2.189461 2.481049 3.355632 4.311519 13 C 3.519380 2.919352 3.965487 2.540231 3.427137 14 H 4.418809 3.437969 4.385547 2.949268 3.637468 15 H 3.651032 3.879877 4.947857 3.457781 4.304201 16 C 4.047339 2.540233 3.427147 2.919344 3.965481 17 H 5.054798 2.949290 3.637497 3.438025 4.385615 18 H 4.394008 3.457769 4.304202 3.879835 4.947816 19 O 2.030099 4.183470 5.160408 3.792889 4.543098 20 O 3.183160 3.792662 4.542795 4.183253 5.160148 21 C 3.146830 4.558162 5.475969 4.558214 5.476066 22 H 3.924003 4.816994 5.784399 4.817127 5.784623 23 H 3.666569 5.508793 6.370974 5.508830 6.371050 11 12 13 14 15 11 H 0.000000 12 H 4.815576 0.000000 13 C 2.195099 3.498702 0.000000 14 H 2.537757 4.199348 1.102210 0.000000 15 H 2.504013 4.168475 1.109901 1.767032 0.000000 16 C 3.498706 2.195106 1.541343 2.190393 2.187853 17 H 4.199346 2.537837 2.190390 2.324562 2.912638 18 H 4.168482 2.503966 2.187855 2.912676 2.306319 19 O 2.889493 4.418022 2.930456 3.928021 2.465564 20 O 4.418227 2.889076 3.487809 4.563335 3.381103 21 C 4.062581 4.062062 3.326997 4.364665 2.786292 22 H 4.202925 4.202140 3.019911 3.923931 2.292206 23 H 4.922559 4.922076 4.403707 5.427071 3.784397 16 17 18 19 20 16 C 0.000000 17 H 1.102212 0.000000 18 H 1.109898 1.767026 0.000000 19 O 3.487534 4.563048 3.380614 0.000000 20 O 2.930610 3.928153 2.465837 2.319942 0.000000 21 C 3.326822 4.364450 2.785947 1.442715 1.442709 22 H 3.019586 3.923526 2.291549 2.081944 2.081934 23 H 4.403563 5.426880 3.784113 2.063641 2.063629 21 22 23 21 C 0.000000 22 H 1.098874 0.000000 23 H 1.099365 1.858304 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): 1.9573401 1.1437857 1.0569425 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 386.3571794213 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\EXO\TS_IRC_PM6.chk" B after Tr= -0.000318 0.000000 0.000220 Rot= 1.000000 0.000000 -0.000026 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911065. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.947607202647E-01 A.U. after 11 cycles NFock= 10 Conv=0.56D-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=3.57D-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 -0.030307887 0.007795929 0.026881643 2 6 0.039028285 -0.010076244 -0.021184527 3 6 0.039013018 0.010058967 -0.021158059 4 6 -0.030297244 -0.007762429 0.026857429 5 1 0.000031683 -0.002326478 0.000265434 6 1 0.000030850 0.002330316 0.000263264 7 6 0.002807150 -0.000998701 -0.001244434 8 1 -0.001646988 0.000838750 0.003552564 9 6 0.002813428 0.000987431 -0.001242325 10 1 -0.001645980 -0.000840822 0.003552090 11 1 0.001443701 0.000551994 -0.000756811 12 1 0.001443771 -0.000552894 -0.000758258 13 6 0.000713954 0.000202133 -0.002723515 14 1 -0.001570695 -0.000444490 -0.002470030 15 1 -0.000817354 -0.000045034 0.001778201 16 6 0.000715223 -0.000202366 -0.002731336 17 1 -0.001570665 0.000445738 -0.002471049 18 1 -0.000817146 0.000044852 0.001777510 19 8 -0.006120588 0.001517557 -0.002419453 20 8 -0.006094229 -0.001517833 -0.002417599 21 6 -0.006390173 -0.000004748 -0.002746486 22 1 -0.000186551 -0.000000617 -0.000172654 23 1 -0.000575563 -0.000001009 -0.000431600 ------------------------------------------------------------------- Cartesian Forces: Max 0.039028285 RMS 0.010629967 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 = 0.000006013 at pt 19 Maximum DWI gradient std dev = 0.001563814 at pt 36 Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 3.09214 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.431991 0.775250 -0.838660 2 6 0 -0.895268 1.302635 0.017848 3 6 0 -0.895311 -1.302670 0.017620 4 6 0 0.432092 -0.775476 -0.838541 5 1 0 0.463398 1.283564 -1.813236 6 1 0 0.463810 -1.283973 -1.813017 7 6 0 -2.053767 0.671157 -0.706077 8 1 0 -2.749499 1.295660 -1.247259 9 6 0 -2.053757 -0.670929 -0.706233 10 1 0 -2.749502 -1.295296 -1.247556 11 1 0 -0.920881 -2.405130 0.003750 12 1 0 -0.920579 2.405095 0.004118 13 6 0 -0.724876 -0.770724 1.454687 14 1 0 -1.498342 -1.164658 2.133373 15 1 0 0.243738 -1.153809 1.836962 16 6 0 -0.724804 0.770443 1.454818 17 1 0 -1.498199 1.164329 2.133616 18 1 0 0.243859 1.153377 1.837112 19 8 0 1.667916 -1.159437 -0.187587 20 8 0 1.667776 1.159550 -0.187955 21 6 0 2.320324 0.000188 0.367818 22 1 0 2.193504 0.000357 1.459430 23 1 0 3.361433 0.000203 0.014266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.665340 0.000000 3 C 2.610114 2.605305 0.000000 4 C 1.550726 2.610332 1.665215 0.000000 5 H 1.099622 2.280176 3.447713 2.278302 0.000000 6 H 2.278329 3.448145 2.280086 1.099627 2.567537 7 C 2.491466 1.504976 2.400364 2.879199 2.817261 8 H 3.249563 2.244709 3.433547 3.818269 3.262389 9 C 2.878874 2.400280 1.505011 2.491563 3.373658 10 H 3.817886 3.433464 2.244716 3.249623 4.158514 11 H 3.557349 3.707880 1.102844 2.279421 4.338678 12 H 2.279499 1.102836 3.707875 3.557502 2.544798 13 C 2.997969 2.528311 1.541810 2.568559 4.038740 14 H 4.040100 3.305553 2.204338 3.565152 5.041621 15 H 3.303886 3.261997 2.151650 2.708676 4.394654 16 C 2.568705 1.541807 2.528321 2.997961 3.515010 17 H 3.565311 2.204343 3.305600 4.040121 4.409049 18 H 2.708898 2.151652 3.261966 3.303789 3.659260 19 O 2.386299 3.560044 2.575414 1.448595 3.172043 20 O 1.448540 2.575271 3.560085 2.386316 2.026683 21 C 2.371099 3.486958 3.487174 2.371155 3.138826 22 H 2.997433 3.648917 3.649312 2.997525 3.917937 23 H 3.147985 4.451499 4.451669 3.148014 3.658605 6 7 8 9 10 6 H 0.000000 7 C 3.374321 0.000000 8 H 4.159320 1.080244 0.000000 9 C 2.817613 1.342085 2.155049 0.000000 10 H 3.262706 2.155037 2.590955 1.080243 0.000000 11 H 2.544603 3.354224 4.313318 2.189735 2.478176 12 H 4.339094 2.189756 2.478253 3.354193 4.313298 13 C 3.514867 2.917854 3.958479 2.538791 3.417076 14 H 4.408886 3.426542 4.364314 2.935237 3.607375 15 H 3.658924 3.882792 4.946896 3.461142 4.300437 16 C 4.038834 2.538792 3.417084 2.917844 3.958473 17 H 5.041783 2.935256 3.607397 3.426595 4.364382 18 H 4.394598 3.461131 4.300439 3.882748 4.946856 19 O 2.026673 4.179812 5.163716 3.789260 4.544841 20 O 3.171934 3.789044 4.544553 4.179602 5.163465 21 C 3.138751 4.553693 5.476297 4.553743 5.476391 22 H 3.917940 4.814426 5.782495 4.814556 5.782716 23 H 3.658454 5.503950 6.372844 5.503983 6.372915 11 12 13 14 15 11 H 0.000000 12 H 4.810224 0.000000 13 C 2.194292 3.496895 0.000000 14 H 2.531309 4.196507 1.101838 0.000000 15 H 2.506553 4.169022 1.109550 1.767150 0.000000 16 C 3.496899 2.194299 1.541167 2.191669 2.187887 17 H 4.196505 2.531384 2.191666 2.328987 2.914809 18 H 4.169029 2.506507 2.187889 2.914845 2.307185 19 O 2.879276 4.409416 2.928074 3.925821 2.475300 20 O 4.409630 2.878863 3.485544 4.562326 3.388186 21 C 4.052593 4.052074 3.323979 4.365348 2.793260 22 H 4.195803 4.195022 3.018532 3.929528 2.297002 23 H 4.911614 4.911134 4.400803 5.428161 3.791304 16 17 18 19 20 16 C 0.000000 17 H 1.101840 0.000000 18 H 1.109547 1.767144 0.000000 19 O 3.485261 4.562034 3.387692 0.000000 20 O 2.928233 3.925954 2.475576 2.318988 0.000000 21 C 3.323803 4.365132 2.792915 1.441819 1.441812 22 H 3.018207 3.929125 2.296348 2.081834 2.081825 23 H 4.400659 5.427970 3.791022 2.062404 2.062391 21 22 23 21 C 0.000000 22 H 1.098954 0.000000 23 H 1.099503 1.858106 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): 1.9647408 1.1493884 1.0606719 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 386.8058597096 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\EXO\TS_IRC_PM6.chk" B after Tr= -0.000378 0.000000 0.000240 Rot= 1.000000 0.000000 -0.000028 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911065. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101102116272 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 -0.024061327 0.005410251 0.022340531 2 6 0.032384981 -0.007789692 -0.017399481 3 6 0.032368360 0.007773569 -0.017374409 4 6 -0.024050615 -0.005377981 0.022317422 5 1 -0.000191240 -0.002031557 0.000296298 6 1 -0.000191884 0.002035459 0.000294061 7 6 0.003434655 -0.000637741 -0.000359411 8 1 -0.001389969 0.000723318 0.003358465 9 6 0.003439005 0.000625735 -0.000357224 10 1 -0.001389182 -0.000725300 0.003357968 11 1 0.001422542 0.000424100 -0.000726426 12 1 0.001422411 -0.000424993 -0.000727720 13 6 0.000602116 0.000160093 -0.003047457 14 1 -0.001530058 -0.000343620 -0.002407034 15 1 -0.000849858 -0.000101312 0.001654502 16 6 0.000603896 -0.000160251 -0.003055770 17 1 -0.001530127 0.000344911 -0.002408327 18 1 -0.000849689 0.000101156 0.001653959 19 8 -0.006322438 0.001244860 -0.002140507 20 8 -0.006297082 -0.001244751 -0.002138535 21 6 -0.006244656 -0.000004638 -0.002547326 22 1 -0.000210320 -0.000000635 -0.000166400 23 1 -0.000569522 -0.000000979 -0.000417181 ------------------------------------------------------------------- Cartesian Forces: Max 0.032384981 RMS 0.008749223 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 = 0.000006465 at pt 19 Maximum DWI gradient std dev = 0.002058685 at pt 36 Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25765 NET REACTION COORDINATE UP TO THIS POINT = 3.34979 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.420161 0.777680 -0.827368 2 6 0 -0.878814 1.298914 0.009101 3 6 0 -0.878867 -1.298957 0.008886 4 6 0 0.420268 -0.777889 -0.827261 5 1 0 0.461640 1.271043 -1.811637 6 1 0 0.462048 -1.271426 -1.811433 7 6 0 -2.051644 0.670855 -0.705987 8 1 0 -2.758358 1.300350 -1.225612 9 6 0 -2.051633 -0.670634 -0.706142 10 1 0 -2.758357 -1.299999 -1.225912 11 1 0 -0.911471 -2.402797 -0.000982 12 1 0 -0.911171 2.402756 -0.000622 13 6 0 -0.724610 -0.770648 1.452880 14 1 0 -1.508669 -1.166624 2.117690 15 1 0 0.238028 -1.154720 1.847714 16 6 0 -0.724537 0.770366 1.453006 17 1 0 -1.508526 1.166303 2.117923 18 1 0 0.238149 1.154287 1.847861 19 8 0 1.665212 -1.158984 -0.188425 20 8 0 1.665082 1.159097 -0.188792 21 6 0 2.316841 0.000186 0.366443 22 1 0 2.191980 0.000353 1.458341 23 1 0 3.357627 0.000196 0.011516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.630552 0.000000 3 C 2.588285 2.597871 0.000000 4 C 1.555569 2.588479 1.630461 0.000000 5 H 1.101777 2.261123 3.422888 2.273506 0.000000 6 H 2.273538 3.423288 2.261055 1.101780 2.542470 7 C 2.477088 1.510410 2.401376 2.867736 2.810566 8 H 3.245730 2.248823 3.436986 3.818563 3.273021 9 C 2.867416 2.401290 1.510442 2.477189 3.362851 10 H 3.818189 3.436901 2.248825 3.245794 4.161936 11 H 3.545644 3.701869 1.104365 2.257563 4.319839 12 H 2.257614 1.104359 3.701867 3.545781 2.538731 13 C 2.984519 2.528114 1.545324 2.551439 4.028990 14 H 4.021700 3.304806 2.204817 3.541842 5.026325 15 H 3.305058 3.263151 2.156281 2.707527 4.396041 16 C 2.551567 1.545324 2.528122 2.984508 3.509357 17 H 3.541977 2.204826 3.304848 4.021721 4.397041 18 H 2.707732 2.156284 3.263121 3.304958 3.668174 19 O 2.389366 3.542929 2.555554 1.450252 3.160449 20 O 1.450202 2.555410 3.542991 2.389376 2.023470 21 C 2.372146 3.467939 3.468165 2.372197 3.130636 22 H 2.994670 3.635428 3.635826 2.994762 3.911711 23 H 3.152288 4.431040 4.431218 3.152308 3.650436 6 7 8 9 10 6 H 0.000000 7 C 3.363497 0.000000 8 H 4.162720 1.079685 0.000000 9 C 2.810909 1.341488 2.157333 0.000000 10 H 3.273326 2.157320 2.600349 1.079685 0.000000 11 H 2.538560 3.353261 4.315554 2.190345 2.475400 12 H 4.320229 2.190366 2.475480 3.353228 4.315533 13 C 3.509227 2.915417 3.949618 2.536212 3.404742 14 H 4.396899 3.412375 4.338820 2.918021 3.572001 15 H 3.667855 3.885448 4.944798 3.463967 4.294951 16 C 4.029077 2.536211 3.404748 2.915405 3.949613 17 H 5.026483 2.918033 3.572013 3.412426 4.338889 18 H 4.395980 3.463957 4.294954 3.885405 4.944760 19 O 2.023462 4.175068 5.166435 3.784369 4.545792 20 O 3.160332 3.784167 4.545522 4.174870 5.166197 21 C 3.130558 4.547918 5.475647 4.547967 5.475738 22 H 3.911714 4.810637 5.779225 4.810765 5.779444 23 H 3.650280 5.497710 6.373866 5.497740 6.373932 11 12 13 14 15 11 H 0.000000 12 H 4.805553 0.000000 13 C 2.193751 3.495421 0.000000 14 H 2.524587 4.193415 1.101598 0.000000 15 H 2.509327 4.170449 1.109089 1.767478 0.000000 16 C 3.495424 2.193756 1.541014 2.192852 2.188214 17 H 4.193413 2.524656 2.192849 2.332927 2.917296 18 H 4.170455 2.509283 2.188216 2.917329 2.309007 19 O 2.867316 4.399887 2.925053 3.923231 2.486510 20 O 4.400112 2.866910 3.482762 4.560870 3.396703 21 C 4.041204 4.040686 3.320385 4.366101 2.801685 22 H 4.187620 4.186844 3.016781 3.935909 2.302984 23 H 4.898952 4.898477 4.397317 5.429390 3.799652 16 17 18 19 20 16 C 0.000000 17 H 1.101599 0.000000 18 H 1.109085 1.767471 0.000000 19 O 3.482468 4.560572 3.396202 0.000000 20 O 2.925217 3.923363 2.486788 2.318081 0.000000 21 C 3.320207 4.365885 2.801340 1.440893 1.440885 22 H 3.016458 3.935510 2.302334 2.081678 2.081672 23 H 4.397172 5.429200 3.799372 2.061055 2.061040 21 22 23 21 C 0.000000 22 H 1.099014 0.000000 23 H 1.099641 1.857965 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9725246 1.1554938 1.0646541 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 387.2945503631 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\EXO\TS_IRC_PM6.chk" B after Tr= -0.000458 0.000000 0.000264 Rot= 1.000000 0.000000 -0.000029 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911065. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106189345345 A.U. after 11 cycles NFock= 10 Conv=0.61D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.38D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.72D-03 Max=1.56D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.63D-04 Max=2.62D-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 -0.016798845 0.003007676 0.016654257 2 6 0.024515838 -0.005009713 -0.012814064 3 6 0.024500754 0.004996115 -0.012792812 4 6 -0.016790638 -0.002978333 0.016634585 5 1 -0.000299826 -0.001671796 0.000237564 6 1 -0.000300371 0.001675634 0.000235456 7 6 0.003802419 -0.000334150 0.000571762 8 1 -0.001092604 0.000560968 0.003029179 9 6 0.003804615 0.000321539 0.000574150 10 1 -0.001092108 -0.000562811 0.003028729 11 1 0.001312473 0.000257898 -0.000649307 12 1 0.001312110 -0.000258701 -0.000650398 13 6 0.000295112 0.000079155 -0.003138100 14 1 -0.001419435 -0.000209002 -0.002211611 15 1 -0.000858268 -0.000146801 0.001460524 16 6 0.000297318 -0.000079212 -0.003146531 17 1 -0.001419571 0.000210271 -0.002213108 18 1 -0.000858143 0.000146689 0.001460106 19 8 -0.006161108 0.000866079 -0.001750688 20 8 -0.006137086 -0.000865500 -0.001748586 21 6 -0.005841194 -0.000004432 -0.002235787 22 1 -0.000232186 -0.000000637 -0.000152798 23 1 -0.000539254 -0.000000938 -0.000382522 ------------------------------------------------------------------- Cartesian Forces: Max 0.024515838 RMS 0.006526796 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 = 0.000006682 at pt 19 Maximum DWI gradient std dev = 0.003134861 at pt 73 Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25755 NET REACTION COORDINATE UP TO THIS POINT = 3.60734 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.409760 0.779227 -0.816635 2 6 0 -0.862567 1.296097 0.000810 3 6 0 -0.862630 -1.296150 0.000610 4 6 0 0.409871 -0.779413 -0.816542 5 1 0 0.458766 1.257449 -1.810360 6 1 0 0.459170 -1.257797 -1.810175 7 6 0 -2.048519 0.670651 -0.705068 8 1 0 -2.767855 1.305197 -1.199578 9 6 0 -2.048507 -0.670440 -0.705221 10 1 0 -2.767850 -1.304862 -1.199882 11 1 0 -0.899920 -2.401246 -0.006569 12 1 0 -0.899624 2.401198 -0.006219 13 6 0 -0.724593 -0.770621 1.450405 14 1 0 -1.521709 -1.167954 2.098646 15 1 0 0.230259 -1.156369 1.860486 16 6 0 -0.724518 0.770339 1.450524 17 1 0 -1.521568 1.167645 2.098865 18 1 0 0.230382 1.155935 1.860629 19 8 0 1.661696 -1.158625 -0.189312 20 8 0 1.661581 1.158738 -0.189678 21 6 0 2.312455 0.000182 0.364840 22 1 0 2.189661 0.000347 1.457006 23 1 0 3.352785 0.000187 0.008164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.598182 0.000000 3 C 2.567889 2.592247 0.000000 4 C 1.558640 2.568055 1.598128 0.000000 5 H 1.103896 2.242265 3.398024 2.266909 0.000000 6 H 2.266942 3.398386 2.242224 1.103897 2.515246 7 C 2.463203 1.515232 2.402627 2.856360 2.802228 8 H 3.243535 2.251918 3.440543 3.819720 3.284268 9 C 2.856050 2.402541 1.515260 2.463309 3.350300 10 H 3.819360 3.440458 2.251915 3.243603 4.165234 11 H 3.533677 3.697539 1.105749 2.236504 4.299505 12 H 2.236527 1.105745 3.697539 3.533793 2.531464 13 C 2.971238 2.528178 1.548270 2.534982 4.018208 14 H 4.002618 3.302564 2.202856 3.518563 5.008512 15 H 3.308432 3.266075 2.161732 2.709397 4.399300 16 C 2.535089 1.548273 2.528182 2.971222 3.502971 17 H 3.518670 2.202865 3.302599 4.002635 4.383129 18 H 2.709581 2.161737 3.266047 3.308327 3.679487 19 O 2.390847 3.526147 2.535194 1.450615 3.148373 20 O 1.450573 2.535049 3.526234 2.390851 2.020672 21 C 2.371296 3.448576 3.448813 2.371341 3.122239 22 H 2.990677 3.621543 3.621944 2.990769 3.905378 23 H 3.154139 4.410059 4.410246 3.154149 3.641851 6 7 8 9 10 6 H 0.000000 7 C 3.350921 0.000000 8 H 4.165987 1.079182 0.000000 9 C 2.802562 1.341091 2.159859 0.000000 10 H 3.284559 2.159845 2.610059 1.079183 0.000000 11 H 2.531322 3.353167 4.318584 2.191588 2.472897 12 H 4.299863 2.191608 2.472977 3.353133 4.318563 13 C 3.502858 2.911375 3.937810 2.531700 3.388854 14 H 4.383016 3.393937 4.306697 2.895981 3.528725 15 H 3.679190 3.887530 4.940848 3.465797 4.286789 16 C 4.018285 2.531697 3.388855 2.911362 3.937807 17 H 5.008661 2.895983 3.528722 3.393983 4.306767 18 H 4.399232 3.465788 4.286790 3.887488 4.940814 19 O 2.020669 4.168687 5.168363 3.777578 4.545715 20 O 3.148245 3.777392 4.545464 4.168504 5.168143 21 C 3.122158 4.540080 5.473574 4.540127 5.473664 22 H 3.905380 4.804793 5.773823 4.804919 5.774041 23 H 3.641688 5.489289 6.373689 5.489318 6.373751 11 12 13 14 15 11 H 0.000000 12 H 4.802444 0.000000 13 C 2.193730 3.494685 0.000000 14 H 2.517848 4.190023 1.101582 0.000000 15 H 2.512552 4.173428 1.108472 1.768119 0.000000 16 C 3.494688 2.193733 1.540960 2.193754 2.189034 17 H 4.190022 2.517905 2.193751 2.335599 2.920062 18 H 4.173433 2.512512 2.189036 2.920091 2.312303 19 O 2.852960 4.389331 2.921232 3.920320 2.500137 20 O 4.389567 2.852566 3.479386 4.558866 3.407576 21 C 4.027922 4.027408 3.316060 4.367086 2.812491 22 H 4.177943 4.177176 3.014518 3.943463 2.310854 23 H 4.883912 4.883445 4.393087 5.430963 3.810365 16 17 18 19 20 16 C 0.000000 17 H 1.101583 0.000000 18 H 1.108469 1.768113 0.000000 19 O 3.479078 4.558559 3.407067 0.000000 20 O 2.921401 3.920452 2.500419 2.317363 0.000000 21 C 3.315880 4.366869 2.812148 1.439932 1.439923 22 H 3.014195 3.943069 2.310210 2.081424 2.081419 23 H 4.392941 5.430774 3.810089 2.059520 2.059503 21 22 23 21 C 0.000000 22 H 1.099047 0.000000 23 H 1.099774 1.857955 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9805943 1.1623044 1.0689607 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 387.8275351955 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\EXO\TS_IRC_PM6.chk" B after Tr= -0.000579 0.000000 0.000297 Rot= 1.000000 0.000000 -0.000029 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911065. