Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10336. 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 23-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\ Extension IRC Calc on transition state PM6 jjr115.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; ------------------------------------------------- Extension IRC Calc on transition state PM6 jjr115 ------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.81784 2.48953 0.08974 C -1.52524 1.35342 -0.39786 C 0.51325 0.9511 -0.75466 C 0.5011 2.06353 0.13285 H -2.28936 1.47542 -1.17308 H 0.24295 1.03707 -1.81264 C 1.3326 -0.25382 -0.46597 C -1.63891 0.08396 0.36043 O 1.0648 -1.41342 -0.67887 O -1.35719 -0.16909 1.50856 O 2.53472 0.12677 0.08985 O -2.21483 -0.84743 -0.47996 C -2.23238 -2.22157 -0.00354 H -1.21777 -2.62605 -0.11747 H -2.56006 -2.26265 1.04016 H -2.94445 -2.70303 -0.68026 C 3.44612 -0.94231 0.46398 H 4.3776 -0.40274 0.66392 H 3.05724 -1.43623 1.3602 H 3.55244 -1.65673 -0.35905 H -1.23278 3.46692 0.26085 H 1.32186 2.3904 0.75094 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 -0.817837 2.489526 0.089735 2 6 0 -1.525243 1.353417 -0.397860 3 6 0 0.513251 0.951101 -0.754655 4 6 0 0.501098 2.063528 0.132851 5 1 0 -2.289355 1.475424 -1.173081 6 1 0 0.242947 1.037065 -1.812638 7 6 0 1.332604 -0.253824 -0.465974 8 6 0 -1.638907 0.083959 0.360432 9 8 0 1.064804 -1.413419 -0.678867 10 8 0 -1.357191 -0.169086 1.508555 11 8 0 2.534718 0.126768 0.089851 12 8 0 -2.214825 -0.847431 -0.479963 13 6 0 -2.232376 -2.221569 -0.003538 14 1 0 -1.217765 -2.626051 -0.117471 15 1 0 -2.560057 -2.262646 1.040156 16 1 0 -2.944447 -2.703025 -0.680256 17 6 0 3.446119 -0.942313 0.463978 18 1 0 4.377597 -0.402743 0.663918 19 1 0 3.057237 -1.436231 1.360195 20 1 0 3.552443 -1.656732 -0.359045 21 1 0 -1.232776 3.466924 0.260847 22 1 0 1.321861 2.390404 0.750941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424400 0.000000 3 C 2.202621 2.108226 0.000000 4 C 1.386695 2.211780 1.423133 0.000000 5 H 2.188258 1.095318 2.881769 3.136551 0.000000 6 H 2.618001 2.286519 1.095346 2.214768 2.648348 7 C 3.529756 3.279505 1.485436 2.533794 4.075400 8 C 2.556205 1.483054 2.574323 2.924057 2.170465 9 O 4.400916 3.800354 2.429179 3.614666 4.454216 10 O 3.061400 2.445542 3.142530 3.214088 3.280932 11 O 4.101494 4.269170 2.340736 2.808647 5.165806 12 O 3.662160 2.307812 3.279111 4.028084 2.425206 13 C 4.919760 3.665522 4.262450 5.084539 3.877994 14 H 5.135368 4.001166 4.024728 5.000930 4.368606 15 H 5.149929 4.026741 4.795283 5.376770 4.352570 16 H 5.663739 4.306810 5.031287 5.937420 4.258105 17 C 5.486246 5.543246 3.697539 4.221122 6.435921 18 H 5.973897 6.249399 4.333407 4.625124 7.165914 19 H 5.660551 5.645531 4.079683 4.504279 6.594033 20 H 6.040878 5.902999 4.024175 4.836631 6.678298 21 H 1.075528 2.233012 3.226332 2.234328 2.671812 22 H 2.241724 3.240538 2.234337 1.078209 4.192843 6 7 8 9 10 6 H 0.000000 7 C 2.160382 0.000000 8 C 3.028534 3.102728 0.000000 9 O 2.822367 1.209008 3.260726 0.000000 10 O 3.878861 3.337805 1.208959 3.492741 0.000000 11 O 3.114534 1.377995 4.182606 2.263570 4.152976 12 O 3.371645 3.596779 1.380374 3.334047 2.269337 13 C 4.474233 4.098164 2.408348 3.461296 2.695378 14 H 4.292516 3.500471 2.783865 2.644950 2.949589 15 H 5.184916 4.632127 2.610957 4.100713 2.459528 16 H 5.042821 4.933322 3.248807 4.211553 3.705553 17 C 4.400140 2.409517 5.188588 2.683039 4.976023 18 H 5.030080 3.251279 6.043782 3.714719 5.801362 19 H 4.909612 2.776209 5.036295 2.850979 4.595089 20 H 4.508019 2.628169 5.522478 2.519888 5.459444 21 H 3.518709 4.577489 3.408711 5.475371 3.846144 22 H 3.093141 2.910831 3.773372 4.071793 3.781837 11 12 13 14 15 11 O 0.000000 12 O 4.881794 0.000000 13 C 5.314941 1.454491 0.000000 14 H 4.658554 2.070994 1.098190 0.000000 15 H 5.706935 2.105417 1.094696 1.809395 0.000000 16 H 6.214663 2.003920 1.093980 1.817714 1.817005 17 C 1.453808 5.739888 5.839552 4.992481 6.176521 18 H 2.001534 6.705687 6.888060 6.071387 7.192485 19 H 2.080809 5.614936 5.518743 4.677051 5.686772 20 H 2.101938 5.825030 5.823191 4.873687 6.299806 21 H 5.037846 4.486299 5.781700 6.104727 5.932703 22 H 2.651813 4.950439 5.871297 5.689346 6.066614 16 17 18 19 20 16 H 0.000000 17 C 6.726716 0.000000 18 H 7.791690 1.094880 0.000000 19 H 6.464396 1.094710 1.815558 0.000000 20 H 6.588436 1.095019 1.816541 1.802675 0.000000 21 H 6.471767 6.432316 6.827377 6.607095 7.038071 22 H 6.796523 3.962553 4.140865 4.245687 4.752565 21 22 21 H 0.000000 22 H 2.815183 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2912751 0.7583968 0.5537610 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.545487951341 4.704522340698 0.169574574534 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 -2.882291556101 2.557587473592 -0.751846439230 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 0.969903827430 1.797320414714 -1.426091274813 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 0.946937985737 3.899502787541 0.251052006480 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 -4.326253970952 2.788147289887 -2.216801821692 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 0.459103294806 1.959768832001 -3.425389398062 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 2.518256603588 -0.479657845954 -0.880563245045 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 C8 Shell 8 SP 6 bf 23 - 26 -3.097085387269 0.158659516391 0.681117769528 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 O9 Shell 9 SP 6 bf 27 - 30 2.012187945201 -2.670974821017 -1.282872710654 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 O10 Shell 10 SP 6 bf 31 - 34 -2.564719300017 -0.319526232905 2.850755806395 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 O11 Shell 11 SP 6 bf 35 - 38 4.789922844096 0.239556802414 0.169793782766 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 O12 Shell 12 SP 6 bf 39 - 42 -4.185412682268 -1.601412506517 -0.906998623918 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 C13 Shell 13 SP 6 bf 43 - 46 -4.218579265627 -4.198156995309 -0.006685851058 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 47 - 47 -2.301242344213 -4.962517200990 -0.221988018556 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 48 - 48 -4.837806614577 -4.275781275669 1.965609975478 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 H16 Shell 16 S 6 bf 49 - 49 -5.564198442797 -5.107976980343 -1.285497540252 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C17 Shell 17 SP 6 bf 50 - 53 6.512221131334 -1.780713501458 0.876791351684 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 54 - 54 8.272459450142 -0.761073971937 1.254623194693 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 55 - 55 5.777340653325 -2.714083253560 2.570396037320 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H20 Shell 20 S 6 bf 56 - 56 6.713144372687 -3.130769755588 -0.678496719382 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H21 Shell 21 S 6 bf 57 - 57 -2.329609023194 6.551536883528 0.492929392585 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H22 Shell 22 S 6 bf 58 - 58 2.497955275742 4.517208906954 1.419072831955 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 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.6094998677 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.151342107196 A.U. after 16 cycles NFock= 15 Conv=0.36D-08 -V/T= 0.9962 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.37D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.29D-03 Max=3.10D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=6.59D-04 Max=9.20D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.85D-04 Max=3.52D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=4.49D-05 Max=5.91D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=9.03D-06 Max=9.16D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.77D-06 Max=1.38D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 63 RMS=4.01D-07 Max=5.36D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 36 RMS=7.31D-08 Max=9.05D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 4 RMS=1.32D-08 Max=1.57D-07 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=2.24D-09 Max=1.90D-08 NDo= 69 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 -- -1.18557 -1.17935 -1.12701 -1.11814 -1.11552 Alpha occ. eigenvalues -- -0.99272 -0.96602 -0.90075 -0.87123 -0.79408 Alpha occ. eigenvalues -- -0.75987 -0.70420 -0.65849 -0.65400 -0.62623 Alpha occ. eigenvalues -- -0.62304 -0.60537 -0.59516 -0.58611 -0.54989 Alpha occ. eigenvalues -- -0.53608 -0.52635 -0.52119 -0.51770 -0.50140 Alpha occ. eigenvalues -- -0.48258 -0.47605 -0.42242 -0.41869 -0.41203 Alpha occ. eigenvalues -- -0.40708 -0.38555 -0.37788 Alpha virt. eigenvalues -- -0.04944 -0.00180 0.02726 0.03624 0.04652 Alpha virt. eigenvalues -- 0.05185 0.10602 0.11168 0.12532 0.12844 Alpha virt. eigenvalues -- 0.13275 0.14159 0.16509 0.16772 0.17498 Alpha virt. eigenvalues -- 0.18014 0.19018 0.19161 0.19230 0.19971 Alpha virt. eigenvalues -- 0.20170 0.20249 0.20524 0.20594 0.21703 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18557 -1.17935 -1.12701 -1.11814 -1.11552 1 1 C 1S 0.04030 0.09609 0.22189 -0.30064 0.22668 2 1PX 0.00482 0.00840 0.05054 -0.05391 0.04235 3 1PY -0.02715 -0.05133 -0.07494 0.09838 -0.07905 4 1PZ -0.00338 -0.00418 -0.02497 0.03303 -0.03441 5 2 C 1S 0.06908 0.14666 0.16386 -0.22196 0.24174 6 1PX 0.01650 0.02143 0.06819 -0.09720 0.04588 7 1PY -0.02660 -0.05343 0.04833 -0.07551 -0.00241 8 1PZ 0.02569 0.06722 0.02339 -0.03660 -0.00020 9 3 C 1S 0.12860 0.04666 0.22193 -0.23309 0.20885 10 1PX 0.02708 -0.04153 0.01134 0.05720 -0.04225 11 1PY -0.07458 0.04669 0.06548 -0.06883 0.05360 12 1PZ 0.01869 0.02207 0.06480 -0.04244 0.03482 13 4 C 1S 0.04877 0.08448 0.25585 -0.28587 0.23041 14 1PX -0.01146 -0.03952 -0.05975 0.10543 -0.07591 15 1PY -0.02829 -0.01521 -0.04759 0.03527 -0.03510 16 1PZ -0.01091 -0.01148 -0.04537 0.04915 -0.04643 17 5 H 1S 0.01835 0.03844 0.04664 -0.05919 0.09544 18 6 H 1S 0.04878 0.01784 0.07414 -0.09658 0.08880 19 7 C 1S 0.47167 -0.16446 0.10954 -0.01809 0.03292 20 1PX -0.01071 -0.01827 0.19624 0.17277 -0.07364 21 1PY -0.24801 0.12320 0.23842 0.03498 0.03541 22 1PZ -0.02365 0.01112 0.11217 0.07255 -0.02422 23 8 C 1S 0.19054 0.46801 -0.01541 0.04078 0.09017 24 1PX 0.02561 0.04516 0.03586 -0.09339 -0.10350 25 1PY -0.03112 -0.08446 0.09809 -0.18047 -0.04072 26 1PZ 0.07639 0.22104 -0.01217 -0.06500 -0.33199 27 9 O 1S 0.60148 -0.24986 -0.32255 -0.13585 0.00860 28 1PX 0.08054 -0.04008 0.02163 0.02945 -0.02007 29 1PY 0.29900 -0.11465 -0.07230 -0.05417 0.01585 30 1PZ 0.06032 -0.02295 0.00496 0.00810 -0.00500 31 10 O 1S 0.22203 0.58952 -0.04562 -0.03012 -0.39830 32 1PX -0.02561 -0.07446 0.01626 -0.02455 0.01603 33 1PY 0.02197 0.05650 0.02289 -0.05222 -0.04598 34 1PZ -0.11689 -0.29667 0.01858 -0.00640 0.07939 35 11 O 1S 0.23250 -0.10298 0.62301 0.42005 -0.13974 36 1PX -0.08887 0.02606 -0.07354 0.00703 -0.01966 37 1PY -0.11370 0.05363 -0.10969 -0.10765 0.04822 38 1PZ -0.04542 0.01667 -0.03311 -0.00359 -0.00453 39 12 O 1S 0.08646 0.21145 -0.17710 0.47033 0.58346 40 1PX 0.02728 0.06048 -0.01450 0.03749 0.06381 41 1PY 0.01484 0.03175 0.02787 -0.04908 0.01933 42 1PZ 0.05003 0.12754 -0.04898 0.11242 0.10222 43 13 C 1S 0.03248 0.08118 -0.07744 0.17941 0.15720 44 1PX 0.00680 0.01380 -0.00426 0.00650 0.00868 45 1PY 0.02493 0.06293 -0.04540 0.11335 0.11942 46 1PZ 0.00393 0.01063 0.00791 -0.02326 -0.03250 47 14 H 1S 0.01569 0.03323 -0.03054 0.06387 0.05667 48 15 H 1S 0.01755 0.04469 -0.03095 0.06905 0.05285 49 16 H 1S 0.00733 0.01866 -0.02632 0.06183 0.05358 50 17 C 1S 0.09096 -0.04612 0.17879 0.16612 -0.07076 51 1PX -0.06148 0.02735 -0.09446 -0.07035 0.02607 52 1PY 0.02195 -0.01167 0.08940 0.06944 -0.02579 53 1PZ -0.02794 0.01282 -0.03872 -0.02997 0.01148 54 18 H 1S 0.02145 -0.01213 0.06063 0.05929 -0.02575 55 19 H 1S 0.03917 -0.01901 0.06409 0.06027 -0.02598 56 20 H 1S 0.04725 -0.02281 0.06344 0.06103 -0.02682 57 21 H 1S 0.00803 0.02319 0.06119 -0.08571 0.06314 58 22 H 1S 0.01414 0.02041 0.08007 -0.07580 0.06248 6 7 8 9 10 O O O O O Eigenvalues -- -0.99272 -0.96602 -0.90075 -0.87123 -0.79408 1 1 C 1S 0.15849 0.23250 -0.23265 -0.19522 -0.28006 2 1PX -0.08569 0.09429 0.13146 -0.18224 0.22309 3 1PY -0.04564 0.01638 0.01608 -0.09836 -0.06255 4 1PZ -0.01715 0.00238 0.01449 -0.05514 0.04932 5 2 C 1S 0.30972 -0.13371 -0.25985 0.29602 -0.10988 6 1PX -0.04117 0.09588 0.03553 -0.06019 -0.00288 7 1PY -0.02230 0.18377 -0.09763 -0.10891 -0.27523 8 1PZ 0.04427 -0.00360 -0.04416 -0.00643 0.04085 9 3 C 1S -0.31116 -0.05307 0.34463 0.18362 0.02542 10 1PX -0.14264 -0.05193 0.05528 -0.00057 -0.04780 11 1PY 0.06526 0.13068 0.00183 -0.15928 0.19320 12 1PZ -0.03358 0.02575 0.00394 -0.08123 0.09731 13 4 C 1S -0.11505 0.21598 0.15857 -0.29813 0.29274 14 1PX -0.10064 -0.08543 0.10890 0.04510 0.13026 15 1PY 0.08731 0.06139 -0.10598 -0.12533 -0.04611 16 1PZ 0.04138 0.00324 -0.06258 -0.06042 0.01590 17 5 H 1S 0.13513 -0.08178 -0.11800 0.14969 -0.08546 18 6 H 1S -0.09930 -0.02561 0.14469 0.12080 -0.02438 19 7 C 1S -0.28868 -0.16518 0.06782 0.13132 -0.22813 20 1PX 0.01745 -0.02201 -0.16150 -0.09406 -0.01292 21 1PY -0.22826 -0.11649 0.09915 0.10995 -0.07682 22 1PZ -0.00205 -0.00941 -0.06815 -0.04735 0.02671 23 8 C 1S 0.19596 -0.26828 -0.01940 0.13761 0.24052 24 1PX -0.03461 0.05368 -0.00723 0.04968 -0.00025 25 1PY 0.10924 -0.05454 -0.11144 0.18146 0.02321 26 1PZ -0.12356 0.16725 -0.00653 -0.05813 -0.08830 27 9 O 1S 0.15244 0.10656 -0.08774 -0.13979 0.22071 28 1PX 0.01765 -0.00164 -0.03623 -0.03058 -0.04324 29 1PY -0.06880 -0.04525 0.03565 0.05844 -0.13901 30 1PZ 0.00329 0.00167 -0.01772 -0.01211 -0.00663 31 10 O 1S -0.10532 0.11600 0.03259 -0.12269 -0.20996 32 1PX -0.00943 0.01647 0.00269 0.00708 -0.02602 33 1PY 0.03848 -0.03083 -0.03047 0.05156 0.01723 34 1PZ -0.03265 0.06058 -0.00239 -0.04305 -0.13405 35 11 O 1S 0.01141 -0.04684 -0.23544 -0.11891 0.16593 36 1PX 0.27405 0.18304 0.13759 0.00889 0.14251 37 1PY -0.13722 -0.07933 -0.06540 -0.02773 0.05391 38 1PZ 0.11659 0.08217 0.06258 -0.00327 0.08736 39 12 O 1S -0.01876 -0.01552 0.09677 -0.25629 -0.22852 40 1PX 0.03734 -0.07586 0.02871 0.00488 0.09168 41 1PY 0.19744 -0.35168 0.10517 -0.08442 0.13327 42 1PZ 0.00203 -0.01477 0.00478 0.00870 0.10585 43 13 C 1S -0.21231 0.43399 -0.23696 0.38154 0.16652 44 1PX 0.00647 -0.01525 0.01013 -0.00489 0.02527 45 1PY -0.02358 0.01724 0.04069 -0.11865 -0.12997 46 1PZ 0.01889 -0.03304 -0.00011 0.02723 0.08570 47 14 H 1S -0.08530 0.18197 -0.10818 0.19037 0.11401 48 15 H 1S -0.08608 0.17921 -0.10844 0.18834 0.12007 49 16 H 1S -0.09648 0.20467 -0.12070 0.19643 0.07289 50 17 C 1S 0.36635 0.27208 0.44284 0.18318 -0.11329 51 1PX -0.00829 0.01023 0.07950 0.04347 -0.04255 52 1PY 0.04235 0.01503 -0.05738 -0.04452 0.11224 53 1PZ -0.00344 0.00525 0.03445 0.01686 -0.00904 54 18 H 1S 0.16833 0.12976 0.22580 0.09406 -0.04425 55 19 H 1S 0.15203 0.11765 0.21343 0.09317 -0.07682 56 20 H 1S 0.14967 0.11472 0.20874 0.09302 -0.09127 57 21 H 1S 0.06696 0.09498 -0.12432 -0.10472 -0.20733 58 22 H 1S -0.06563 0.07512 0.07818 -0.15678 0.18839 11 12 13 14 15 O O O O O Eigenvalues -- -0.75987 -0.70420 -0.65849 -0.65400 -0.62623 1 1 C 1S -0.13163 0.26406 0.05161 0.01752 -0.01571 2 1PX -0.08449 -0.02736 0.03326 -0.09452 -0.03036 3 1PY -0.11810 0.23909 -0.05020 0.20585 -0.11696 4 1PZ -0.12068 0.03237 0.13453 0.08593 -0.06932 5 2 C 1S 0.10093 -0.23245 -0.08578 0.10742 0.04444 6 1PX 0.05167 0.08939 0.16671 -0.27935 0.06305 7 1PY 0.06430 0.08084 -0.13334 -0.00992 0.10493 8 1PZ -0.11497 0.02402 0.30443 -0.10122 -0.09843 9 3 C 1S 0.27251 0.11813 -0.05271 -0.04407 -0.03545 10 1PX -0.12527 -0.00414 -0.00876 0.19529 -0.06103 11 1PY 0.07429 -0.14559 -0.20397 -0.19831 -0.03344 12 1PZ -0.17418 -0.20676 0.11507 0.07002 0.23127 13 4 C 1S -0.15408 -0.16295 -0.05007 0.12900 -0.02654 14 1PX -0.02038 -0.16575 -0.10414 0.27600 -0.05022 15 1PY -0.14893 0.10007 0.00040 0.12877 -0.12073 16 1PZ -0.17754 -0.04707 0.12427 0.22249 -0.01984 17 5 H 1S 0.07827 -0.15365 -0.26129 0.22463 0.04433 18 6 H 1S 0.24908 0.16340 -0.11421 -0.09618 -0.14973 19 7 C 1S -0.22525 0.01772 0.07857 0.06816 0.04893 20 1PX -0.13380 -0.14578 -0.21838 -0.24782 -0.21055 21 1PY -0.00338 0.05697 0.01875 0.11597 -0.05696 22 1PZ -0.10380 -0.14099 0.00082 -0.09082 0.30747 23 8 C 1S -0.17293 0.09943 0.11975 -0.04814 -0.08939 24 1PX 0.04878 -0.04986 0.21380 -0.11952 0.07819 25 1PY 0.02310 -0.26253 0.23067 0.07011 -0.19007 26 1PZ 0.03388 -0.01379 0.06549 -0.02896 -0.09893 27 9 O 1S 0.20853 -0.02986 -0.11176 -0.00100 -0.09559 28 1PX -0.11310 -0.09862 -0.13775 -0.19192 -0.16358 29 1PY -0.12732 0.06052 0.16000 0.09249 0.10398 30 1PZ -0.08776 -0.08863 0.02955 -0.07176 0.31069 31 10 O 1S 0.17424 -0.16299 -0.20625 0.14611 0.11384 32 1PX 0.05120 -0.06950 0.11043 -0.04814 0.12274 33 1PY -0.00397 -0.13718 0.23631 0.00852 -0.19849 34 1PZ 0.11857 -0.15239 -0.19816 0.15770 0.08799 35 11 O 1S 0.25441 0.10305 0.06225 0.11357 -0.00427 36 1PX 0.30700 0.19685 0.14927 0.19373 -0.08221 37 1PY 0.08019 0.04083 0.02965 0.19440 -0.06445 38 1PZ 0.11577 0.03370 0.14577 0.12422 0.40064 39 12 O 1S 0.14442 -0.18165 0.09476 0.03155 -0.04768 40 1PX -0.06191 0.15791 -0.02048 -0.09783 0.20058 41 1PY -0.12334 0.18567 -0.27080 0.08878 0.07898 42 1PZ -0.12085 0.24440 -0.16039 -0.06391 0.05276 43 13 C 1S -0.08642 0.03345 -0.04940 0.02894 0.00269 44 1PX -0.01398 0.07125 -0.00850 -0.05275 0.14841 45 1PY 0.08158 -0.07054 0.12269 -0.07039 -0.03747 46 1PZ -0.08295 0.17000 -0.20669 0.00106 0.09205 47 14 H 1S -0.05644 0.06036 -0.04376 0.00392 0.09416 48 15 H 1S -0.08434 0.10251 -0.15437 0.02908 0.03262 49 16 H 1S -0.02790 -0.05567 0.02371 0.05661 -0.08698 50 17 C 1S -0.12740 -0.03220 -0.01994 0.01055 -0.01626 51 1PX -0.04773 0.00259 -0.00634 0.10075 -0.14925 52 1PY 0.21582 0.13686 0.15304 0.17508 0.06948 53 1PZ -0.02325 -0.01778 0.04893 0.07072 0.25752 54 18 H 1S -0.02709 0.02333 0.03923 0.12374 -0.03845 55 19 H 1S -0.11820 -0.06285 -0.02736 -0.02948 0.14075 56 20 H 1S -0.13375 -0.06286 -0.09899 -0.09493 -0.17543 57 21 H 1S -0.11778 0.27002 0.00245 0.16176 -0.07675 58 22 H 1S -0.16329 -0.15122 -0.03103 0.30463 -0.06776 16 17 18 19 20 O O O O O Eigenvalues -- -0.62304 -0.60537 -0.59516 -0.58611 -0.54989 1 1 C 1S -0.05348 0.03443 0.06953 -0.02194 -0.03264 2 1PX 0.19711 0.07146 0.09724 -0.07398 0.31829 3 1PY -0.04575 0.08989 0.17473 0.30328 -0.15108 4 1PZ 0.00017 0.04801 0.09723 -0.00311 -0.02582 5 2 C 1S 0.01177 -0.01504 -0.13814 0.01288 0.05845 6 1PX -0.00531 0.05282 0.01892 -0.16154 0.00969 7 1PY -0.11062 -0.14889 -0.20557 -0.05581 -0.07003 8 1PZ -0.07676 -0.01454 0.11773 -0.17137 -0.11672 9 3 C 1S -0.05736 -0.03157 0.09038 0.09096 -0.12584 10 1PX -0.11702 -0.02492 -0.05284 -0.02149 -0.10655 11 1PY 0.01275 -0.07904 0.00252 0.07035 -0.08767 12 1PZ -0.12603 -0.05295 -0.12629 -0.26062 -0.30678 13 4 C 1S 0.08537 -0.01688 -0.06651 0.03947 0.03030 14 1PX -0.08010 -0.04520 -0.14482 0.23137 -0.18859 15 1PY 0.12712 0.08900 0.03669 0.13133 0.30307 16 1PZ 