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109839124442 A.U. after 11 cycles NFock= 10 Conv=0.60D-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=9.23D-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=5.52D-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=3.61D-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 -0.009010887 0.000856964 0.009935084 2 6 0.015772368 -0.001953368 -0.007733841 3 6 0.015762436 0.001944030 -0.007719132 4 6 -0.009008125 -0.000832668 0.009921468 5 1 -0.000279973 -0.001219671 0.000103314 6 1 -0.000280560 0.001223186 0.000101615 7 6 0.003755768 -0.000071387 0.001551474 8 1 -0.000744447 0.000331891 0.002504579 9 6 0.003755824 0.000058490 0.001554158 10 1 -0.000744281 -0.000333549 0.002504304 11 1 0.001089328 0.000069503 -0.000513308 12 1 0.001088660 -0.000070097 -0.000514120 13 6 -0.000270092 -0.000048840 -0.002878834 14 1 -0.001203966 -0.000041340 -0.001831996 15 1 -0.000828471 -0.000167467 0.001172225 16 6 -0.000267752 0.000048977 -0.002886627 17 1 -0.001204094 0.000042459 -0.001833497 18 1 -0.000828388 0.000167421 0.001171886 19 8 -0.005415333 0.000352214 -0.001208709 20 8 -0.005393117 -0.000351106 -0.001206501 21 6 -0.005029005 -0.000004153 -0.001753705 22 1 -0.000247241 -0.000000603 -0.000126904 23 1 -0.000468652 -0.000000886 -0.000312930 ------------------------------------------------------------------- Cartesian Forces: Max 0.015772368 RMS 0.004098457 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006124 at pt 28 Maximum DWI gradient std dev = 0.005674564 at pt 73 Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25720 NET REACTION COORDINATE UP TO THIS POINT = 3.86454 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.402402 0.779475 -0.808070 2 6 0 -0.846995 1.295330 -0.006418 3 6 0 -0.847067 -1.295392 -0.006603 4 6 0 0.402513 -0.779633 -0.807990 5 1 0 0.455399 1.242881 -1.810727 6 1 0 0.455792 -1.243179 -1.810566 7 6 0 -2.043718 0.670597 -0.702128 8 1 0 -2.778397 1.309523 -1.166785 9 6 0 -2.043708 -0.670404 -0.702277 10 1 0 -2.778392 -1.309213 -1.167090 11 1 0 -0.885183 -2.401509 -0.013222 12 1 0 -0.884901 2.401454 -0.012882 13 6 0 -0.725560 -0.770758 1.446901 14 1 0 -1.539453 -1.167551 2.074985 15 1 0 0.218567 -1.159217 1.876527 16 6 0 -0.725482 0.770477 1.447011 17 1 0 -1.539315 1.167257 2.075184 18 1 0 0.218691 1.158783 1.876665 19 8 0 1.656987 -1.158619 -0.190153 20 8 0 1.656893 1.158734 -0.190517 21 6 0 2.306584 0.000177 0.362973 22 1 0 2.185634 0.000338 1.455337 23 1 0 3.346292 0.000173 0.004134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.571542 0.000000 3 C 2.551195 2.590722 0.000000 4 C 1.559108 2.551325 1.571521 0.000000 5 H 1.105837 2.225874 3.375517 2.258062 0.000000 6 H 2.258092 3.375831 2.225859 1.105835 2.486060 7 C 2.450833 1.518700 2.404338 2.845772 2.793222 8 H 3.244550 2.253212 3.444073 3.822499 3.297960 9 C 2.845486 2.404257 1.518724 2.450939 3.336893 10 H 3.822167 3.443994 2.253206 3.244621 4.169516 11 H 3.522544 3.697042 1.106793 2.218174 4.278991 12 H 2.218172 1.106792 3.697045 3.522633 2.524073 13 C 2.959800 2.528953 1.550057 2.521341 4.007686 14 H 3.984184 3.298109 2.197442 3.497608 4.988826 15 H 3.316532 3.271957 2.168017 2.717454 4.407041 16 C 2.521427 1.550062 2.528951 2.959771 3.497214 17 H 3.497684 2.197447 3.298134 3.984190 4.368628 18 H 2.717615 2.168026 3.271928 3.316417 3.695939 19 O 2.389982 3.510776 2.514495 1.448813 3.136444 20 O 1.448778 2.514360 3.510894 2.389981 2.018849 21 C 2.367395 3.429130 3.429373 2.367434 3.113868 22 H 2.984960 3.607017 3.607418 2.985050 3.899334 23 H 3.151742 4.388758 4.388948 3.151742 3.632535 6 7 8 9 10 6 H 0.000000 7 C 3.337473 0.000000 8 H 4.170218 1.078835 0.000000 9 C 2.793541 1.341000 2.162324 0.000000 10 H 3.298237 2.162309 2.618736 1.078837 0.000000 11 H 2.523962 3.354792 4.322815 2.194015 2.471591 12 H 4.279308 2.194033 2.471666 3.354759 4.322794 13 C 3.497122 2.904026 3.920849 2.523202 3.367045 14 H 4.368550 3.368298 4.263795 2.866115 3.473627 15 H 3.695671 3.887880 4.933378 3.465120 4.274092 16 C 4.007746 2.523196 3.367040 2.904014 3.920851 17 H 4.988958 2.866105 3.473604 3.368338 4.263866 18 H 4.406962 3.465111 4.274090 3.887842 4.933351 19 O 2.018851 4.159732 5.168962 3.767727 4.544191 20 O 3.136302 3.767565 4.543967 4.159578 5.168772 21 C 3.113782 4.528690 5.469148 4.528738 5.469239 22 H 3.899335 4.794927 5.764642 4.795052 5.764859 23 H 3.632362 5.477270 6.371598 5.477297 6.371657 11 12 13 14 15 11 H 0.000000 12 H 4.802962 0.000000 13 C 2.194717 3.495609 0.000000 14 H 2.512237 4.186337 1.101978 0.000000 15 H 2.516487 4.179220 1.107635 1.769206 0.000000 16 C 3.495609 2.194717 1.541236 2.193822 2.190761 17 H 4.186337 2.512273 2.193819 2.334808 2.922686 18 H 4.179221 2.516453 2.190762 2.922709 2.317999 19 O 2.835261 4.377983 2.916661 3.917673 2.517979 20 O 4.378231 2.834894 3.475653 4.556395 3.422623 21 C 4.012105 4.011605 3.311063 4.368818 2.827517 22 H 4.165987 4.165238 3.011597 3.952746 2.321922 23 H 4.865568 4.865124 4.388154 5.433462 3.825272 16 17 18 19 20 16 C 0.000000 17 H 1.101980 0.000000 18 H 1.107632 1.769199 0.000000 19 O 3.475324 4.556072 3.422102 0.000000 20 O 2.916839 3.917808 2.518267 2.317353 0.000000 21 C 3.310880 4.368601 2.827176 1.439004 1.438994 22 H 3.011276 3.952361 2.321288 2.080934 2.080933 23 H 4.388007 5.433276 3.825001 2.057741 2.057722 21 22 23 21 C 0.000000 22 H 1.099040 0.000000 23 H 1.099890 1.858256 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9882854 1.1700195 1.0735575 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 388.3873381102 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\EXO\TS_IRC_PM6.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=911065. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112019993936 A.U. after 11 cycles NFock= 10 Conv=0.54D-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 -0.002288855 -0.000372048 0.003048138 2 6 0.007491913 0.000607812 -0.003138797 3 6 0.007489448 -0.000611728 -0.003131890 4 6 -0.002292498 0.000389551 0.003041793 5 1 -0.000131791 -0.000651997 -0.000055269 6 1 -0.000132547 0.000654733 -0.000056252 7 6 0.002983626 0.000133541 0.002439955 8 1 -0.000340034 0.000033750 0.001712453 9 6 0.002982174 -0.000145872 0.002442942 10 1 -0.000340136 -0.000035179 0.001712556 11 1 0.000732472 -0.000083869 -0.000312693 12 1 0.000731438 0.000083596 -0.000313151 13 6 -0.001081027 -0.000199615 -0.002091068 14 1 -0.000827526 0.000122222 -0.001223605 15 1 -0.000730708 -0.000130805 0.000758718 16 6 -0.001079226 0.000200172 -0.002096811 17 1 -0.000827529 -0.000121457 -0.001224690 18 1 -0.000730643 0.000130852 0.000758381 19 8 -0.003740012 -0.000252294 -0.000497339 20 8 -0.003720580 0.000253782 -0.000495107 21 6 -0.003577638 -0.000003826 -0.001016725 22 1 -0.000239597 -0.000000505 -0.000079943 23 1 -0.000330724 -0.000000818 -0.000181596 ------------------------------------------------------------------- Cartesian Forces: Max 0.007491913 RMS 0.001942307 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 = 0.000004006 at pt 33 Maximum DWI gradient std dev = 0.012341212 at pt 37 Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25546 NET REACTION COORDINATE UP TO THIS POINT = 4.12000 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.400904 0.778747 -0.806567 2 6 0 -0.833710 1.298221 -0.011551 3 6 0 -0.833782 -1.298289 -0.011724 4 6 0 0.401002 -0.778864 -0.806498 5 1 0 0.454408 1.231711 -1.815192 6 1 0 0.454774 -1.231938 -1.815057 7 6 0 -2.037240 0.670764 -0.694347 8 1 0 -2.788838 1.310697 -1.129229 9 6 0 -2.037234 -0.670604 -0.694488 10 1 0 -2.788836 -1.310429 -1.129522 11 1 0 -0.867792 -2.404912 -0.020070 12 1 0 -0.867550 2.404851 -0.019740 13 6 0 -0.729643 -0.771258 1.442486 14 1 0 -1.562667 -1.163995 2.049103 15 1 0 0.201038 -1.162912 1.895279 16 6 0 -0.729562 0.770979 1.442585 17 1 0 -1.562528 1.163720 2.049282 18 1 0 0.201166 1.162481 1.895406 19 8 0 1.651721 -1.159584 -0.190481 20 8 0 1.651664 1.159701 -0.190840 21 6 0 2.299325 0.000166 0.361513 22 1 0 2.178308 0.000323 1.453838 23 1 0 3.338672 0.000147 0.001450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557618 0.000000 3 C 2.543679 2.596510 0.000000 4 C 1.557611 2.543765 1.557613 0.000000 5 H 1.106962 2.217384 3.363455 2.250051 0.000000 6 H 2.250069 3.363708 2.217383 1.106959 2.463649 7 C 2.443112 1.519341 2.406544 2.838842 2.789132 8 H 3.249851 2.252084 3.446428 3.826944 3.315935 9 C 2.838608 2.406480 1.519359 2.443207 3.329122 10 H 3.826670 3.446366 2.252079 3.249919 4.177470 11 H 3.516227 3.703300 1.107177 2.207337 4.265642 12 H 2.207325 1.107177 3.703302 3.516284 2.519420 13 C 2.956161 2.531363 1.550268 2.517210 4.003289 14 H 3.972998 3.292444 2.190050 3.486944 4.974010 15 H 3.333160 3.280836 2.173900 2.736252 4.423348 16 C 2.517279 1.550271 2.531352 2.956106 3.496736 17 H 3.486996 2.190045 3.292462 3.972979 4.359680 18 H 2.736385 2.173909 3.280800 3.333022 3.719874 19 O 2.387725 3.500027 2.495780 1.445241 3.129143 20 O 1.445215 2.495680 3.500177 2.387724 2.019190 21 C 2.361059 3.411749 3.411986 2.361095 3.107808 22 H 2.979016 3.592236 3.592624 2.979105 3.895472 23 H 3.144772 4.369661 4.369838 3.144764 3.624351 6 7 8 9 10 6 H 0.000000 7 C 3.329625 0.000000 8 H 4.178082 1.078673 0.000000 9 C 2.789422 1.341368 2.163206 0.000000 10 H 3.316192 2.163193 2.621126 1.078674 0.000000 11 H 2.519330 3.358875 4.327400 2.197784 2.473699 12 H 4.265904 2.197800 2.473759 3.358848 4.327385 13 C 3.496664 2.890552 3.897247 2.507306 3.338594 14 H 4.359635 3.334379 4.210628 2.827710 3.410072 15 H 3.719642 3.883094 4.919934 3.458196 4.255647 16 C 4.003318 2.507298 3.338583 2.890544 3.897256 17 H 4.974113 2.827695 3.410040 3.334421 4.210706 18 H 4.423244 3.458189 4.255644 3.883063 4.919918 19 O 2.019199 4.148794 5.167407 3.755198 4.541267 20 O 3.128988 3.755075 4.541082 4.148692 5.167273 21 C 3.107717 4.513351 5.461612 4.513404 5.461706 22 H 3.895473 4.778602 5.749943 4.778728 5.750160 23 H 3.624169 5.462077 6.367287 5.462106 6.367344 11 12 13 14 15 11 H 0.000000 12 H 4.809762 0.000000 13 C 2.197039 3.499255 0.000000 14 H 2.510817 4.183295 1.102795 0.000000 15 H 2.520620 4.187852 1.106609 1.770401 0.000000 16 C 3.499250 2.197036 1.542237 2.192272 2.193373 17 H 4.183301 2.510827 2.192268 2.327716 2.923542 18 H 4.187840 2.520599 2.193374 2.923563 2.325392 19 O 2.815640 4.368189 2.913464 3.917659 2.540647 20 O 4.368442 2.815335 3.473756 4.555089 3.442491 21 C 3.995077 3.994616 3.307302 4.372438 2.847454 22 H 4.151661 4.150956 3.008595 3.962937 2.336147 23 H 4.845525 4.845137 4.384386 5.437944 3.845002 16 17 18 19 20 16 C 0.000000 17 H 1.102796 0.000000 18 H 1.106605 1.770394 0.000000 19 O 3.473397 4.554742 3.441949 0.000000 20 O 2.913661 3.917804 2.540939 2.319285 0.000000 21 C 3.307117 4.372222 2.847116 1.438440 1.438430 22 H 3.008279 3.962562 2.335526 2.080015 2.080019 23 H 4.384242 5.437764 3.844741 2.056117 2.056097 21 22 23 21 C 0.000000 22 H 1.099008 0.000000 23 H 1.099949 1.858999 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9929334 1.1775502 1.0774602 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 388.8280554354 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\EXO\TS_IRC_PM6.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=911065. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113072966501 A.U. after 10 cycles NFock= 9 Conv=0.99D-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 0.000415589 -0.000174678 -0.000908968 2 6 0.002629692 0.001047230 -0.000906767 3 6 0.002631378 -0.001047716 -0.000904219 4 6 0.000410629 0.000186015 -0.000911571 5 1 0.000031971 -0.000138824 -0.000114572 6 1 0.000031238 0.000140464 -0.000114946 7 6 0.001356971 0.000169483 0.002462544 8 1 -0.000022775 -0.000149039 0.000819340 9 6 0.001355559 -0.000179332 0.002465586 10 1 -0.000022865 0.000147976 0.000819884 11 1 0.000340920 -0.000082274 -0.000119872 12 1 0.000339777 0.000082297 -0.000120091 13 6 -0.001479603 -0.000221106 -0.000922879 14 1 -0.000350332 0.000134457 -0.000571770 15 1 -0.000518913 -0.000021088 0.000306997 16 6 -0.001479007 0.000222319 -0.000925488 17 1 -0.000350228 -0.000134098 -0.000572073 18 1 -0.000518804 0.000021249 0.000306662 19 8 -0.001399203 -0.000459775 0.000029309 20 8 -0.001384819 0.000460790 0.000031588 21 6 -0.001694401 -0.000003322 -0.000133636 22 1 -0.000183843 -0.000000361 -0.000015162 23 1 -0.000138932 -0.000000667 0.000000105 ------------------------------------------------------------------- Cartesian Forces: Max 0.002631378 RMS 0.000871781 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 = 0.000000696 at pt 31 Maximum DWI gradient std dev = 0.025674643 at pt 37 Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25137 NET REACTION COORDINATE UP TO THIS POINT = 4.37137 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.403946 0.778560 -0.813085 2 6 0 -0.823365 1.301748 -0.015681 3 6 0 -0.823424 -1.301815 -0.015841 4 6 0 0.404021 -0.778620 -0.813030 5 1 0 0.458419 1.229381 -1.822676 6 1 0 0.458741 -1.229517 -1.822572 7 6 0 -2.033032 0.670976 -0.681790 8 1 0 -2.797776 1.308933 -1.095645 9 6 0 -2.033033 -0.670866 -0.681912 10 1 0 -2.797782 -1.308734 -1.095896 11 1 0 -0.851964 -2.408550 -0.025950 12 1 0 -0.851796 2.408487 -0.025634 13 6 0 -0.737216 -0.771850 1.438560 14 1 0 -1.585182 -1.160790 2.027701 15 1 0 0.181769 -1.164858 1.911275 16 6 0 -0.737134 0.771583 1.438648 17 1 0 -1.585036 1.160537 2.027873 18 1 0 0.181903 1.164441 1.911379 19 8 0 1.649102 -1.160783 -0.190675 20 8 0 1.649097 1.160902 -0.191021 21 6 0 2.292835 0.000148 0.363000 22 1 0 2.166320 0.000298 1.454730 23 1 0 3.333651 0.000107 0.007187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554307 0.000000 3 C 2.543618 2.603563 0.000000 4 C 1.557180 2.543654 1.554305 0.000000 5 H 1.107015 2.216628 3.363737 2.248202 0.000000 6 H 2.248208 3.363919 2.216630 1.107013 2.458898 7 C 2.442883 1.518180 2.408017 2.838623 2.796564 8 H 3.257630 2.250482 3.446744 3.832655 3.337320 9 C 2.838469 2.407980 1.518190 2.442956 3.334609 10 H 3.832471 3.446709 2.250479 3.257694 4.192026 11 H 3.514905 3.710423 1.107149 2.203103 4.263786 12 H 2.203095 1.107149 3.710424 3.514928 2.517204 13 C 2.962419 2.534176 1.550347 2.524307 4.008757 14 H 3.973382 3.289357 2.185458 3.488944 4.971381 15 H 3.353859 3.287491 2.177830 2.760510 4.444244 16 C 2.524364 1.550350 2.534159 2.962333 3.503593 17 H 3.488982 2.185451 3.289377 3.973337 4.359722 18 H 2.760600 2.177838 3.287442 3.353689 3.744843 19 O 2.387228 3.493963 2.482708 1.443469 3.129543 20 O 1.443451 2.482670 3.494142 2.387228 2.021065 21 C 2.357330 3.398274 3.398484 2.357360 3.106972 22 H 2.975675 3.576884 3.577240 2.975761 3.894736 23 H 3.140383 4.356096 4.356237 3.140367 3.623047 6 7 8 9 10 6 H 0.000000 7 C 3.334995 0.000000 8 H 4.192499 1.078470 0.000000 9 C 2.796807 1.341842 2.162316 0.000000 10 H 3.337555 2.162308 2.617667 1.078471 0.000000 11 H 2.517125 3.362816 4.330140 2.201081 2.478021 12 H 4.263985 2.201092 2.478059 3.362802 4.330133 13 C 3.503534 2.873460 3.872694 2.487114 3.310233 14 H 4.359695 3.301102 4.162356 2.789730 3.353975 15 H 3.744664 3.872934 4.902948 3.445866 4.235741 16 C 4.008749 2.487113 3.310231 2.873462 3.872712 17 H 4.971449 2.789739 3.353971 3.301162 4.162449 18 H 4.444104 3.445863 4.235747 3.872912 4.902940 19 O 2.021082 4.141817 5.166545 3.746925 4.540494 20 O 3.129379 3.746860 4.540367 4.141790 5.166492 21 C 3.106880 4.500525 5.454803 4.500581 5.454899 22 H 3.894738 4.759106 5.732293 4.759229 5.732501 23 H 3.622858 5.452159 6.365819 5.452188 6.365872 11 12 13 14 15 11 H 0.000000 12 H 4.817037 0.000000 13 C 2.199260 3.503076 0.000000 14 H 2.512369 4.182556 1.103362 0.000000 15 H 2.523532 4.193885 1.105644 1.770787 0.000000 16 C 3.503067 2.199256 1.543433 2.190943 2.194894 17 H 4.182579 2.512352 2.190938 2.321327 2.922783 18 H 4.193851 2.523531 2.194894 2.922810 2.329299 19 O 2.799890 4.361355 2.915508 3.921962 2.563450 20 O 4.361599 2.799695 3.476429 4.557800 3.461482 21 C 3.980310 3.979930 3.306662 4.376987 2.865482 22 H 4.135819 4.135200 3.004496 3.968650 2.346159 23 H 4.829295 4.829010 4.383686 5.442892 3.862260 16 17 18 19 20 16 C 0.000000 17 H 1.103363 0.000000 18 H 1.105641 1.770780 0.000000 19 O 3.476040 4.557426 3.460921 0.000000 20 O 2.915732 3.922131 2.563739 2.321685 0.000000 21 C 3.306485 4.376779 2.865151 1.438301 1.438294 22 H 3.004194 3.968290 2.345563 2.079179 2.079187 23 H 4.383554 5.442725 3.862012 2.055364 2.055347 21 22 23 21 C 0.000000 22 H 1.099036 0.000000 23 H 1.099955 1.859582 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9944460 1.1819424 1.0791252 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 389.0032594693 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\EXO\TS_IRC_PM6.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=911065. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113525050933 A.U. after 10 cycles NFock= 9 Conv=0.66D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.08D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.67D-04 Max=2.59D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.90D-05 Max=4.05D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.29D-06 Max=6.36D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.25D-06 Max=9.49D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.11D-07 Max=2.34D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=3.30D-08 Max=2.41D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.82D-09 Max=3.37D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000356582 -0.000019306 -0.000710092 2 6 0.000745934 0.000187975 -0.000373017 3 6 0.000747728 -0.000187791 -0.000371672 4 6 0.000354145 0.000025161 -0.000711943 5 1 0.000043526 0.000002214 -0.000051922 6 1 0.000043106 -0.000001412 -0.000052163 7 6 0.000069620 0.000076449 0.001134088 8 1 0.000024477 -0.000080132 0.000305001 9 6 0.000069070 -0.000081948 0.001136245 10 1 0.000024581 0.000079641 0.000305540 11 1 0.000100447 -0.000001091 -0.000040057 12 1 0.000099725 0.000001277 -0.000040244 13 6 -0.000684895 -0.000095614 -0.000244187 14 1 -0.000056660 0.000044498 -0.000201266 15 1 -0.000236592 0.000021420 0.000056594 16 6 -0.000685239 0.000097249 -0.000245165 17 1 -0.000056721 -0.000044296 -0.000201249 18 1 -0.000236460 -0.000021151 0.000056423 19 8 -0.000016862 -0.000058761 -0.000136333 20 8 -0.000010211 0.000058375 -0.000133391 21 6 -0.000543465 -0.000002172 0.000395712 22 1 -0.000125203 -0.000000248 0.000017213 23 1 -0.000026631 -0.000000339 0.000105883 ------------------------------------------------------------------- Cartesian Forces: Max 0.001136245 RMS 0.000326848 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000095 at pt 21 Maximum DWI gradient std dev = 0.038431990 at pt 37 Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25375 NET REACTION COORDINATE UP TO THIS POINT = 4.62512 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.407234 0.778476 -0.819254 2 6 0 -0.817450 1.302399 -0.019343 3 6 0 -0.817477 -1.302455 -0.019474 4 6 0 0.407284 -0.778472 -0.819228 5 1 0 0.462102 1.230181 -1.828316 6 1 0 0.462340 -1.230204 -1.828266 7 6 0 -2.034285 0.671033 -0.670796 8 1 0 -2.807584 1.308375 -1.069012 9 6 0 -2.034285 -0.670989 -0.670884 10 1 0 -2.807586 -1.308276 -1.069187 11 1 0 -0.842891 -2.409237 -0.031041 12 1 0 -0.842832 2.409183 -0.030780 13 6 0 -0.741293 -0.772133 1.435667 14 1 0 -1.596640 -1.159724 2.015326 15 1 0 0.171016 -1.166013 1.918864 16 6 0 -0.741232 0.771913 1.435739 17 1 0 -1.596523 1.159511 2.015477 18 1 0 0.171123 1.165677 1.918940 19 8 0 1.652379 -1.159860 -0.196141 20 8 0 1.652410 1.159962 -0.196408 21 6 0 2.282807 0.000111 0.375161 22 1 0 2.129510 0.000227 1.463781 23 1 0 3.331989 0.000068 0.044388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553771 0.000000 3 C 2.543588 2.604854 0.000000 4 C 1.556948 2.543583 1.553770 0.000000 5 H 1.106913 2.216947 3.365037 2.248545 0.000000 6 H 2.248541 3.365137 2.216952 1.106911 2.460385 7 C 2.448387 1.517795 2.408215 2.843300 2.807926 8 H 3.267756 2.249994 3.446518 3.840924 3.357604 9 C 2.843234 2.408206 1.517796 2.448431 3.344554 10 H 3.840842 3.446511 2.249992 3.267806 4.208432 11 H 3.513631 3.711742 1.107134 2.200810 4.263633 12 H 2.200809 1.107133 3.711742 3.513628 2.514763 13 C 2.967856 2.535062 1.550640 2.530577 4.013852 14 H 3.975798 3.287714 2.183548 3.492242 4.972288 15 H 3.366619 3.290406 2.180113 2.775456 4.457335 16 C 2.530615 1.550641 2.535047 2.967770 3.508857 17 H 3.492267 2.183544 3.287738 3.975748 4.360926 18 H 2.775496 2.180117 3.290358 3.366459 3.759090 19 O 2.386587 3.491996 2.480269 1.443591 3.129385 20 O 1.443583 2.480292 3.492155 2.386582 2.021111 21 C 2.355897 3.385732 3.385879 2.355917 3.111808 22 H 2.963807 3.546813 3.547078 2.963877 3.889851 23 H 3.147377 4.349480 4.349564 3.147357 3.640941 6 7 8 9 10 6 H 0.000000 7 C 3.344783 0.000000 8 H 4.208711 1.078319 0.000000 9 C 2.808093 1.342022 2.162031 0.000000 10 H 3.357783 2.162030 2.616651 1.078320 0.000000 11 H 2.514708 3.364040 4.331055 2.202345 2.479897 12 H 4.263750 2.202350 2.479910 3.364038 4.331056 13 C 3.508820 2.862122 3.856357 2.473786 3.291096 14 H 4.360913 3.280009 4.131711 2.765162 3.317029 15 H 3.758986 3.865803 4.891018 3.437324 4.221464 16 C 4.013825 2.473793 3.291105 2.862134 3.856379 17 H 4.972325 2.765196 3.317061 3.280076 4.131803 18 H 4.457197 3.437329 4.221482 3.865793 4.891017 19 O 2.021132 4.143544 5.171591 3.749115 4.547035 20 O 3.129237 3.749108 4.546978 4.143577 5.171606 21 C 3.111730 4.492376 5.450621 4.492423 5.450699 22 H 3.889857 4.726900 5.700981 4.726999 5.701142 23 H 3.640782 5.455142 6.375396 5.455165 6.375437 11 12 13 14 15 11 H 0.000000 12 H 4.818419 0.000000 13 C 2.200378 3.504504 0.000000 14 H 2.513372 4.182328 1.103562 0.000000 15 H 2.525023 4.196549 1.104957 1.770297 0.000000 16 C 3.504496 2.200375 1.544046 2.190631 2.195715 17 H 4.182363 2.513343 2.190627 2.319235 2.922601 18 H 4.196505 2.525038 2.195715 2.922629 2.331690 19 O 2.795456 4.357922 2.922807 3.930230 2.582193 20 O 4.358102 2.795391 3.482309 4.563883 3.475495 21 C 3.967360 3.967118 3.296394 4.368691 2.864005 22 H 4.107941 4.107504 2.973019 3.941304 2.324417 23 H 4.820794 4.820644 4.373051 5.433331 3.855535 16 17 18 19 20 16 C 0.000000 17 H 1.103563 0.000000 18 H 1.104955 1.770291 0.000000 19 O 3.481976 4.563563 3.475026 0.000000 20 O 2.923013 3.930394 2.582428 2.319822 0.000000 21 C 3.296258 4.368529 2.863740 1.438526 1.438522 22 H 2.972785 3.941019 2.323945 2.080576 2.080585 23 H 4.372955 5.433206 3.855341 2.055329 2.055316 21 22 23 21 C 0.000000 22 H 1.099361 0.000000 23 H 1.100088 1.860277 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9962047 1.1829061 1.0794617 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 389.0512092944 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\EXO\TS_IRC_PM6.chk" B after Tr= -0.000869 0.000000 0.000796 Rot= 1.000000 0.000000 0.000175 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911065. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113645479576 A.U. after 11 cycles NFock= 10 Conv=0.26D-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 0.000020210 0.000001234 -0.000068169 2 6 0.000008432 -0.000009586 -0.000025565 3 6 0.000009033 0.000009878 -0.000024863 4 6 0.000019787 -0.000000672 -0.000068769 5 1 -0.000001745 0.000000002 -0.000005375 6 1 -0.000001947 0.000000097 -0.000005475 7 6 -0.000037308 0.000034942 0.000074097 8 1 0.000053317 -0.000035392 0.000050863 9 6 -0.000037167 -0.000036091 0.000074714 10 1 0.000053559 0.000035443 0.000051098 11 1 0.000000296 0.000007683 -0.000000821 12 1 0.000000157 -0.000007544 -0.000000978 13 6 0.000041616 -0.000017576 0.000011167 14 1 0.000028548 0.000008590 -0.000017560 15 1 -0.000028564 0.000006809 -0.000010592 16 6 0.000040844 0.000019000 0.000010755 17 1 0.000028467 -0.000008560 -0.000017674 18 1 -0.000028663 -0.000006580 -0.000010646 19 8 0.000184706 0.000140126 -0.000152624 20 8 0.000184017 -0.000140559 -0.000149159 21 6 -0.000286317 -0.000000955 0.000318506 22 1 -0.000069527 -0.000000186 -0.000162287 23 1 -0.000181751 -0.000000103 0.000129358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000318506 RMS 0.000082330 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000231 at pt 16 Maximum DWI gradient std dev = 0.136763852 at pt 54 Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.22589 NET REACTION COORDINATE UP TO THIS POINT = 4.85102 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.407200 0.778747 -0.822456 2 6 0 -0.815595 1.302355 -0.019466 3 6 0 -0.815578 -1.302388 -0.019536 4 6 0 0.407230 -0.778719 -0.822466 5 1 0 0.460140 1.230977 -1.831290 6 1 0 0.460237 -1.230933 -1.831302 7 6 0 -2.034272 0.671015 -0.667413 8 1 0 -2.808729 1.308333 -1.063019 9 6 0 -2.034259 -0.671026 -0.667455 10 1 0 -2.808705 -1.308333 -1.063103 11 1 0 -0.840940 -2.409174 -0.031028 12 1 0 -0.840969 2.409141 -0.030893 13 6 0 -0.737916 -0.772130 1.435610 14 1 0 -1.593368 -1.159318 2.015460 15 1 0 0.173630 -1.166890 1.919123 16 6 0 -0.737913 0.772014 1.435650 17 1 0 -1.593356 1.159174 2.015532 18 1 0 0.173640 1.166745 1.919174 19 8 0 1.655950 -1.157858 -0.204819 20 8 0 1.655936 1.157925 -0.204876 21 6 0 2.267099 0.000055 0.392018 22 1 0 2.075966 0.000079 1.475009 23 1 0 3.327021 0.000058 