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19 H 1S 0.00000 0.00000 0.00000 0.00000 0.85014 56 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 56 20 H 1S 0.84821 57 21 H 1S 0.00000 0.82883 58 22 H 1S 0.00000 0.00000 0.82313 Gross orbital populations: 1 1 1 C 1S 1.11171 2 1PX 0.98604 3 1PY 1.03986 4 1PZ 1.00402 5 2 C 1S 1.14420 6 1PX 1.03600 7 1PY 0.97709 8 1PZ 1.04568 9 3 C 1S 1.15371 10 1PX 0.98646 11 1PY 0.99630 12 1PZ 1.10455 13 4 C 1S 1.11601 14 1PX 1.01852 15 1PY 0.95052 16 1PZ 0.98399 17 5 H 1S 0.82023 18 6 H 1S 0.80398 19 7 C 1S 1.09482 20 1PX 0.76581 21 1PY 0.83958 22 1PZ 0.68495 23 8 C 1S 1.08632 24 1PX 0.69204 25 1PY 0.81695 26 1PZ 0.78646 27 9 O 1S 1.85196 28 1PX 1.75496 29 1PY 1.33477 30 1PZ 1.56379 31 10 O 1S 1.85203 32 1PX 1.55332 33 1PY 1.78733 34 1PZ 1.31061 35 11 O 1S 1.84989 36 1PX 1.37382 37 1PY 1.46685 38 1PZ 1.73782 39 12 O 1S 1.85013 40 1PX 1.74778 41 1PY 1.28347 42 1PZ 1.55635 43 13 C 1S 1.10732 44 1PX 1.16122 45 1PY 0.78141 46 1PZ 1.12545 47 14 H 1S 0.83878 48 15 H 1S 0.84814 49 16 H 1S 0.84651 50 17 C 1S 1.10539 51 1PX 0.97469 52 1PY 0.97008 53 1PZ 1.12675 54 18 H 1S 0.84326 55 19 H 1S 0.85014 56 20 H 1S 0.84821 57 21 H 1S 0.82883 58 22 H 1S 0.82313 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.141635 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.202976 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.241018 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.069042 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.820228 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.803975 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 3.385156 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 3.381768 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.505479 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.503291 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.428380 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.437730 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.175398 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.838779 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.848143 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.846506 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.176921 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.843265 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 19 H 0.850142 0.000000 0.000000 0.000000 20 H 0.000000 0.848213 0.000000 0.000000 21 H 0.000000 0.000000 0.828826 0.000000 22 H 0.000000 0.000000 0.000000 0.823127 Mulliken charges: 1 1 C -0.141635 2 C -0.202976 3 C -0.241018 4 C -0.069042 5 H 0.179772 6 H 0.196025 7 C 0.614844 8 C 0.618232 9 O -0.505479 10 O -0.503291 11 O -0.428380 12 O -0.437730 13 C -0.175398 14 H 0.161221 15 H 0.151857 16 H 0.153494 17 C -0.176921 18 H 0.156735 19 H 0.149858 20 H 0.151787 21 H 0.171174 22 H 0.176873 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.029538 2 C -0.023204 3 C -0.044993 4 C 0.107831 7 C 0.614844 8 C 0.618232 9 O -0.505479 10 O -0.503291 11 O -0.428380 12 O -0.437730 13 C 0.291173 17 C 0.281459 APT charges: 1 1 C -0.141635 2 C -0.202976 3 C -0.241018 4 C -0.069042 5 H 0.179772 6 H 0.196025 7 C 0.614844 8 C 0.618232 9 O -0.505479 10 O -0.503291 11 O -0.428380 12 O -0.437730 13 C -0.175398 14 H 0.161221 15 H 0.151857 16 H 0.153494 17 C -0.176921 18 H 0.156735 19 H 0.149858 20 H 0.151787 21 H 0.171174 22 H 0.176873 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.029538 2 C -0.023204 3 C -0.044993 4 C 0.107831 7 C 0.614844 8 C 0.618232 9 O -0.505479 10 O -0.503291 11 O -0.428380 12 O -0.437730 13 C 0.291173 17 C 0.281459 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8435 Y= 1.4614 Z= -1.2617 Tot= 2.1069 N-N= 4.276094998676D+02 E-N=-7.707221174243D+02 KE=-3.960407546857D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.185572 -0.985873 2 O -1.179354 -0.987089 3 O -1.127015 -0.968712 4 O -1.118142 -0.991970 5 O -1.115516 -0.966043 6 O -0.992718 -0.936556 7 O -0.966022 -0.911648 8 O -0.900746 -0.886767 9 O -0.871226 -0.853687 10 O -0.794075 -0.738732 11 O -0.759874 -0.689025 12 O -0.704196 -0.640539 13 O -0.658488 -0.569880 14 O -0.654002 -0.596865 15 O -0.626232 -0.526864 16 O -0.623035 -0.495622 17 O -0.605368 -0.501093 18 O -0.595156 -0.515291 19 O -0.586111 -0.531329 20 O -0.549894 -0.495377 21 O -0.536080 -0.483437 22 O -0.526350 -0.471011 23 O -0.521186 -0.451969 24 O -0.517703 -0.468368 25 O -0.501400 -0.463004 26 O -0.482577 -0.395418 27 O -0.476052 -0.403742 28 O -0.422417 -0.296321 29 O -0.418693 -0.291554 30 O -0.412030 -0.286472 31 O -0.407085 -0.270966 32 O -0.385546 -0.354293 33 O -0.377884 -0.376519 34 V -0.049440 -0.305145 35 V -0.001799 -0.281623 36 V 0.027264 -0.216513 37 V 0.036245 -0.215173 38 V 0.046522 -0.198018 39 V 0.051850 -0.200354 40 V 0.106022 -0.178594 41 V 0.111683 -0.179808 42 V 0.125317 -0.117868 43 V 0.128440 -0.132832 44 V 0.132748 -0.178229 45 V 0.141590 -0.171154 46 V 0.165085 -0.109382 47 V 0.167722 -0.091940 48 V 0.174984 -0.231243 49 V 0.180139 -0.268144 50 V 0.190180 -0.248552 51 V 0.191611 -0.231665 52 V 0.192296 -0.224539 53 V 0.199709 -0.237244 54 V 0.201698 -0.234828 55 V 0.202491 -0.253279 56 V 0.205240 -0.251184 57 V 0.205938 -0.267465 58 V 0.217033 -0.274797 Total kinetic energy from orbitals=-3.960407546857D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 74.654 1.677 72.786 13.546 10.557 48.712 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000199 0.000000002 0.000000087 2 6 0.000000357 0.000000451 0.000000166 3 6 0.000000214 -0.000000749 -0.000000100 4 6 0.000000082 0.000000514 0.000000402 5 1 -0.000000235 0.000000012 -0.000000277 6 1 -0.000000034 -0.000000030 -0.000000199 7 6 0.000000046 -0.000000212 -0.000000228 8 6 0.000000241 -0.000000645 0.000001331 9 8 0.000000022 0.000000382 0.000000108 10 8 -0.000000273 0.000000291 -0.000001178 11 8 -0.000000268 0.000000145 -0.000000101 12 8 -0.000000063 0.000000191 -0.000000158 13 6 0.000000213 -0.000000019 0.000000262 14 1 -0.000000034 -0.000000046 -0.000000019 15 1 -0.000000016 -0.000000008 0.000000046 16 1 -0.000000098 -0.000000042 -0.000000149 17 6 0.000000233 -0.000000282 0.000000030 18 1 -0.000000123 -0.000000037 -0.000000052 19 1 0.000000021 0.000000010 -0.000000026 20 1 -0.000000037 0.000000169 0.000000128 21 1 0.000000025 -0.000000090 -0.000000039 22 1 -0.000000075 -0.000000008 -0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001331 RMS 0.000000307 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 0.1735 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 -0.807966 2.471701 0.084283 2 6 0 -1.525481 1.344936 -0.391734 3 6 0 0.537079 0.936361 -0.754385 4 6 0 0.515452 2.041102 0.131856 5 1 0 -2.300262 1.468250 -1.155950 6 1 0 0.235297 1.009110 -1.805280 7 6 0 1.349897 -0.269875 -0.467613 8 6 0 -1.624510 0.068535 0.358519 9 8 0 1.078371 -1.428983 -0.679196 10 8 0 -1.343323 -0.184663 1.507195 11 8 0 2.550084 0.110191 0.090094 12 8 0 -2.200980 -0.863130 -0.480724 13 6 0 -2.218783 -2.237280 -0.003926 14 1 0 -1.204238 -2.641941 -0.117764 15 1 0 -2.546491 -2.278086 1.039752 16 1 0 -2.930907 -2.718648 -0.680642 17 6 0 3.460590 -0.958684 0.464173 18 1 0 4.392483 -0.419934 0.664285 19 1 0 3.071404 -1.452693 1.360231 20 1 0 3.566659 -1.673132 -0.358928 21 1 0 -1.212862 3.456384 0.242607 22 1 0 1.328809 2.365057 0.762292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418104 0.000000 3 C 2.206758 2.133683 0.000000 4 C 1.392521 2.219054 1.416454 0.000000 5 H 2.184500 1.095225 2.914560 3.148785 0.000000 6 H 2.607301 2.282812 1.095785 2.212688 2.657347 7 C 3.532309 3.298662 1.482537 2.529086 4.101042 8 C 2.552873 1.483875 2.581500 2.919218 2.170129 9 O 4.399603 3.815404 2.427654 3.607793 4.476205 10 O 3.060646 2.445155 3.147594 3.209459 3.277223 11 O 4.105273 4.285671 2.334071 2.805332 5.188718 12 O 3.657980 2.310795 3.287860 4.023533 2.429222 13 C 4.916573 3.669242 4.269656 5.079274 3.881334 14 H 5.132952 4.009170 4.030101 4.995051 4.378672 15 H 5.147413 4.027145 4.802082 5.371699 4.349341 16 H 5.659657 4.309455 5.038993 5.932349 4.260721 17 C 5.489302 5.558790 3.690934 4.216988 6.457725 18 H 5.978514 6.265161 4.326234 4.622938 7.188277 19 H 5.663783 5.659281 4.074553 4.499823 6.611949 20 H 6.042634 5.919434 4.017984 4.831798 6.702558 21 H 1.076386 2.226731 3.225958 2.236595 2.662908 22 H 2.244299 3.243361 2.228972 1.078863 4.201674 6 7 8 9 10 6 H 0.000000 7 C 2.160437 0.000000 8 C 3.004262 3.105497 0.000000 9 O 2.814807 1.209142 3.259598 0.000000 10 O 3.858707 3.340742 1.209392 3.491882 0.000000 11 O 3.123897 1.376930 4.183422 2.264244 4.153761 12 O 3.345919 3.600117 1.380089 3.333725 2.268857 13 C 4.450442 4.101361 2.408591 3.461294 2.695024 14 H 4.272019 3.503241 2.783910 2.645143 2.949246 15 H 5.161221 4.635396 2.611657 4.100656 2.459377 16 H 5.018549 4.936309 3.248833 4.211597 3.705150 17 C 4.407397 2.407843 5.188890 2.683922 4.976403 18 H 5.042134 3.249776 6.044527 3.715704 5.802183 19 H 4.911664 2.775547 5.036782 2.851667 4.595576 20 H 4.514901 2.625829 5.522352 2.520666 5.459476 21 H 3.504305 4.577898 3.414735 5.474147 3.856608 22 H 3.102706 2.907916 3.762863 4.066367 3.767789 11 12 13 14 15 11 O 0.000000 12 O 4.883215 0.000000 13 C 5.316159 1.454628 0.000000 14 H 4.659653 2.071087 1.098185 0.000000 15 H 5.707958 2.105546 1.094679 1.809386 0.000000 16 H 6.215917 2.003923 1.093975 1.817718 1.817038 17 C 1.453083 5.740673 5.840308 4.993258 6.177146 18 H 2.001291 6.706804 6.888983 6.072249 7.193265 19 H 2.080296 5.615579 5.519292 4.677596 5.687242 20 H 2.101258 5.825512 