0.097436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553765 0.000000 3 C 2.543814 2.604742 0.000000 4 C 1.557466 2.543812 1.553765 0.000000 5 H 1.106824 2.217048 3.365686 2.249312 0.000000 6 H 2.249311 3.365716 2.217049 1.106823 2.461910 7 C 2.448761 1.517762 2.408169 2.843713 2.808960 8 H 3.268108 2.249805 3.446356 3.841360 3.358828 9 C 2.843693 2.408167 1.517762 2.448775 3.345766 10 H 3.841336 3.446354 2.249805 3.268124 4.209935 11 H 3.513837 3.711633 1.107136 2.200610 4.264323 12 H 2.200610 1.107136 3.711633 3.513836 2.514435 13 C 2.969069 2.535107 1.550695 2.531859 4.015023 14 H 3.976448 3.287200 2.183263 3.493003 4.972714 15 H 3.369913 3.291483 2.180663 2.778768 4.460655 16 C 2.531871 1.550695 2.535102 2.969042 3.509825 17 H 3.493011 2.183261 3.287207 3.976431 4.361197 18 H 2.778782 2.180665 3.291468 3.369864 3.761939 19 O 2.385643 3.492210 2.482673 1.443791 3.127603 20 O 1.443788 2.482680 3.492259 2.385639 2.020022 21 C 2.353834 3.371691 3.371740 2.353842 3.118231 22 H 2.944393 3.505781 3.505868 2.944417 3.880414 23 H 3.158784 4.344066 4.344097 3.158780 3.667990 6 7 8 9 10 6 H 0.000000 7 C 3.345837 0.000000 8 H 4.210021 1.078175 0.000000 9 C 2.809012 1.342041 2.161975 0.000000 10 H 3.358884 2.161975 2.616666 1.078176 0.000000 11 H 2.514418 3.364014 4.330942 2.202319 2.479743 12 H 4.264359 2.202321 2.479747 3.364013 4.330942 13 C 3.509813 2.861103 3.854833 2.472572 3.289262 14 H 4.361193 3.277548 4.128370 2.762400 3.313126 15 H 3.761905 3.865604 4.890231 3.436720 4.219952 16 C 4.015014 2.472574 3.289265 2.861107 3.854840 17 H 4.972725 2.762409 3.313135 3.277568 4.128397 18 H 4.460613 3.436722 4.219958 3.865601 4.890231 19 O 2.020028 4.144455 5.172230 3.750824 4.548894 20 O 3.127555 3.750821 4.548876 4.144465 5.172234 21 C 3.118210 4.480444 5.439922 4.480460 5.439948 22 H 3.880420 4.683395 5.658035 4.683427 5.658088 23 H 3.667945 5.456981 6.380100 5.456990 6.380115 11 12 13 14 15 11 H 0.000000 12 H 4.818315 0.000000 13 C 2.200353 3.504531 0.000000 14 H 2.513246 4.181813 1.103603 0.000000 15 H 2.525017 4.197614 1.104779 1.769638 0.000000 16 C 3.504528 2.200353 1.544144 2.190440 2.196362 17 H 4.181823 2.513237 2.190439 2.318492 2.922688 18 H 4.197601 2.525022 2.196361 2.922696 2.333634 19 O 2.798295 4.357561 2.927522 3.935442 2.590073 20 O 4.357615 2.798276 3.485231 4.566999 3.480426 21 C 3.955156 3.955077 3.273449 4.345448 2.841905 22 H 4.071976 4.071833 2.918183 3.885910 2.275508 23 H 4.815891 4.815837 4.348643 5.406773 3.824158 16 17 18 19 20 16 C 0.000000 17 H 1.103603 0.000000 18 H 1.104779 1.769637 0.000000 19 O 3.485128 4.566901 3.480282 0.000000 20 O 2.927586 3.935494 2.590148 2.315783 0.000000 21 C 3.273405 4.345396 2.841820 1.438916 1.438911 22 H 2.918107 3.885819 2.275354 2.083039 2.083037 23 H 4.348611 5.406732 3.824095 2.055385 2.055377 21 22 23 21 C 0.000000 22 H 1.099728 0.000000 23 H 1.100097 1.860872 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): 1.9947650 1.1846708 1.0819802 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 389.1604571171 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\EXO\TS_IRC_PM6.chk" B after Tr= -0.000548 0.000001 0.000828 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=911065. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113670901690 A.U. after 11 cycles NFock= 10 Conv=0.30D-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=2.32D-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 0.000029031 0.000007667 -0.000012918 2 6 0.000006522 -0.000000033 -0.000002109 3 6 0.000006842 0.000000137 -0.000001925 4 6 0.000029365 -0.000008006 -0.000013143 5 1 -0.000003468 -0.000003657 -0.000000012 6 1 -0.000003565 0.000003751 0.000000068 7 6 0.000001068 0.000001108 0.000008991 8 1 0.000002082 -0.000001218 0.000002333 9 6 0.000001137 -0.000001361 0.000009185 10 1 0.000002132 0.000001217 0.000002390 11 1 0.000000018 0.000000557 0.000000014 12 1 -0.000000032 -0.000000540 -0.000000018 13 6 -0.000005382 -0.000003334 0.000000334 14 1 0.000000721 0.000000238 0.000000025 15 1 0.000005866 -0.000000105 0.000001694 16 6 -0.000005465 0.000003816 0.000000235 17 1 0.000000698 -0.000000216 -0.000000001 18 1 0.000005729 0.000000170 0.000001622 19 8 0.000131957 0.000211235 0.000149263 20 8 0.000131116 -0.000209121 0.000149420 21 6 -0.000004772 -0.000001687 -0.000019903 22 1 0.000034617 -0.000000334 -0.000361682 23 1 -0.000366217 -0.000000286 0.000086136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366217 RMS 0.000080235 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 = 0.000000661 at pt 35 Maximum DWI gradient std dev = 0.552233587 at pt 271 WARNING: Bulirsch-Stoer Method is not Converging Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25268 NET REACTION COORDINATE UP TO THIS POINT = 5.10370 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000244 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.005433 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.10824 -5.10370 2 -0.10821 -4.85102 3 -0.10809 -4.62512 4 -0.10763 -4.37137 5 -0.10658 -4.12000 6 -0.10440 -3.86454 7 -0.10076 -3.60734 8 -0.09567 -3.34979 9 -0.08933 -3.09214 10 -0.08195 -2.83447 11 -0.07377 -2.57678 12 -0.06498 -2.31909 13 -0.05580 -2.06141 14 -0.04640 -1.80373 15 -0.03699 -1.54605 16 -0.02781 -1.28838 17 -0.01914 -1.03072 18 -0.01141 -0.77306 19 -0.00521 -0.51539 20 -0.00127 -0.25772 21 0.00000 0.00000 22 -0.00101 0.25762 23 -0.00345 0.51521 24 -0.00663 0.77282 25 -0.01011 1.03044 26 -0.01364 1.28807 27 -0.01710 1.54572 28 -0.02039 1.80338 29 -0.02350 2.06105 30 -0.02639 2.31873 31 -0.02906 2.57642 32 -0.03152 2.83411 33 -0.03376 3.09181 34 -0.03581 3.34950 35 -0.03766 3.60720 36 -0.03933 3.86489 37 -0.04084 4.12258 38 -0.04220 4.38027 39 -0.04341 4.63795 40 -0.04450 4.89563 41 -0.04547 5.15331 42 -0.04633 5.41098 43 -0.04710 5.66865 44 -0.04778 5.92631 45 -0.04839 6.18397 46 -0.04893 6.44163 47 -0.04941 6.69930 48 -0.04983 6.95696 49 -0.05020 7.21463 50 -0.05053 7.47230 51 -0.05083 7.72996 52 -0.05109 7.98762 53 -0.05132 8.24528 54 -0.05152 8.50292 55 -0.05171 8.76056 56 -0.05187 9.01819 57 -0.05201 9.27582 58 -0.05215 9.53344 59 -0.05227 9.79108 60 -0.05238 10.04872 61 -0.05248 10.30637 62 -0.05257 10.56405 63 -0.05266 10.82173 64 -0.05273 11.07943 65 -0.05281 11.33715 66 -0.05287 11.59486 67 -0.05293 11.85259 68 -0.05299 12.11031 69 -0.05304 12.36802 70 -0.05308 12.62573 71 -0.05312 12.88344 -------------------------------------------------------------------------- Total number of points: 70 Total number of gradient calculations: 71 Total number of Hessian calculations: 71 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.407200 0.778747 -0.822456 2 6 0 -0.815595 1.302355 -0.019466 3 6 0 -0.815578 -1.302388 -0.019536 4 6 0 0.407230 -0.778719 -0.822466 5 1 0 0.460140 1.230977 -1.831290 6 1 0 0.460237 -1.230933 -1.831302 7 6 0 -2.034272 0.671015 -0.667413 8 1 0 -2.808729 1.308333 -1.063019 9 6 0 -2.034259 -0.671026 -0.667455 10 1 0 -2.808705 -1.308333 -1.063103 11 1 0 -0.840940 -2.409174 -0.031028 12 1 0 -0.840969 2.409141 -0.030893 13 6 0 -0.737916 -0.772130 1.435610 14 1 0 -1.593368 -1.159318 2.015460 15 1 0 0.173630 -1.166890 1.919123 16 6 0 -0.737913 0.772014 1.435650 17 1 0 -1.593356 1.159174 2.015532 18 1 0 0.173640 1.166745 1.919174 19 8 0 1.655950 -1.157858 -0.204819 20 8 0 1.655936 1.157925 -0.204876 21 6 0 2.267099 0.000055 0.392018 22 1 0 2.075966 0.000079 1.475009 23 1 0 3.327021 0.000058 0.097436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553765 0.000000 3 C 2.543814 2.604742 0.000000 4 C 1.557466 2.543812 1.553765 0.000000 5 H 1.106824 2.217048 3.365686 2.249312 0.000000 6 H 2.249311 3.365716 2.217049 1.106823 2.461910 7 C 2.448761 1.517762 2.408169 2.843713 2.808960 8 H 3.268108 2.249805 3.446356 3.841360 3.358828 9 C 2.843693 2.408167 1.517762 2.448775 3.345766 10 H 3.841336 3.446354 2.249805 3.268124 4.209935 11 H 3.513837 3.711633 1.107136 2.200610 4.264323 12 H 2.200610 1.107136 3.711633 3.513836 2.514435 13 C 2.969069 2.535107 1.550695 2.531859 4.015023 14 H 3.976448 3.287200 2.183263 3.493003 4.972714 15 H 3.369913 3.291483 2.180663 2.778768 4.460655 16 C 2.531871 1.550695 2.535102 2.969042 3.509825 17 H 3.493011 2.183261 3.287207 3.976431 4.361197 18 H 2.778782 2.180665 3.291468 3.369864 3.761939 19 O 2.385643 3.492210 2.482673 1.443791 3.127603 20 O 1.443788 2.482680 3.492259 2.385639 2.020022 21 C 2.353834 3.371691 3.371740 2.353842 3.118231 22 H 2.944393 3.505781 3.505868 2.944417 3.880414 23 H 3.158784 4.344066 4.344097 3.158780 3.667990 6 7 8 9 10 6 H 0.000000 7 C 3.345837 0.000000 8 H 4.210021 1.078175 0.000000 9 C 2.809012 1.342041 2.161975 0.000000 10 H 3.358884 2.161975 2.616666 1.078176 0.000000 11 H 2.514418 3.364014 4.330942 2.202319 2.479743 12 H 4.264359 2.202321 2.479747 3.364013 4.330942 13 C 3.509813 