5.823712 4.874240 6.300228 21 H 5.037860 4.489742 5.787095 6.108970 5.941224 22 H 2.650997 4.942235 5.861229 5.679864 6.054230 16 17 18 19 20 16 H 0.000000 17 C 6.727503 0.000000 18 H 7.792622 1.094862 0.000000 19 H 6.464947 1.094728 1.815539 0.000000 20 H 6.589003 1.095072 1.816441 1.802604 0.000000 21 H 6.475731 6.432968 6.828144 6.610829 7.036874 22 H 6.787583 3.959876 4.141483 4.239031 4.751008 21 22 21 H 0.000000 22 H 2.814455 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2925236 0.7573642 0.5532289 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.5640362697 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= 0.025003 -0.030184 -0.000491 Rot= 1.000000 0.000007 -0.000040 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.151603077586 A.U. after 14 cycles NFock= 13 Conv=0.46D-08 -V/T= 0.9962 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.40D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.29D-03 Max=2.96D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=6.62D-04 Max=9.23D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.80D-04 Max=3.36D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=4.32D-05 Max=5.87D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=8.36D-06 Max=8.11D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.72D-06 Max=1.27D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 63 RMS=4.06D-07 Max=5.70D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 38 RMS=7.50D-08 Max=9.99D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 4 RMS=1.34D-08 Max=1.85D-07 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=2.28D-09 Max=1.88D-08 NDo= 69 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 -0.001631296 -0.000687743 -0.002034328 2 6 -0.005238012 0.002913848 0.002583169 3 6 0.003893554 0.000528734 0.000037762 4 6 0.000526215 -0.002578905 -0.000214918 5 1 -0.000761240 0.000285054 0.000650794 6 1 -0.000595169 -0.000426136 0.000486652 7 6 0.001501920 -0.000061656 -0.000521492 8 6 0.000269866 0.000206465 -0.000615561 9 8 0.000057048 0.000205298 0.000025424 10 8 0.000214705 0.000197087 -0.000553930 11 8 0.001007722 -0.000343043 0.000328312 12 8 0.000213905 0.000130533 -0.000191613 13 6 0.000051443 0.000082987 -0.000007508 14 1 0.000002119 0.000000618 0.000002477 15 1 0.000003339 0.000016201 -0.000001408 16 1 0.000002592 0.000009196 -0.000000367 17 6 0.000399251 -0.000181054 0.000227599 18 1 0.000046970 -0.000042079 0.000024677 19 1 0.000024038 -0.000018211 0.000013800 20 1 0.000025476 -0.000015956 0.000016525 21 1 0.000245760 0.000099231 -0.000605421 22 1 -0.000260205 -0.000320468 0.000349353 ------------------------------------------------------------------- Cartesian Forces: Max 0.005238012 RMS 0.001100540 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 = 0.000000600 at pt 1 Maximum DWI gradient std dev = 0.021658363 at pt 27 Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17350 NET REACTION COORDINATE UP TO THIS POINT = 0.17350 # 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 -0.811791 2.469819 0.079079 2 6 0 -1.538931 1.352325 -0.385029 3 6 0 0.547246 0.937629 -0.753849 4 6 0 0.516512 2.034550 0.131253 5 1 0 -2.324752 1.477133 -1.137383 6 1 0 0.215177 0.996809 -1.796519 7 6 0 1.353769 -0.270006 -0.468919 8 6 0 -1.623808 0.069026 0.356984 9 8 0 1.078481 -1.428592 -0.679152 10 8 0 -1.342918 -0.184286 1.506141 11 8 0 2.552024 0.109528 0.090721 12 8 0 -2.200587 -0.862892 -0.481116 13 6 0 -2.218650 -2.237069 -0.003944 14 1 0 -1.204169 -2.641903 -0.117693 15 1 0 -2.546387 -2.277601 1.039716 16 1 0 -2.930824 -2.718350 -0.680663 17 6 0 3.461624 -0.959156 0.464762 18 1 0 4.393934 -0.421228 0.665050 19 1 0 3.072137 -1.453253 1.360661 20 1 0 3.567448 -1.673629 -0.358418 21 1 0 -1.206254 3.461476 0.224231 22 1 0 1.322042 2.355622 0.773917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411709 0.000000 3 C 2.210962 2.158734 0.000000 4 C 1.398775 2.226393 1.409817 0.000000 5 H 2.180426 1.095047 2.947293 3.161160 0.000000 6 H 2.596592 2.279384 1.095870 2.209980 2.667661 7 C 3.535052 3.317636 1.479881 2.524319 4.126846 8 C 2.549590 1.484804 2.588802 2.914654 2.169613 9 O 4.398369 3.830255 2.426272 3.600822 4.498356 10 O 3.059881 2.444610 3.152613 3.204845 3.273000 11 O 4.109302 4.301953 2.327700 2.801903 5.211673 12 O 3.653701 2.313916 3.296490 4.019054 2.433479 13 C 4.913343 3.673009 4.276827 5.074064 3.884744 14 H 5.130534 4.017138 4.035493 4.989181 4.388842 15 H 5.144866 4.027559 4.808862 5.366685 4.345907 16 H 5.655493 4.312210 5.046633 5.927342 4.263565 17 C 5.492604 5.574105 3.684618 4.212741 6.479546 18 H 5.983401 6.280689 4.319350 4.620626 7.210637 19 H 5.667260 5.672799 4.069711 4.495268 6.629766 20 H 6.044609 5.935673 4.012065 4.826860 6.726969 21 H 1.077058 2.220448 3.225089 2.238903 2.653799 22 H 2.247017 3.245756 2.223754 1.079344 4.209978 6 7 8 9 10 6 H 0.000000 7 C 2.159568 0.000000 8 C 2.979970 3.108540 0.000000 9 O 2.806488 1.209257 3.258651 0.000000 10 O 3.837996 3.343700 1.209805 3.490986 0.000000 11 O 3.132060 1.375885 4.184509 2.264917 4.154554 12 O 3.320345 3.603486 1.379695 3.333395 2.268324 13 C 4.426603 4.104597 2.408772 3.461303 2.694659 14 H 4.251262 3.506038 2.783982 2.645345 2.948893 15 H 5.137337 4.638710 2.612266 4.100609 2.459240 16 H 4.994483 4.939327 3.248764 4.211651 3.704732 17 C 4.413458 2.406188 5.189450 2.684825 4.976798 18 H 5.052936 3.248286 6.045534 3.716705 5.803021 19 H 4.912515 2.774928 5.037519 2.852387 4.596102 20 H 4.520741 2.623499 5.522481 2.521482 5.459526 21 H 3.489767 4.578005 3.420627 5.472557 3.866982 22 H 3.111055 2.905095 3.752384 4.060913 3.753571 11 12 13 14 15 11 O 0.000000 12 O 4.884661 0.000000 13 C 5.317407 1.454779 0.000000 14 H 4.660772 2.071185 1.098181 0.000000 15 H 5.709008 2.105685 1.094660 1.809381 0.000000 16 H 6.217198 2.003943 1.093970 1.817723 1.817073 17 C 1.452365 5.741480 5.841085 4.994048 6.177789 18 H 2.001047 6.707942 6.889928 6.073125 7.194064 19 H 2.079795 5.616252 5.519868 4.678163 5.687738 20 H 2.100586 5.826026 5.824264 4.874816 6.300678 21 H 5.037662 4.492924 5.792273 6.112950 5.949620 22 H 2.650388 4.933848 5.851016 5.670271 6.041701 16 17 18 19 20 16 H 0.000000 17 C 6.728310 0.000000 18 H 7.793574 1.094844 0.000000 19 H 6.465524 1.094745 1.815517 0.000000 20 H 6.589600 1.095124 1.816336 1.802535 0.000000 21 H 6.479446 6.433422 6.828749 6.614428 7.035412 22 H 6.778485 3.957416 4.142375 4.232568 4.749621 21 22 21 H 0.000000 22 H 2.813778 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2938055 0.7563147 0.5526859 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.5210342956 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= -0.000433 -0.000097 0.000234 Rot= 1.000000 0.000007 -0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.152364078991 A.U. after 14 cycles NFock= 13 Conv=0.50D-08 -V/T= 0.9962 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.41D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.29D-03 Max=2.84D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=6.62D-04 Max=9.10D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.75D-04 Max=3.16D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=4.13D-05 Max=5.65D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=7.55D-06 Max=6.67D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.62D-06 Max=1.19D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 63 RMS=4.01D-07 Max=5.86D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 35 RMS=7.58D-08 Max=1.07D-06 NDo= 69 LinEq1: Iter= 9 NonCon= 4 RMS=1.43D-08 Max=1.93D-07 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=2.26D-09 Max=1.82D-08 NDo= 69 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 -0.002946894 -0.001323166 -0.003940983 2 6 -0.010110552 0.005519989 0.005058146 3 6 0.007485383 0.000938641 0.000176547 4 6 0.000860404 -0.004885006 -0.000386257 5 1 -0.001509316 0.000558025 0.001238639 6 1 -0.001172717 -0.000792491 0.000745307 7 6 0.002936859 -0.000117318 -0.001005243 8 6 0.000443590 0.000395145 -0.001150897 9 8 0.000118079 0.000406451 0.000042160 10 8 0.000418350 0.000385132 -0.001090657 11 8 0.001982723 -0.000672981 0.000639585 12 8 0.000406987 0.000250160 -0.000396734 13 6 0.000103709 0.000160045 -0.000017413 14 1 0.000004678 0.000001765 0.000004604 15 1 0.000006677 0.000031553 -0.000002617 16 1 0.000005373 0.000018672 -0.000001328 17 6 0.000793116 -0.000366444 0.000452116 18 1 0.000093175 -0.000082746 0.000049268 19 1 0.000047424 -0.000036242 0.000027914 20 1 0.000051455 -0.000032643 0.000032938 21 1 0.000452930 0.000247466 -0.001173694 22 1 -0.000471433 -0.000604006 0.000698599 ------------------------------------------------------------------- Cartesian Forces: Max 0.010110552 RMS 0.002112641 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 = 0.000001385 at pt 18 Maximum DWI gradient std dev = 0.012098443 at pt 15 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17344 NET REACTION COORDINATE UP TO THIS POINT = 0.34693 # 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 -0.815638 2.467998 0.073792 2 6 0 -1.552368 1.359658 -0.378191 3 6 0 0.557237 0.938860 -0.753434 4 6 0 0.517574 2.028033 0.130708 5 1 0 -2.349396 1.486132 -1.118119 6 1 0 0.195939 0.984493 -1.787275 7 6 0 1.357716 -0.270158 -0.470257 8 6 0 -1.623284 0.069544 0.355474 9 8 0 1.078607 -1.428187 -0.679114 10 8 0 -1.342493 -0.183897 1.505038 11 8 0 2.554031 0.108848 0.091364 12 8 0 -2.200181 -0.862641 -0.481527 13 6 0 -2.218508 -2.236853 -0.003970 14 1 0 -1.204090 -2.641866 -0.117623 15 1 0 -2.546277 -2.277097 1.039672 16 1 0 -2.930733 -2.718043 -0.680691 17 6 0 3.462704 -0.959660 0.465378 18 1 0 4.395436 -0.422563 0.665849 19 1 0 3.072904 -1.453840 1.361116 20 1 0 3.568289 -1.674163 -0.357880 21 1 0 -1.199452 3.466375 0.205605 22 1 0 1.315080 2.346243 0.785417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405517 0.000000 3 C 2.215254 2.183646 0.000000 4 C 1.405084 2.233912 1.403417 0.000000 5 H 2.176495 1.094871 2.980104 3.173759 0.000000 6 H 2.586048 2.276586 1.096104 2.207053 2.679206 7 C 3.537930 3.336669 1.477390 2.519658 4.152946 8 C 2.546413 1.485828 2.596163 2.910235 2.169202 9 O 4.397191 3.845083 2.424925 3.593887 4.520751 10 O 3.059181 2.444005 3.157571 3.200197 3.268609 11 O 4.113461 4.318277 2.321592 2.798567 5.234822 12 O 3.649452 2.317100 3.304950 4.014601 2.438084 13 C 4.910164 3.676775 4.283878 5.068879 3.888326 14 H 5.128182 4.025095 4.040808 4.983347 4.399214 15 H 5.142370 4.027925 4.815539 5.361674 4.342432 16 H 5.651362 4.314979 5.054124 5.922367 4.266660 17 C 5.496034 5.589435 3.678535 4.208575 6.501528 18 H 5.988419 6.296245 4.312727 4.618399 7.233148 19 H 5.670871 5.686308 4.065085 4.490775 6.647660 20 H 6.046706 5.951942 4.006343 4.822016 6.751624 21 H 1.077704 2.214413 3.223980 2.241120 2.644992 22 H 2.249710 3.248014 2.218810 1.079777 4.218013 6 7 8 9 10 6 H 0.000000 7 C 2.158335 0.000000 8 C 2.956024 3.111847 0.000000 9 O 2.797883 1.209361 3.257881 0.000000 10 O 3.817228 3.346693 1.210195 3.490058 0.000000 11 O 3.139528 1.374858 4.185841 2.265610 4.155366 12 O 3.295190 3.606909 1.379257 3.333066 2.267766 13 C 4.403045 4.107881 2.408934 3.461318 2.694278 14 H 4.230639 3.508875 2.784114 2.645561 2.948525 15 H 5.113644 4.642074 2.612809 4.100568 2.459096 16 H 4.970854 4.942390 3.248647 4.211714 3.704297 17 C 4.418815 2.404537 5.190242 2.685758 4.977210 18 H 5.062943 3.246800 6.046776 3.717736 5.803881 19 H 4.912714 2.774329 5.038472 2.853142 4.596651 20 H 4.525966 2.621163 5.522846 2.522343 5.459591 21 H 3.475403 4.577945 3.426449 5.470742 3.877302 22 H 3.118587 2.902428 3.741951 4.055502 3.739272 11 12 13 14 15 11 O 0.000000 12 O 4.886156 0.000000 13 C 5.318696 1.454941 0.000000 14 H 4.661929 2.071295 1.098178 0.000000 15 H 5.710094 2.105829 1.094642 1.809380 0.000000 16 H 6.218522 2.003968 1.093965 1.817730 1.817110 17 C 1.451648 5.742325 5.841889 4.994864 6.178455 18 H 2.000801 6.709121 6.890904 6.074029 7.194889 19 H 2.079301 5.616963 5.520471 4.678755 5.688258 20 H 2.099921 5.826586 5.824851 4.875426 6.301159 21 H 5.037328 4.495997 5.797345 6.116789 5.957943 22 H 2.650027 4.925358 5.840732 5.660648 6.029097 16 17 18 19 20 16 H 0.000000 17 C 6.729147 0.000000 18 H 7.794560 1.094830 0.000000 19 H 6.466130 1.094762 1.815495 0.000000 20 H 6.590234 1.095178 1.816231 1.802469 0.000000 21 H 6.483046 6.433737 6.829234 6.617912 7.033776 22 H 6.769298 3.955213 4.143570 4.226347 4.748446 21 22 21 H 0.000000 22 H 2.813139 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2950820 0.7552373 0.5521258 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.4756207266 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= -0.000423 -0.000098 0.000243 Rot= 1.000000 0.000007 -0.000039 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.153572692963 A.U. after 14 cycles NFock= 13 Conv=0.51D-08 -V/T= 0.9961 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.42D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.28D-03 Max=2.86D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=6.59D-04 Max=8.90D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.71D-04 Max=3.07D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.94D-05 Max=5.36D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=7.37D-06 Max=6.86D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.47D-06 Max=1.17D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 61 RMS=3.79D-07 Max=5.76D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 34 RMS=7.45D-08 Max=1.14D-06 NDo= 69 LinEq1: Iter= 9 NonCon= 4 RMS=1.47D-08 Max=1.91D-07 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=2.27D-09 Max=1.77D-08 NDo= 69 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 -0.004096867 -0.001829462 -0.005675019 2 6 -0.014335182 0.007738698 0.007336165 3 6 0.010434757 0.001249985 0.000200606 4 6 0.001125331 -0.006856529 -0.000486031 5 1 -0.002174409 0.000805296 0.001798555 6 1 -0.001603443 -0.001106073 0.000991182 7 6 0.004255002 -0.000185909 -0.001454126 8 6 0.000425967 0.000590760 -0.001589237 9 8 0.000195809 0.000594223 0.000050473 10 8 0.000626046 0.000563577 -0.001620474 11 8 0.002917298 -0.000981316 0.000930184 12 8 0.000594897 0.000371350 -0.000598675 13 6 0.000160985 0.000233805 -0.000031730 14 1 0.000007677 0.000002789 0.000006352 15 1 0.000010256 0.000046601 -0.000004156 16 1 0.000008414 0.000027820 -0.000002839 17 6 0.001182686 -0.000561538 0.000673134 18 1 0.000137547 -0.000121613 0.000073394 19 1 0.000070757 -0.000054129 0.000042246 20 1 0.000078412 -0.000049986 0.000049691 21 1 0.000644129 0.000365780 -0.001682717 22 1 -0.000666068 -0.000844130 0.000993024 ------------------------------------------------------------------- Cartesian Forces: Max 0.014335182 RMS 0.002989867 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 = 0.000001753 at pt 14 Maximum DWI gradient std dev = 0.007008113 at pt 16 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17345 NET REACTION COORDINATE UP TO THIS POINT = 0.52038 # 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 -0.819451 2.466256 0.068406 2 6 0 -1.565836 1.366917 -0.371188 3 6 0 0.567004 0.940008 -0.753163 4 6 0 0.518572 2.021581 0.130243 5 1 0 -2.374273 1.495290 -1.098058 6 1 0 0.177830 0.972287 -1.777710 7 6 0 1.361765 -0.270337 -0.471632 8 6 0 -1.622983 0.070109 0.354004 9 8 0 1.078759 -1.427768 -0.679083 10 8 0 -1.342036 -0.183495 1.503873 11 8 0 2.556131 0.108145 0.092029 12 8 0 -2.199755 -0.862375 -0.481965 13 6 0 -2.218348 -2.236627 -0.004004 14 1 0 -1.203998 -2.641828 -0.117554 15 1 0 -2.546155 -2.276564 1.039620 16 1 0 -2.930631 -2.717721 -0.680727 17 6 0 3.463850 -0.960213 0.466029 18 1 0 4.397012 -0.423956 0.666695 19 1 0 3.073720 -1.454464 1.361606 20 1 0 3.569205 -1.674747 -0.357301 21 1 0 -1.192436 3.471079 0.186723 22 1 0 1.307906 2.336951 0.796765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399600 0.000000 3 C 2.219609 2.208430 0.000000 4 C 1.411334 2.241601 1.397337 0.000000 5 H 2.172760 1.094710 3.013039 3.186575 0.000000 6 H 2.575782 2.274732 1.096446 2.203953 2.692339 7 C 3.540943 3.355821 1.475073 2.515177 4.179453 8 C 2.543374 1.486903 2.603572 2.905955 2.168885 9 O 4.396062 3.859915 2.423581 3.587036 4.543483 10 O 3.058568 2.443300 3.162420 3.195478 3.264027 11 O 4.117742 4.334708 2.315809 2.795415 5.258266 12 O 3.645261 2.320316 3.313169 4.010150 2.443074 13 C 4.907063 3.680506 4.290739 5.063704 3.892104 14 H 5.125912 4.033025 4.045986 4.977553 4.409839 15 H 5.139952 4.028195 4.822050 5.356638 4.338904 16 H 5.647291 4.317725 5.061392 5.917403 4.270031 17 C 5.499587 5.604838 3.672736 4.204582 6.523768 18 H 5.993559 6.311892 4.306432 4.616354 7.255905 19 H 5.674609 5.699846 4.060711 4.486416 6.665705 20 H 6.048919 5.968295 4.000857 4.817354 6.776635 21 H 1.078326 2.208663 3.222629 2.243164 2.636502 22 H 2.252304 3.250150 2.214196 1.080166 4.225777 6 7 8 9 10 6 H 0.000000 7 C 2.156770 0.000000 8 C 2.932756 3.115494 0.000000 9 O 2.789071 1.209453 3.257348 0.000000 10 O 3.796657 3.349731 1.210555 3.489091 0.000000 11 O 3.146265 1.373853 4.187491 2.266335 4.156208 12 O 3.270756 3.610407 1.378781 3.332743 2.267182 13 C 4.380050 4.111227 2.409079 3.461344 2.693876 14 H 4.210391 3.511763 2.784334 2.645796 2.948132 15 H 5.090430 4.645500 2.613271 4.100536 2.458937 16 H 4.947935 4.945511 3.248478 4.211792 3.703838 17 C 4.423443 2.402894 5.191338 2.686736 4.977645 18 H 5.072091 3.245321 6.048324 3.718812 5.804770 19 H 4.912291 2.773754 5.039703 2.853944 4.597228 20 H 4.530538 2.618822 5.523522 2.523264 5.459678 21 H 3.461299 4.577725 3.432194 5.468698 3.887566 22 H 3.125268 2.899945 3.731585 4.050154 3.724895 11 12 13 14 15 11 O 0.000000 12 O 4.887723 0.000000 13 C 5.320041 1.455117 0.000000 14 H 4.663137 2.071421 1.098175 0.000000 15 H 5.711225 2.105979 1.094624 1.809380 0.000000 16 H 6.219906 2.003995 1.093962 1.817742 1.817151 17 C 1.450937 5.743230 5.842734 4.995718 6.179155 18 H 2.000553 6.710363 6.891923 6.074974 7.195749 19 H 2.078815 5.617728 5.521110 4.679382 5.688807 20 H 2.099266 5.827211 5.825487 4.876083 6.301682 21 H 5.036869 4.498962 5.802309 6.120487 5.966187 22 H 2.649961 4.916760 5.830380 5.651008 6.016419 16 17 18 19 20 16 H 0.000000 17 C 6.730028 0.000000 18 H 7.795592 1.094819 0.000000 19 H 6.466775 1.094780 1.815475 0.000000 20 H 6.590923 1.095231 1.816126 1.802407 0.000000 21 H 6.486528 6.433923 6.829612 6.621285 7.031978 22 H 6.760022 3.953324 4.145130 4.220424 4.747532 21 22 21 H 0.000000 22 H 2.812492 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2963466 0.7541247 0.5515444 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.4266258379 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= -0.000411 -0.000097 0.000251 Rot= 1.000000 0.000006 -0.000039 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.155158418818 A.U. after 14 cycles NFock= 13 Conv=0.46D-08 -V/T= 0.9961 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.41D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.28D-03 Max=2.90D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=6.55D-04 Max=8.67D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.67D-04 