2.861103 3.854833 2.472572 3.289262 14 H 4.361193 3.277548 4.128370 2.762400 3.313126 15 H 3.761905 3.865604 4.890231 3.436720 4.219952 16 C 4.015014 2.472574 3.289265 2.861107 3.854840 17 H 4.972725 2.762409 3.313135 3.277568 4.128397 18 H 4.460613 3.436722 4.219958 3.865601 4.890231 19 O 2.020028 4.144455 5.172230 3.750824 4.548894 20 O 3.127555 3.750821 4.548876 4.144465 5.172234 21 C 3.118210 4.480444 5.439922 4.480460 5.439948 22 H 3.880420 4.683395 5.658035 4.683427 5.658088 23 H 3.667945 5.456981 6.380100 5.456990 6.380115 11 12 13 14 15 11 H 0.000000 12 H 4.818315 0.000000 13 C 2.200353 3.504531 0.000000 14 H 2.513246 4.181813 1.103603 0.000000 15 H 2.525017 4.197614 1.104779 1.769638 0.000000 16 C 3.504528 2.200353 1.544144 2.190440 2.196362 17 H 4.181823 2.513237 2.190439 2.318492 2.922688 18 H 4.197601 2.525022 2.196361 2.922696 2.333634 19 O 2.798295 4.357561 2.927522 3.935442 2.590073 20 O 4.357615 2.798276 3.485231 4.566999 3.480426 21 C 3.955156 3.955077 3.273449 4.345448 2.841905 22 H 4.071976 4.071833 2.918183 3.885910 2.275508 23 H 4.815891 4.815837 4.348643 5.406773 3.824158 16 17 18 19 20 16 C 0.000000 17 H 1.103603 0.000000 18 H 1.104779 1.769637 0.000000 19 O 3.485128 4.566901 3.480282 0.000000 20 O 2.927586 3.935494 2.590148 2.315783 0.000000 21 C 3.273405 4.345396 2.841820 1.438916 1.438911 22 H 2.918107 3.885819 2.275354 2.083039 2.083037 23 H 4.348611 5.406732 3.824095 2.055385 2.055377 21 22 23 21 C 0.000000 22 H 1.099728 0.000000 23 H 1.100097 1.860872 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): 1.9947650 1.1846708 1.0819802 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16213 -1.10525 -1.04679 -0.97055 -0.95939 Alpha occ. eigenvalues -- -0.94981 -0.85898 -0.80706 -0.77376 -0.76132 Alpha occ. eigenvalues -- -0.66497 -0.64959 -0.63607 -0.61515 -0.56582 Alpha occ. eigenvalues -- -0.56238 -0.55610 -0.51821 -0.51799 -0.50278 Alpha occ. eigenvalues -- -0.49213 -0.48780 -0.47040 -0.46946 -0.43644 Alpha occ. eigenvalues -- -0.41416 -0.41378 -0.38131 -0.38057 -0.35622 Alpha virt. eigenvalues -- 0.02852 0.05995 0.08032 0.11104 0.12197 Alpha virt. eigenvalues -- 0.12542 0.13408 0.13940 0.14477 0.14675 Alpha virt. eigenvalues -- 0.15437 0.16558 0.17455 0.18598 0.19246 Alpha virt. eigenvalues -- 0.19595 0.20203 0.20289 0.20508 0.20909 Alpha virt. eigenvalues -- 0.22151 0.22224 0.22339 0.22459 0.23383 Alpha virt. eigenvalues -- 0.23428 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16213 -1.10525 -1.04679 -0.97055 -0.95939 1 1 C 1S 0.33314 -0.04952 -0.18546 -0.33073 -0.17849 2 1PX 0.05246 0.18256 -0.11050 -0.01034 0.11471 3 1PY -0.06841 0.00082 -0.10313 0.04507 -0.10160 4 1PZ 0.08370 0.00941 -0.07047 0.06382 -0.02529 5 2 C 1S 0.22618 -0.27804 -0.10809 0.00089 -0.43371 6 1PX 0.03598 0.04889 -0.04228 -0.05565 0.00443 7 1PY -0.07653 0.08330 -0.00675 -0.00026 -0.02853 8 1PZ -0.00615 0.00165 0.00751 0.16216 0.00339 9 3 C 1S 0.22618 -0.27804 0.10808 0.00088 0.43371 10 1PX 0.03598 0.04889 0.04228 -0.05566 -0.00441 11 1PY 0.07653 -0.08330 -0.00675 0.00025 -0.02853 12 1PZ -0.00614 0.00164 -0.00751 0.16215 -0.00338 13 4 C 1S 0.33314 -0.04953 0.18546 -0.33072 0.17851 14 1PX 0.05245 0.18255 0.11052 -0.01034 -0.11470 15 1PY 0.06842 -0.00081 -0.10313 -0.04507 -0.10160 16 1PZ 0.08370 0.00941 0.07047 0.06382 0.02528 17 5 H 1S 0.10452 -0.02304 -0.07340 -0.16558 -0.08715 18 6 H 1S 0.10452 -0.02305 0.07340 -0.16558 0.08715 19 7 C 1S 0.15872 -0.30148 -0.02471 -0.05303 -0.18339 20 1PX 0.06538 -0.07807 -0.01571 -0.02003 -0.07428 21 1PY -0.03798 0.07248 -0.01996 0.01588 -0.13850 22 1PZ 0.02968 -0.04432 -0.00597 0.04614 -0.03822 23 8 H 1S 0.04029 -0.08884 -0.01122 -0.02121 -0.09242 24 9 C 1S 0.15872 -0.30148 0.02469 -0.05303 0.18335 25 1PX 0.06538 -0.07807 0.01571 -0.02003 0.07428 26 1PY 0.03798 -0.07248 -0.01996 -0.01589 -0.13852 27 1PZ 0.02969 -0.04433 0.00597 0.04614 0.03821 28 10 H 1S 0.04029 -0.08884 0.01122 -0.02122 0.09241 29 11 H 1S 0.06974 -0.08768 0.05275 0.00072 0.20925 30 12 H 1S 0.06974 -0.08768 -0.05276 0.00072 -0.20925 31 13 C 1S 0.17757 -0.22203 0.04503 0.36671 0.20644 32 1PX 0.01246 0.02468 0.00857 -0.00691 -0.00654 33 1PY 0.03042 -0.03665 -0.02681 0.07176 -0.12067 34 1PZ -0.06253 0.06982 -0.02119 0.04211 -0.07932 35 14 H 1S 0.05881 -0.08883 0.01681 0.16872 0.09727 36 15 H 1S 0.07575 -0.06720 0.02817 0.16543 0.09407 37 16 C 1S 0.17757 -0.22203 -0.04503 0.36672 -0.20641 38 1PX 0.01246 0.02468 -0.00856 -0.00691 0.00654 39 1PY -0.03041 0.03665 -0.02681 -0.07176 -0.12068 40 1PZ -0.06253 0.06982 0.02119 0.04211 0.07932 41 17 H 1S 0.05882 -0.08883 -0.01681 0.16873 -0.09726 42 18 H 1S 0.07575 -0.06719 -0.02817 0.16543 -0.09406 43 19 O 1S 0.36497 0.34136 0.60492 0.01337 -0.18658 44 1PX -0.08418 0.02025 -0.07589 0.16346 -0.08789 45 1PY 0.16355 0.13489 0.08045 0.05594 -0.04194 46 1PZ -0.00460 0.01664 -0.00718 0.13552 -0.03698 47 20 O 1S 0.36498 0.34140 -0.60489 0.01337 0.18658 48 1PX -0.08419 0.02025 0.07589 0.16347 0.08788 49 1PY -0.16355 -0.13490 0.08043 -0.05594 -0.04192 50 1PZ -0.00459 0.01664 0.00717 0.13552 0.03697 51 21 C 1S 0.26311 0.27564 0.00001 0.31767 -0.00002 52 1PX -0.12969 -0.07868 0.00000 0.02899 0.00000 53 1PY 0.00000 0.00001 -0.25335 0.00000 0.12554 54 1PZ -0.08868 -0.08941 0.00000 0.03558 0.00000 55 22 H 1S 0.09577 0.08290 0.00000 0.16471 -0.00001 56 23 H 1S 0.07361 0.09702 0.00000 0.14699 -0.00001 6 7 8 9 10 O O O O O Eigenvalues -- -0.94981 -0.85898 -0.80706 -0.77376 -0.76132 1 1 C 1S -0.17503 0.18922 0.32452 -0.15594 -0.07241 2 1PX -0.02749 -0.16124 0.03823 -0.10906 -0.06199 3 1PY 0.00639 -0.13140 0.16949 0.18624 -0.03772 4 1PZ -0.01803 -0.05686 -0.05041 0.14030 -0.02898 5 2 C 1S -0.02406 0.07920 -0.05791 0.34801 0.07221 6 1PX -0.14584 0.08116 0.13478 -0.00744 -0.17890 7 1PY -0.02459 -0.01648 -0.00835 0.12770 0.00442 8 1PZ -0.09408 -0.06660 -0.16575 -0.01005 -0.19440 9 3 C 1S -0.02401 0.07921 0.05791 0.34801 -0.07224 10 1PX -0.14585 0.08116 -0.13478 -0.00743 0.17890 11 1PY 0.02459 0.01649 -0.00836 -0.12769 0.00443 12 1PZ -0.09408 -0.06660 0.16575 -0.01004 0.19440 13 4 C 1S -0.17501 0.18923 -0.32451 -0.15594 0.07243 14 1PX -0.02749 -0.16124 -0.03824 -0.10905 0.06199 15 1PY -0.00640 0.13139 0.16949 -0.18624 -0.03770 16 1PZ -0.01802 -0.05687 0.05041 0.14029 0.02897 17 5 H 1S -0.06742 0.08215 0.20869 -0.10224 -0.02662 18 6 H 1S -0.06742 0.08215 -0.20868 -0.10224 0.02664 19 7 C 1S 0.43779 -0.16341 -0.06948 -0.11523 0.31715 20 1PX -0.04507 0.09076 0.00667 0.15119 -0.00205 21 1PY -0.14779 0.06982 -0.05096 0.16635 0.22808 22 1PZ -0.03107 0.00339 -0.03037 0.08391 -0.01673 23 8 H 1S 0.18194 -0.09064 -0.04593 -0.07541 0.23269 24 9 C 1S 0.43781 -0.16340 0.06947 -0.11525 -0.31714 25 1PX -0.04506 0.09076 -0.00666 0.15119 0.00204 26 1PY 0.14777 -0.06982 -0.05096 -0.16634 0.22809 27 1PZ -0.03106 0.00339 0.03037 0.08390 0.01674 28 10 H 1S 0.18195 -0.09064 0.04592 -0.07542 -0.23269 29 11 H 1S -0.02110 0.02358 0.03252 0.23070 -0.03820 30 12 H 1S -0.02113 0.02358 -0.03252 0.23071 0.03818 31 13 C 1S -0.25214 -0.09764 0.24782 -0.15297 0.28974 32 1PX -0.03785 0.03901 -0.02407 -0.00764 0.03653 33 1PY -0.04216 -0.02412 -0.13490 -0.13142 -0.15405 34 1PZ -0.02705 -0.04382 0.00670 -0.17895 0.04919 35 14 H 1S -0.09905 -0.07007 0.15132 -0.09540 0.16061 36 15 H 1S -0.12551 -0.02609 0.13003 -0.09071 0.19224 37 16 C 1S -0.25216 -0.09763 -0.24781 -0.15300 -0.28973 38 1PX -0.03785 0.03901 0.02407 -0.00765 -0.03653 39 1PY 0.04214 0.02412 -0.13490 0.13142 -0.15406 40 1PZ -0.02704 -0.04382 -0.00671 -0.17895 -0.04919 41 17 H 1S -0.09906 -0.07007 -0.15131 -0.09541 -0.16060 42 18 H 1S -0.12552 -0.02608 -0.13003 -0.09073 -0.19224 43 19 O 1S 0.04615 -0.34391 0.09139 0.15496 -0.04729 44 1PX 0.14811 0.10500 0.25447 0.03307 -0.13142 45 1PY 0.06857 0.14257 0.05820 -0.09970 -0.02593 46 1PZ 0.08195 0.10001 0.18585 0.07738 -0.06376 47 20 O 1S 0.04615 -0.34390 -0.09140 0.15496 0.04727 48 1PX 0.14812 0.10501 -0.25447 0.03308 0.13143 49 1PY -0.06857 -0.14257 0.05818 0.09970 -0.02594 50 1PZ 0.08196 0.10002 -0.18584 0.07738 0.06375 51 21 C 1S 0.27677 0.44182 0.00001 -0.02446 0.00001 52 1PX 0.03415 0.10512 0.00000 0.00026 0.00000 53 1PY 0.00000 0.00001 -0.23118 0.00001 0.10944 54 1PZ -0.01528 0.10270 0.00001 0.01021 -0.00001 55 22 H 1S 0.10122 0.24156 0.00001 -0.01307 0.00000 56 23 H 1S 0.13892 0.23847 0.00001 -0.01210 0.00001 11 12 13 14 15 O O O O O Eigenvalues -- -0.66497 -0.64959 -0.63607 -0.61515 -0.56582 1 1 C 1S -0.04276 0.03118 0.02105 -0.02619 0.00293 2 1PX -0.04284 0.03621 -0.22001 0.16172 0.19517 3 1PY -0.14390 0.14395 0.01236 -0.16581 0.06402 4 1PZ 0.30455 0.09253 0.05044 0.06690 -0.03563 5 2 C 1S -0.03262 -0.01015 0.21947 0.06408 -0.02076 6 1PX 0.08877 0.14084 0.15483 -0.10191 -0.16830 7 1PY -0.21711 0.19445 0.07064 0.16478 -0.01606 8 1PZ 0.03988 -0.02110 -0.05600 0.11463 0.06499 9 3 C 1S -0.03263 -0.01014 -0.21947 0.06409 -0.02082 10 1PX 0.08875 0.14085 -0.15483 -0.10191 -0.16829 11 1PY 0.21711 -0.19445 0.07060 -0.16479 0.01612 12 1PZ 0.03990 -0.02110 0.05600 0.11461 0.06493 13 4 C 1S -0.04276 0.03118 -0.02104 -0.02618 0.00304 14 1PX -0.04283 0.03620 0.22003 0.16169 0.19511 15 1PY 0.14390 -0.14395 0.01236 0.16581 -0.06405 16 1PZ 0.30455 0.09253 -0.05044 0.06688 -0.03577 17 5 H 1S -0.24084 0.00549 -0.02160 -0.09715 0.04846 18 6 H 1S -0.24085 0.00549 0.02162 -0.09713 0.04862 19 7 C 1S -0.00680 0.06063 -0.21983 0.00941 0.00155 20 1PX 0.06223 -0.23426 0.14231 -0.13382 0.07537 21 1PY -0.15225 0.06096 -0.15227 0.17703 -0.03468 22 1PZ 0.03645 -0.16484 0.04994 0.02135 0.17377 23 8 H 1S -0.09838 0.19901 -0.24815 0.13363 -0.09439 24 9 C 1S -0.00678 0.06061 0.21983 0.00940 0.00157 25 1PX 0.06222 -0.23425 -0.14234 -0.13380 0.07536 26 1PY 0.15224 -0.06094 -0.15230 -0.17702 0.03466 27 1PZ 0.03646 -0.16484 -0.04996 0.02134 0.17375 28 10 H 1S -0.09836 0.19899 0.24818 0.13362 -0.09437 29 11 H 1S -0.15804 0.12054 -0.14632 0.14034 -0.01971 30 12 H 1S -0.15803 0.12054 0.14634 0.14034 -0.01964 31 13 C 1S -0.04833 -0.01122 0.13904 -0.01442 -0.02895 32 1PX 0.10934 0.19203 -0.04243 -0.10483 -0.32554 33 1PY 0.07342 -0.09553 -0.06370 -0.12424 -0.01887 34 1PZ -0.14144 0.10139 0.12528 -0.03596 -0.03303 35 14 H 1S -0.14244 -0.04168 0.14487 0.06630 0.15404 36 15 H 1S -0.01610 0.16396 0.09031 -0.05079 -0.18698 37 16 C 1S -0.04835 -0.01121 -0.13903 -0.01442 -0.02900 38 1PX 0.10935 0.19204 0.04242 -0.10483 -0.32554 39 1PY -0.07342 0.09553 -0.06368 0.12425 0.01885 40 1PZ -0.14145 0.10140 -0.12526 -0.03596 -0.03310 41 17 H 1S -0.14245 -0.04168 -0.14485 0.06630 0.15398 42 18 H 1S -0.01611 0.16397 -0.09031 -0.05079 -0.18703 43 19 O 1S -0.05729 -0.05749 0.03757 -0.20474 -0.04484 44 1PX -0.15649 -0.22715 -0.19047 -0.06590 -0.25201 45 1PY 0.10025 -0.07794 -0.06829 0.36413 -0.06058 46 1PZ 0.17631 0.10283 -0.22277 -0.06132 -0.01805 47 20 O 1S -0.05729 -0.05749 -0.03758 -0.20473 -0.04480 48 1PX -0.15646 -0.22716 0.19047 -0.06593 -0.25215 49 1PY -0.10026 0.07794 -0.06829 -0.36413 0.06065 50 1PZ 0.17634 0.10283 0.22275 -0.06132 -0.01807 51 21 C 1S -0.07774 0.07927 0.00000 -0.02823 0.10550 52 1PX -0.27779 -0.08468 0.00001 -0.21311 -0.03824 53 1PY 0.00002 0.00001 0.23856 -0.00002 -0.00006 54 1PZ 0.10998 0.34799 -0.00002 -0.24160 0.40005 55 22 H 1S 0.05473 0.28472 -0.00001 -0.16226 0.31880 56 23 H 1S -0.22728 -0.06710 0.00001 -0.11552 -0.04314 16 17 18 19 20 O O O O O Eigenvalues -- -0.56238 -0.55610 -0.51821 -0.51799 -0.50278 1 1 C 1S 0.19907 -0.00203 -0.07450 0.06043 0.05655 2 1PX -0.14042 0.17414 0.08220 -0.09103 -0.11022 3 1PY 0.06739 0.07022 0.00817 -0.10034 0.01448 4 1PZ -0.27008 0.12744 -0.28645 0.08325 0.28984 5 2 C 1S -0.12242 0.02479 0.02449 -0.00932 -0.00886 6 1PX 0.04749 0.09477 -0.18805 0.02404 0.18201 7 1PY -0.12021 -0.03196 0.25091 -0.13947 0.03587 8 1PZ -0.12002 0.22134 0.03757 -0.00596 -0.17933 9 3 C 1S 0.12240 0.02479 -0.02456 -0.00915 -0.00885 10 1PX -0.04759 0.09477 0.18818 0.02274 0.18202 11 1PY -0.12022 0.03195 0.25186 0.13773 -0.03583 12 1PZ 0.12004 0.22135 -0.03759 -0.00570 -0.17934 13 4 C 1S -0.19906 -0.00205 0.07491 0.05992 0.05656 14 1PX 0.14050 0.17414 -0.08283 -0.09047 -0.11025 15 1PY 0.06738 -0.07021 0.00889 0.10028 -0.01449 16 1PZ 0.27007 0.12748 0.28701 0.08126 0.28984 17 5 H 1S 0.29214 -0.05799 0.16105 -0.05644 -0.17342 18 6 H 1S -0.29212 -0.05802 -0.16143 -0.05532 -0.17342 19 7 C 1S 0.04317 0.00281 -0.08495 -0.03802 -0.00972 20 1PX -0.02516 -0.13263 0.06711 -0.18460 0.01612 21 1PY 0.02024 -0.13603 -0.03981 0.38428 -0.11890 22 1PZ -0.04641 0.04624 0.05923 -0.06433 -0.13012 23 8 H 1S 0.05618 -0.00129 -0.11745 0.26358 -0.03305 24 9 C 1S -0.04317 0.00281 0.08469 -0.03861 -0.00971 25 1PX 0.02519 -0.13263 -0.06838 -0.18412 0.01612 26 1PY 0.02022 0.13602 -0.04248 -0.38399 0.11891 27 1PZ 0.04650 0.04625 -0.05967 -0.06394 -0.13011 28 10 H 1S -0.05621 -0.00129 0.11927 0.26276 -0.03305 29 11 H 1S 0.14424 -0.01234 -0.20441 -0.10495 0.01918 30 12 H 1S -0.14424 -0.01234 0.20369 -0.10635 0.01920 31 13 C 1S -0.09741 0.01266 0.02579 0.03825 -0.03527 32 1PX -0.01617 0.09225 0.16053 -0.15453 -0.24841 33 1PY 0.03629 -0.01484 0.01083 0.25961 -0.09174 34 1PZ -0.15301 -0.24424 -0.03525 -0.13068 0.24723 35 14 H 1S -0.10431 -0.13095 -0.09255 -0.00721 0.24800 36 15 H 1S -0.11200 -0.02027 0.10173 -0.18279 -0.07273 37 16 C 1S 0.09740 0.01266 -0.02553 0.03842 -0.03528 38 1PX 0.01598 0.09225 -0.16159 -0.15341 -0.24843 39 1PY 0.03630 0.01486 0.00905 -0.25967 0.09173 40 1PZ 0.15301 -0.24423 0.03434 -0.13094 0.24724 41 17 H 1S 0.10442 -0.13094 0.09250 -0.00785 0.24801 42 18 H 1S 0.11190 -0.02026 -0.10298 -0.18208 -0.07274 43 19 O 1S 0.07860 -0.07503 -0.08610 0.06814 -0.01412 44 1PX -0.26196 -0.12908 -0.23354 0.01828 -0.09786 45 1PY -0.13844 -0.04245 0.15389 -0.13608 -0.00920 46 1PZ -0.09793 -0.26398 0.26323 0.05868 0.02155 47 20 O 1S -0.07863 -0.07503 0.08657 0.06755 -0.01412 48 1PX 0.26184 -0.12907 0.23364 0.01666 -0.09787 49 1PY -0.13842 0.04243 0.15482 0.13502 0.00920 50 1PZ 0.09793 -0.26398 -0.26283 0.06049 0.02155 51 21 C 1S 0.00002 0.08490 -0.00003 -0.01080 0.02037 52 1PX -0.00002 0.43020 0.00038 0.11239 0.21103 53 1PY 0.28729 0.00000 -0.09046 0.00031 -0.00001 54 1PZ 0.00009 -0.08277 0.00025 0.06835 -0.13532 55 22 H 1S 0.00008 -0.05859 0.00006 0.01270 -0.13778 56 23 H 1S -0.00002 0.36324 0.00022 0.06485 0.20043 21 22 23 24 25 O O O O O Eigenvalues -- -0.49213 -0.48780 -0.47040 -0.46946 -0.43644 1 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0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.486868 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.770561 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.888477 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.867726 Mulliken charges: 1 1 C 0.102639 2 C -0.122138 3 C -0.122136 4 C 0.102641 5 H 0.137747 6 H 0.137744 7 C -0.172513 8 H 0.146547 9 C -0.172513 10 H 0.146547 11 H 0.139888 12 H 0.139889 13 C -0.256640 14 H 0.133865 15 H 0.140859 16 C -0.256641 17 H 0.133865 18 H 0.140856 19 O -0.486873 20 O -0.486868 21 C 0.229439 22 H 0.111523 23 H 0.132274 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.240386 2 C 0.017751 3 C 0.017752 4 C 0.240385 7 C -0.025967 9 C -0.025967 13 C 0.018084 16 C 0.018081 19 O -0.486873 20 O -0.486868 21 C 0.473235 APT charges: 1 1 C 0.102639 2 C -0.122138 3 C -0.122136 4 C 0.102641 5 H 0.137747 6 H 0.137744 7 C -0.172513 8 H 0.146547 9 C -0.172513 10 H 0.146547 11 H 0.139888 12 H 0.139889 13 C -0.256640 14 H 0.133865 15 H 0.140859 16 C -0.256641 17 H 0.133865 18 H 0.140856 19 O -0.486873 20 O -0.486868 21 C 0.229439 22 H 0.111523 23 H 0.132274 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.240386 2 C 0.017751 3 C 0.017752 4 C 0.240385 7 C -0.025967 9 C -0.025967 13 C 0.018084 16 C 0.018081 19 O -0.486873 20 O -0.486868 21 C 0.473235 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6060 Y= 0.0000 Z= 0.3934 Tot= 1.6535 N-N= 3.891604571171D+02 E-N=-7.018777920775D+02 KE=-3.769771562304D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.162133 -1.094518 2 O -1.105246 -1.058914 3 O -1.046785 -0.881935 4 O -0.970554 -0.983879 5 O -0.959393 -0.976112 6 O -0.949809 -0.960185 7 O -0.858981 -0.813197 8 O -0.807058 -0.777691 9 O -0.773761 -0.781760 10 O -0.761318 -0.785817 11 O -0.664970 -0.657197 12 O -0.649590 -0.635083 13 O -0.636073 -0.623965 14 O -0.615146 -0.556198 15 O -0.565824 -0.554675 16 O -0.562376 -0.550272 17 O -0.556098 -0.522102 18 O -0.518213 -0.488733 19 O -0.517988 -0.521247 20 O -0.502782 -0.525088 21 O -0.492132 -0.458993 22 O -0.487805 -0.515540 23 O -0.470396 -0.350171 24 O -0.469461 -0.462481 25 O -0.436436 -0.439599 26 O -0.414161 -0.436396 27 O -0.413780 -0.433924 28 O -0.381314 -0.379829 29 O -0.380574 -0.322353 30 O -0.356221 -0.301005 31 V 0.028520 -0.286035 32 V 0.059952 -0.202165 33 V 0.080318 -0.165601 34 V 0.111042 -0.172427 35 V 0.121967 -0.226936 36 V 0.125420 -0.213526 37 V 0.134082 -0.204846 38 V 0.139400 -0.229744 39 V 0.144770 -0.210365 40 V 0.146750 -0.197020 41 V 0.154365 -0.242802 42 V 0.165584 -0.116700 43 V 0.174550 -0.234499 44 V 0.185981 -0.276690 45 V 0.192462 -0.270828 46 V 0.195949 -0.250347 47 V 0.202033 -0.273164 48 V 0.202891 -0.250417 49 V 0.205081 -0.251824 50 V 0.209089 -0.272243 51 V 0.221512 -0.255643 52 V 0.222244 -0.252627 53 V 0.223388 -0.246668 54 V 0.224593 -0.216142 55 V 0.233827 -0.269821 56 V 0.234281 -0.279184 Total kinetic energy from orbitals=-3.769771562304D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 51.011 0.000 61.840 7.604 0.000 38.632 This type of calculation cannot be archived. ROSE IS A RED TY COBB IS BLUE 'CAUSE PETE JUST HIT NO. 4592. Job cpu time: 0 days 0 hours 4 minutes 26.0 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 18:20:40 2018.