Max=2.93D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.77D-05 Max=5.06D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=7.38D-06 Max=7.34D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.45D-06 Max=1.12D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 59 RMS=3.54D-07 Max=5.44D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 34 RMS=7.01D-08 Max=1.13D-06 NDo= 69 LinEq1: Iter= 9 NonCon= 4 RMS=1.44D-08 Max=1.84D-07 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=2.22D-09 Max=1.75D-08 NDo= 69 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 -0.004971522 -0.002173015 -0.007171775 2 6 -0.017840175 0.009486107 0.009329765 3 6 0.012637066 0.001408296 0.000104604 4 6 0.001247108 -0.008395335 -0.000497360 5 1 -0.002732780 0.001018749 0.002309538 6 1 -0.001874079 -0.001346758 0.001195864 7 6 0.005424215 -0.000268006 -0.001850166 8 6 0.000216019 0.000803326 -0.001906097 9 8 0.000297071 0.000756623 0.000047616 10 8 0.000840886 0.000720213 -0.002119871 11 8 0.003799924 -0.001263079 0.001193541 12 8 0.000770808 0.000491153 -0.000801071 13 6 0.000224987 0.000305656 -0.000051427 14 1 0.000011276 0.000003860 0.000007864 15 1 0.000014284 0.000061543 -0.000006106 16 1 0.000011894 0.000036751 -0.000004724 17 6 0.001566526 -0.000767050 0.000888679 18 1 0.000179757 -0.000158101 0.000096978 19 1 0.000093712 -0.000071657 0.000056762 20 1 0.000106454 -0.000068349 0.000066698 21 1 0.000814232 0.000450082 -0.002110419 22 1 -0.000837666 -0.001031010 0.001221107 ------------------------------------------------------------------- Cartesian Forces: Max 0.017840175 RMS 0.003704973 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 = 0.000001903 at pt 19 Maximum DWI gradient std dev = 0.005093351 at pt 24 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17345 NET REACTION COORDINATE UP TO THIS POINT = 0.69384 # 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 -0.823178 2.464606 0.062909 2 6 0 -1.579375 1.374088 -0.364001 3 6 0 0.576501 0.941032 -0.753052 4 6 0 0.519447 2.015223 0.129873 5 1 0 -2.399417 1.504637 -1.077131 6 1 0 0.161022 0.960305 -1.767996 7 6 0 1.365938 -0.270550 -0.473047 8 6 0 -1.622943 0.070740 0.352589 9 8 0 1.078948 -1.427338 -0.679062 10 8 0 -1.341535 -0.183080 1.502639 11 8 0 2.558350 0.107412 0.092719 12 8 0 -2.199308 -0.862087 -0.482441 13 6 0 -2.218166 -2.236387 -0.004048 14 1 0 -1.203887 -2.641786 -0.117483 15 1 0 -2.546016 -2.275989 1.039558 16 1 0 -2.930513 -2.717377 -0.680775 17 6 0 3.465083 -0.960826 0.466727 18 1 0 4.398682 -0.425423 0.667602 19 1 0 3.074598 -1.455134 1.362140 20 1 0 3.570214 -1.675397 -0.356671 21 1 0 -1.185189 3.475578 0.167616 22 1 0 1.300511 2.327789 0.807920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394029 0.000000 3 C 2.223998 2.233092 0.000000 4 C 1.417416 2.249449 1.391652 0.000000 5 H 2.169276 1.094561 3.046106 3.199581 0.000000 6 H 2.565889 2.274072 1.096862 2.200733 2.707294 7 C 3.544087 3.375144 1.472938 2.510940 4.206436 8 C 2.540499 1.487991 2.611016 2.901801 2.168657 9 O 4.394978 3.874782 2.422211 3.580313 4.566613 10 O 3.058065 2.442476 3.167118 3.190655 3.259251 11 O 4.122134 4.351303 2.310407 2.792535 5.282068 12 O 3.641158 2.323537 3.321082 4.005680 2.448486 13 C 4.904061 3.684176 4.297344 5.058522 3.896103 14 H 5.123741 4.040917 4.050965 4.971801 4.420752 15 H 5.137632 4.028330 4.828332 5.351551 4.335320 16 H 5.643304 4.320418 5.068366 5.912434 4.273707 17 C 5.503257 5.620364 3.667265 4.200847 6.546325 18 H 5.998812 6.327687 4.300526 4.614583 7.278968 19 H 5.678470 5.713452 4.056617 4.482261 6.683946 20 H 6.051245 5.984788 3.995640 4.812960 6.802072 21 H 1.078925 2.203238 3.221041 2.244960 2.628374 22 H 2.254732 3.252183 2.209959 1.080513 4.233257 6 7 8 9 10 6 H 0.000000 7 C 2.154929 0.000000 8 C 2.910454 3.119546 0.000000 9 O 2.780145 1.209530 3.257108 0.000000 10 O 3.776515 3.352820 1.210880 3.488084 0.000000 11 O 3.152280 1.372878 4.189522 2.267098 4.157087 12 O 3.247295 3.613999 1.378274 3.332436 2.266576 13 C 4.357854 4.114642 2.409215 3.461382 2.693447 14 H 4.190732 3.514710 2.784668 2.646051 2.947707 15 H 5.067940 4.648995 2.613643 4.100515 2.458757 16 H 4.925951 4.948698 3.248258 4.211886 3.703351 17 C 4.427364 2.401263 5.192799 2.687770 4.978110 18 H 5.080369 3.243856 6.050238 3.719943 5.805697 19 H 4.911316 2.773206 5.041267 2.854802 4.597836 20 H 4.534463 2.616481 5.524575 2.524258 5.459792 21 H 3.447532 4.577355 3.437843 5.466421 3.897757 22 H 3.131101 2.897675 3.721314 4.044896 3.710459 11 12 13 14 15 11 O 0.000000 12 O 4.889381 0.000000 13 C 5.321454 1.455306 0.000000 14 H 4.664408 2.071567 1.098171 0.000000 15 H 5.712413 2.106136 1.094608 1.809382 0.000000 16 H 6.221363 2.004021 1.093960 1.817760 1.817197 17 C 1.450234 5.744214 5.843630 4.996620 6.179895 18 H 2.000306 6.711688 6.892996 6.075969 7.196651 19 H 2.078339 5.618565 5.521791 4.680049 5.689391 20 H 2.098625 5.827922 5.826183 4.876798 6.302257 21 H 5.036292 4.501816 5.807155 6.124033 5.974333 22 H 2.650235 4.908062 5.819973 5.641370 6.003682 16 17 18 19 20 16 H 0.000000 17 C 6.730965 0.000000 18 H 7.796684 1.094812 0.000000 19 H 6.467466 1.094799 1.815458 0.000000 20 H 6.591679 1.095285 1.816020 1.802349 0.000000 21 H 6.489886 6.433986 6.829892 6.624545 7.030027 22 H 6.750665 3.951806 4.147111 4.214861 4.746928 21 22 21 H 0.000000 22 H 2.811782 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2975920 0.7529707 0.5509382 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.3728943052 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= -0.000397 -0.000095 0.000259 Rot= 1.000000 0.000005 -0.000038 0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.157042354569 A.U. after 14 cycles NFock= 13 Conv=0.38D-08 -V/T= 0.9960 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.55D-02 Max=1.40D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.27D-03 Max=2.91D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=6.50D-04 Max=8.41D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.63D-04 Max=2.77D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.69D-05 Max=4.77D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=7.41D-06 Max=7.55D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.47D-06 Max=1.09D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 59 RMS=3.36D-07 Max=4.98D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 32 RMS=6.48D-08 Max=1.07D-06 NDo= 69 LinEq1: Iter= 9 NonCon= 4 RMS=1.35D-08 Max=1.74D-07 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=2.11D-09 Max=1.68D-08 NDo= 69 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 -0.005531602 -0.002359050 -0.008403588 2 6 -0.020601748 0.010750216 0.011001035 3 6 0.014076598 0.001400208 -0.000091314 4 6 0.001189384 -0.009478010 -0.000431781 5 1 -0.003174831 0.001195220 0.002756781 6 1 -0.001989776 -0.001505810 0.001341236 7 6 0.006424450 -0.000360384 -0.002182647 8 6 -0.000170219 0.001037390 -0.002092789 9 8 0.000427211 0.000886507 0.000032575 10 8 0.001062731 0.000847971 -0.002572422 11 8 0.004621344 -0.001515765 0.001424684 12 8 0.000929091 0.000608609 -0.001005203 13 6 0.000296445 0.000377289 -0.000076645 14 1 0.000015599 0.000005347 0.000009165 15 1 0.000018917 0.000076379 -0.000008474 16 1 0.000015917 0.000045475 -0.000006936 17 6 0.001943117 -0.000982469 0.001097249 18 1 0.000219495 -0.000191901 0.000119917 19 1 0.000115999 -0.000088623 0.000071346 20 1 0.000135456 -0.000087751 0.000083935 21 1 0.000958128 0.000501211 -0.002446021 22 1 -0.000981708 -0.001162059 0.001379897 ------------------------------------------------------------------- Cartesian Forces: Max 0.020601748 RMS 0.004251965 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 = 0.000001867 at pt 19 Maximum DWI gradient std dev = 0.004066331 at pt 24 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17345 NET REACTION COORDINATE UP TO THIS POINT = 0.86729 # 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 -0.826777 2.463058 0.057293 2 6 0 -1.593012 1.381164 -0.356614 3 6 0 0.585682 0.941897 -0.753109 4 6 0 0.520141 2.008983 0.129601 5 1 0 -2.424827 1.514198 -1.055289 6 1 0 0.145663 0.948667 -1.758317 7 6 0 1.370251 -0.270801 -0.474504 8 6 0 -1.623200 0.071459 0.351243 9 8 0 1.079186 -1.426899 -0.679052 10 8 0 -1.340981 -0.182657 1.501333 11 8 0 2.560711 0.106643 0.093439 12 8 0 -2.198837 -0.861774 -0.482964 13 6 0 -2.217956 -2.236126 -0.004105 14 1 0 -1.203752 -2.641735 -0.117411 15 1 0 -2.545854 -2.275364 1.039483 16 1 0 -2.930376 -2.717005 -0.680835 17 6 0 3.466422 -0.961514 0.467481 18 1 0 4.400467 -0.426981 0.668584 19 1 0 3.075548 -1.455859 1.362728 20 1 0 3.571339 -1.676129 -0.355977 21 1 0 -1.177711 3.479857 0.148328 22 1 0 1.292892 2.318794 0.818838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388859 0.000000 3 C 2.228391 2.257625 0.000000 4 C 1.423237 2.257427 1.386414 0.000000 5 H 2.166089 1.094423 3.079287 3.212728 0.000000 6 H 2.556456 2.274822 1.097317 2.197439 2.724242 7 C 3.547355 3.394674 1.470988 2.506999 4.233929 8 C 2.537802 1.489060 2.618476 2.897764 2.168510 9 O 4.393936 3.889708 2.420791 3.573757 4.590176 10 O 3.057689 2.441521 3.171618 3.185704 3.254283 11 O 4.126630 4.368107 2.305435 2.790005 5.306258 12 O 3.637160 2.326749 3.328627 4.001166 2.454357 13 C 4.901171 3.687764 4.303629 5.053316 3.900347 14 H 5.121674 4.048760 4.055688 4.966085 4.431977 15 H 5.135423 4.028299 4.834323 5.346386 4.331685 16 H 5.639416 4.323037 5.074983 5.907439 4.277718 17 C 5.507042 5.636057 3.662168 4.197449 6.569231 18 H 6.004172 6.343674 4.295069 4.613171 7.302366 19 H 5.682448 5.727154 4.052831 4.478374 6.702401 20 H 6.053684 6.001463 3.990730 4.808913 6.827974 21 H 1.079500 2.198170 3.219221 2.246447 2.620650 22 H 2.256936 3.254117 2.206130 1.080821 4.240420 6 7 8 9 10 6 H 0.000000 7 C 2.152880 0.000000 8 C 2.889397 3.124059 0.000000 9 O 2.771207 1.209596 3.257219 0.000000 10 O 3.757037 3.355962 1.211169 3.487037 0.000000 11 O 3.157603 1.371939 4.191993 2.267908 4.158012 12 O 3.225043 3.617694 1.377746 3.332155 2.265955 13 C 4.336688 4.118131 2.409348 3.461437 2.692985 14 H 4.171867 3.517717 2.785139 2.646331 2.947242 15 H 5.046417 4.652559 2.613914 4.100509 2.458546 16 H 4.905113 4.951957 3.247988 4.212002 3.702831 17 C 4.430621 2.399657 5.194689 2.688869 4.978613 18 H 5.087790 3.242414 6.052578 3.721138 5.806667 19 H 4.909877 2.772692 5.043216 2.855725 4.598476 20 H 4.537771 2.614151 5.526071 2.525336 5.459940 21 H 3.434172 4.576840 3.443371 5.463918 3.907849 22 H 3.136098 2.895638 3.711165 4.039747 3.695990 11 12 13 14 15 11 O 0.000000 12 O 4.891152 0.000000 13 C 5.322944 1.455512 0.000000 14 H 4.665749 2.071735 1.098166 0.000000 15 H 5.713665 2.106300 1.094593 1.809384 0.000000 16 H 6.222903 2.004042 1.093960 1.817785 1.817250 17 C 1.449544 5.745299 5.844586 4.997576 6.180684 18 H 2.000062 6.713115 6.894130 6.077021 7.197601 19 H 2.077875 5.619489 5.522521 4.680760 5.690012 20 H 2.098003 5.828742 5.826950 4.877581 6.302892 21 H 5.035612 4.504551 5.811867 6.127412 5.982352 22 H 2.650883 4.899272 5.809525 5.631752 5.990905 16 17 18 19 20 16 H 0.000000 17 C 6.731968 0.000000 18 H 7.797845 1.094809 0.000000 19 H 6.468211 1.094818 1.815444 0.000000 20 H 6.592515 1.095338 1.815915 1.802297 0.000000 21 H 6.493107 6.433941 6.830089 6.627690 7.027943 22 H 6.741237 3.950709 4.149563 4.209713 4.746674 21 22 21 H 0.000000 22 H 2.810966 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2988126 0.7517698 0.5503046 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.3134167161 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= -0.000381 -0.000091 0.000266 Rot= 1.000000 0.000004 -0.000038 0.000003 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.159146273321 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 0.9960 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.55D-02 Max=1.37D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.26D-03 Max=2.90D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=6.44D-04 Max=8.16D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.59D-04 Max=2.62D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.61D-05 Max=4.50D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=7.40D-06 Max=7.51D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.51D-06 Max=1.10D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 59 RMS=3.16D-07 Max=4.47D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 31 RMS=6.10D-08 Max=9.81D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 3 RMS=1.21D-08 Max=1.62D-07 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=1.95D-09 Max=1.63D-08 NDo= 69 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 -0.005796755 -0.002413664 -0.009369991 2 6 -0.022642522 0.011571325 0.012345967 3 6 0.014811819 0.001242836 -0.000352010 4 6 0.000953544 -0.010138104 -0.000317778 5 1 -0.003499984 0.001334805 0.003132744 6 1 -0.001972246 -0.001584876 0.001418345 7 6 0.007246185 -0.000456810 -0.002445914 8 6 -0.000702782 0.001291947 -0.002154946 9 8 0.000589875 0.000980707 0.000005556 10 8 0.001288519 0.000943156 -0.002965365 11 8 0.005373888 -0.001739012 0.001619793 12 8 0.001064849 0.000724133 -0.001210123 13 6 0.000375055 0.000450569 -0.000107334 14 1 0.000020748 0.000007737 0.000010209 15 1 0.000024246 0.000090975 -0.000011185 16 1 0.000020599 0.000053864 -0.000009395 17 6 0.002310098 -0.001205739 0.001297407 18 1 0.000256491 -0.000222847 0.000142107 19 1 0.000137340 -0.000104832 0.000085839 20 1 0.000165117 -0.000108045 0.000101319 21 1 0.001072434 0.000522544 -0.002688489 22 1 -0.001096517 -0.001240670 0.001473243 ------------------------------------------------------------------- Cartesian Forces: Max 0.022642522 RMS 0.004641334 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 = 0.000001719 at pt 67 Maximum DWI gradient std dev = 0.003402305 at pt 24 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17345 NET REACTION COORDINATE UP TO THIS POINT = 1.04074 # 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 -0.830222 2.461614 0.051554 2 6 0 -1.606751 1.388141 -0.349014 3 6 0 0.594503 0.942576 -0.753337 4 6 0 0.520607 2.002875 0.129422 5 1 0 -2.450469 1.523987 -1.032507 6 1 0 0.131864 0.937485 -1.748860 7 6 0 1.374711 -0.271092 -0.476000 8 6 0 -1.623788 0.072286 0.349983 9 8 0 1.079488 -1.426455 -0.679058 10 8 0 -1.340363 -0.182226 1.499954 11 8 0 2.563232 0.105832 0.094189 12 8 0 -2.198343 -0.861430 -0.483542 13 6 0 -2.217711 -2.235838 -0.004179 14 1 0 -1.203586 -2.641666 -0.117338 15 1 0 -2.545663 -2.274678 1.039392 16 1 0 -2.930212 -2.716600 -0.680909 17 6 0 3.467885 -0.962289 0.468300 18 1 0 4.402383 -0.428642 0.669654 19 1 0 3.076581 -1.456647 1.363378 20 1 0 3.572599 -1.676957 -0.355206 21 1 0 -1.170019 3.483897 0.128914 22 1 0 1.285051 2.309998 0.829473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384123 0.000000 3 C 2.232749 2.282000 0.000000 4 C 1.428722 2.265492 1.381651 0.000000 5 H 2.163222 1.094293 3.112528 3.225943 0.000000 6 H 2.547562 2.277156 1.097783 2.194112 2.743281 7 C 3.550736 3.414424 1.469228 2.503389 4.261926 8 C 2.535290 1.490087 2.625935 2.893830 2.168436 9 O 4.392934 3.904710 2.419305 3.567394 4.614177 10 O 3.057449 2.440430 3.175879 3.180603 3.249131 11 O 4.131230 4.385146 2.300942 2.787890 5.330836 12 O 3.633278 2.329946 3.335748 3.996582 2.460721 13 C 4.898396 3.691260 4.309536 5.048062 3.904858 14 H 5.119706 4.056545 4.060099 4.960393 4.443525 15 H 5.133325 4.028085 4.839964 5.341117 4.328012 16 H 5.635633 4.325575 5.081184 5.902392 4.282097 17 C 5.510945 5.651942 3.657490 4.194459 6.592489 18 H 6.009641 6.359880 4.290115 4.612191 7.326096 19 H 5.686542 5.740967 4.049378 4.474812 6.721066 20 H 6.056242 6.018349 3.986166 4.805277 6.854351 21 H 1.080051 2.193478 3.217176 2.247586 2.613369 22 H 2.258877 3.255944 2.202723 1.081096 4.247221 6 7 8 9 10 6 H 0.000000 7 C 2.150698 0.000000 8 C 2.869848 3.129082 0.000000 9 O 2.762369 1.209650 3.257737 0.000000 10 O 3.738449 3.359154 1.211420 3.485955 0.000000 11 O 3.162283 1.371047 4.194961 2.268769 4.158992 12 O 3.204214 3.621501 1.377209 3.331915 2.265327 13 C 4.316757 4.121691 2.409484 3.461515 2.692485 14 H 4.153987 3.520777 2.785766 2.646638 2.946725 15 H 5.026082 4.656190 2.614074 4.100521 2.458297 16 H 4.885607 4.955285 3.247671 4.212145 3.702274 17 C 4.433281 2.398090 5.197065 2.690041 4.979163 18 H 5.094394 3.241009 6.055398 3.722403 5.807689 19 H 4.908081 2.772222 5.045599 2.856718 4.599152 20 H 4.540511 2.611850 5.528072 2.526506 5.460132 21 H 3.421279 4.576190 3.448749 5.461196 3.917809 22 H 3.140292 2.893843 3.701163 4.034725 3.681511 11 12 13 14 15 11 O 0.000000 12 O 4.893053 0.000000 13 C 5.324520 1.455734 0.000000 14 H 4.667163 2.071928 1.098158 0.000000 15 H 5.714985 2.106474 1.094578 1.809386 0.000000 16 H 6.224534 2.004056 1.093962 1.817818 1.817308 17 C 1.448875 5.746505 5.845611 4.998592 6.181527 18 H 1.999824 6.714667 6.895336 6.078134 7.198604 19 H 2.077429 5.620518 5.523304 4.681519 5.690674 20 H 2.097406 5.829694 5.827801 4.878441 6.303595 21 H 5.034849 4.507153 5.816420 6.130603 5.990205 22 H 2.651932 4.890399 5.799047 5.622165 5.978101 16 17 18 19 20 16 H 0.000000 17 C 6.733048 0.000000 18 H 7.799084 1.094810 0.000000 19 H 6.469014 1.094839 1.815433 0.000000 20 H 6.593443 1.095389 1.815811 1.802249 0.000000 21 H 6.496172 6.433810 6.830229 6.630723 7.025754 22 H 6.731744 3.950073 4.152523 4.205027 4.746805 21 22 21 H 0.000000 22 H 2.810016 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3000047 0.7505173 0.5496418 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.2473898333 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= -0.000363 -0.000086 0.000271 Rot= 1.000000 0.000003 -0.000037 0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.161399050328 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 0.9959 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.55D-02 Max=1.33D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.25D-03 Max=2.86D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=6.38D-04 Max=7.90D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.54D-04 Max=2.48D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.51D-05 Max=4.37D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=7.34D-06 Max=7.25D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.52D-06 Max=1.08D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 57 RMS=3.07D-07 Max=3.94D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 31 RMS=5.68D-08 Max=8.82D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 3 RMS=1.09D-08 Max=1.47D-07 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=1.78D-09 Max=1.59D-08 NDo= 69 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 -0.005823138 -0.002372305 -0.010087957 2 6 -0.024018249 0.012019705 0.013383337 3 6 0.014947962 0.000970850 -0.000639408 4 6 0.000566800 -0.010442743 -0.000190400 5 1 -0.003714417 0.001439834 0.003435249 6 1 -0.001852007 -0.001593276 0.001427637 7 6 0.007888716 -0.000550101 -0.002638361 8 6 -0.001343554 0.001561261 -0.002106936 9 8 0.000786950 0.001039628 -0.000032310 10 8 0.001512818 0.001004956 -0.003290575 11 8 0.006051321 -0.001934024 0.001776135 12 8 0.001174077 0.000839344 -0.001413116 13 6 0.000459765 0.000527244 -0.000143174 14 1 0.000026801 0.000011560 0.000010894 15 1 0.000030329 0.000105119 -0.000014247 16 1 0.000026061 0.000061735 -0.000012002 17 6 0.002664136 -0.001433522 0.001487622 18 1 0.000290492 -0.000250839 0.000163416 19 1 0.000157462 -0.000120082 0.000100038 20 1 0.000195001 -0.000128953 0.000118702 21 1 0.001155577 0.000518959 -0.002843978 22 1 -0.001182904 -0.001274351 0.001509434 ------------------------------------------------------------------- Cartesian Forces: Max 0.024018249 RMS 0.004893446 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 = 0.000001528 at pt 67 Maximum DWI gradient std dev = 0.002943915 at pt 71 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17345 NET REACTION COORDINATE UP TO THIS POINT = 1.21419 # 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 -0.833500 2.460270 0.045689 2 6 0 -1.620583 1.395018 -0.341191 3 6 0 0.602925 0.943050 -0.753728 4 6 0 0.520804 1.996910 0.129322 5 1 0 -2.476272 1.534015 -1.008784 6 1 0 0.119692 0.926861 -1.739807 7 6 0 1.379318 -0.271423 -0.477529 8 6 0 -1.624739 0.073237 0.348825 9 8 0 1.079870 -1.426010 -0.679081 10 8 0 -1.339675 -0.181792 1.498503 11 8 0 2.565931 0.104974 0.094968 12 8 0 -2.197827 -0.861050 -0.484184 13 6 0 -2.217427 -2.235516 -0.004271 14 1 0 -1.203383 -2.641568 -0.117264 15 1 0 -2.545436 -2.273925 1.039284 16 1 0 -2.930014 -2.716159 -0.680998 17 6 0 3.469490 -0.963165 0.469194 18 1 0 4.404446 -0.430420 0.670825 19 1 0 3.077706 -1.457504 1.364098 20 1 0 3.574013 -1.677897 -0.354347 21 1 0 -1.162149 3.487681 0.109440 22 1 0 1.276994 2.301429 0.839778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379833 0.000000 3 C 2.237038 2.306176 0.000000 4 C 1.433818 2.273586 1.377367 0.000000 5 H 2.160685 1.094168 3.145750 3.239138 0.000000 6 H 2.539274 2.281195 1.098238 2.190784 2.764427 7 C 3.554218 3.434388 1.467657 2.500130 4.290386 8 C 2.532959 1.491055 2.633379 2.889992 2.168428 9 O 4.391976 3.919798 2.417746 3.561243 4.638598 10 O 3.057348 2.439203 3.179860 3.175339 3.243814 11 O 4.135938 4.402425 2.296966 2.786242 5.355766 12 O 3.629507 2.333131 3.342401 3.991901 2.467605 13 C 4.895728 3.694660 4.315015 5.042735 3.909656 14 H 5.117824 4.064262 4.064150 4.954704 4.455395 15 H 5.131331 4.027680 4.845203 5.335718 4.324323 16 H 5.631951 4.328032 5.086921 5.897269 4.286876 17 C 5.514978 5.668032 3.653271 4.191933 6.616071 18 H 6.015227 6.376313 4.285713 4.611706 7.350127 19 H 5.690755 5.754895 4.046282 4.471622 6.739913 20 H 6.058929 6.035463 3.981989 4.802106 6.881178 21 H 1.080577 2.189170 3.214917 2.248360 2.606560 22 H 2.260530 3.257641 2.199733 1.081344 4.253600 6 7 8 9 10 6 H 0.000000 7 C 2.148462 0.000000 8 C 2.852034 3.134647 0.000000 9 O 2.753740 1.209696 3.258718 0.000000 10 O 3.720955 3.362389 1.211636 3.484846 0.000000 11 O 3.166384 1.370211 4.198472 2.269679 4.160036 12 O 3.184981 3.625420 1.376672 3.331735 2.264700 13 C 4.298236 4.125313 2.409625 3.461623 2.691943 14 H 4.137252 3.523879 2.786565 2.646972 2.946146 15 H 5.007123 4.659875 2.614113 4.100559 2.458000 16 H 4.867584 4.958678 3.247308 4.212322 3.701678 17 C 4.435429 2.396582 5.199979 2.691290 4.979767 18 H 5.100242 3.239659 6.058748 3.723742 5.808768 19 H 4.906045 2.771805 5.048460 2.857783 4.599866 20 H 4.542752 2.609603 5.530637 2.527776 5.460377 21 H 3.408904 4.575418 3.453943 5.458276 3.927600 22 H 3.143731 2.892288 3.691332 4.029837 3.667051 11 12 13 14 15 11 O 0.000000 12 O 4.895101 0.000000 13 C 5.326185 1.455973 0.000000 14 H 4.668646 2.072147 1.098149 0.000000 15 H 5.716377 2.106656 1.094565 1.809384 0.000000 16 H 6.226261 2.004062 1.093965 1.817860 1.817372 17 C 1.448235 5.747855 5.846714 4.999670 6.182428 18 H 1.999598 6.716360 6.896617 6.079309 7.199662 19 H 2.077003 5.621669 5.524144 4.682325 5.691377 20 H 2.096841 5.830800 5.828745 4.879383 6.304373 21 H 5.034034 4.509599 5.820784 6.133578 5.997849 22 H 2.653396 4.881447 5.788546 5.612612 5.965286 16 17 18 19 20 16 H 0.000000 17 C 6.734209 0.000000 18 H 7.800406 1.094813 0.000000 19 H 6.469879 1.094861 1.815425 0.000000 20 H 6.594472 1.095439 1.815708 1.802207 0.000000 21 H 6.499059 6.433625 6.830347 6.633656 7.023498 22 H 6.722192 3.949929 4.156019 4.200839 4.747342 21 22 21 H 0.000000 22 H 2.808916 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3011663 0.7492100 0.5489488 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.1742479615 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= -0.000343 -0.000080 0.000275 Rot= 1.000000 0.000002 -0.000036 0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.163740098058 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9959 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.55D-02 Max=1.28D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.24D-03 Max=2.82D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=6.33D-04 Max=7.66D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.50D-04 Max=2.35D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.40D-05 Max=4.48D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=7.29D-06 Max=6.85D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.52D-06 Max=1.03D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 56 RMS=2.96D-07 Max=3.45D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 30 RMS=5.26D-08 Max=7.83D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 2 RMS=9.91D-09 Max=1.31D-07 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=1.59D-09 Max=1.54D-08 NDo= 69 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 -0.005681616 -0.002270209 -0.010582975 2 6 -0.024804848 0.012175099 0.014143943 3 6 0.014611154 0.000624392 -0.000920944 4 6 0.000069509 -0.010471338 -0.000082274 5 1 -0.003828724 0.001513865 0.003665799 6 1 -0.001661781 -0.001544875 0.001376797 7 6 0.008358483 -0.000633358 -0.002761229 8 6 -0.002051748 0.001836720 -0.001967742 9 8 0.001018495 0.001065895 -0.000079351 10 8 0.001728795 0.001034684 -0.003544281 11 8 0.006648773 -0.002103021 0.001891995 12 8 0.001253830 0.000956803 -0.001610129 13 6 0.000549160 0.000608795 -0.000183795 14 1 0.000033796 0.000017316 0.000011087 15 1 0.000037164 0.000118564 -0.000017628 16 1 0.000032399 0.000068897 -0.000014684 17 6 0.003000998 -0.001661545 0.001666180 18 1 0.000321254 -0.000275781 0.000183683 19 1 0.000176094 -0.000134172 0.000113724 20 1 0.000224586 -0.000150110 0.000135880 21 1 0.001207674 0.000495924 -0.002923033 22 1 -0.001243445 -0.001272547 0.001498976 ------------------------------------------------------------------- Cartesian Forces: Max 0.024804848 RMS 0.005032545 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 = 0.000001299 at pt 45 Maximum DWI gradient std dev = 0.002642314 at pt 71 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17345 NET REACTION COORDINATE UP TO THIS POINT = 1.38764 # 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 -0.836611 2.459019 0.039700 2 6 0 -1.634483 1.401802 -0.333141 3 6 0 0.610914 0.943309 -0.754272 4 6 0 0.520698 1.991088 0.129274 5 1 0 -2.502138 1.544282 -0.984149 6 1 0 0.109171 0.916874 -1.731320 7 6 0 1.384067 -0.271791 -0.479084 8 6 0 -1.626080 0.074326 0.347784 9 8 0 1.080349 -1.425567 -0.679126 10 8 0 -1.338910 -0.181359 1.496984 11 8 0 2.568819 0.104064 0.095776 12 8 0 -2.197292 -0.860626 -0.484896 13 6 0 -2.217095 -2.235152 -0.004385 14 1 0 -1.203133 -2.641426 -0.117193 15 1 0 -2.545164 -2.273097 1.039154 16 1 0 -2.929775 -2.715681 -0.681104 17 6 0 3.471250 -0.964153 0.470168 18 1 0 4.406668 -0.432323 0.672107 19 1 0 3.078932 -1.458437 1.364896 20 1 0 3.575598 -1.678961 -0.353390 21 1 0 -1.154150 3.491189 0.089973 22 1 0 1.268730 2.293099 0.849711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375979 0.000000 3 C 2.241226 2.330102 0.000000 4 C 1.438496 2.281643 1.373547 0.000000 5 H 2.158469 1.094046 3.178852 3.252212 0.000000 6 H 2.531645 2.287004 1.098666 2.187487 2.787622 7 C 3.557791 3.454542 1.466276 2.497224 4.319236 8 C 2.530798 1.491953 2.640796 2.886240 2.168477 9 O 4.391066 3.934976 2.416111 3.555313 4.663395 10 O 3.057381 2.437851 3.183527 3.169905 3.238357 11 O 4.140762 4.419936 2.293535 2.785099 5.380991 12 O 3.625837 2.336314 3.348547 3.987097 2.475028 13 C 4.893151 3.697966 4.320021 5.037309 3.914755 14 H 5.116003 4.071902 4.067796 4.948992 4.467569 15 H 5.129424 4.027086 4.849998 5.330166 4.320647 16 H 5.628358 4.330418 5.092155 5.892041 4.292085 17 C 5.519155 5.684326 3.649546 4.189918 6.639928 18 H 6.020945 6.392969 4.281901 4.611762 7.374398 19 H 5.695093 5.768932 4.043559 4.468841 6.758895 20 H 6.061765 6.052806 3.978236 4.799441 6.908402 21 H 1.081079 2.185243 3.212458 2.248769 2.600242 22 H 2.261882 3.259172 2.197138 1.081569 4.259485 6 7 8 9 10 6 H 0.000000 7 C 2.146248 0.000000 8 C 2.836135 3.140780 0.000000 9 O 2.745420 1.209736 3.260212 0.000000 10 O 3.704727 3.365654 1.211817 3.483723 0.000000 11 O 3.169985 1.369440 4.202567 2.270635 4.161153 12 O 3.167468 3.629448 1.376144 3.331639 2.264083 13 C 4.281248 4.128983 2.409774 3.461769 2.691354 14 H 4.121777 3.527001 2.787542 2.647333 2.945493 15 H 4.989683 4.663597 2.614021 4.100627 2.457647 16 H 4.851145 4.962121 3.246901 4.212540 3.701041 17 C 4.437160 2.395156 5.203479 2.692617 4.980437 18 H 5.105416 3.238383 6.062667 3.725152 5.809912 19 H 4.903889 2.771453 5.051833 2.858922 4.600620 20 H 4.544575 2.607438 5.533816 2.529146 5.460686 21 H 3.397085 4.574537 3.458922 5.455180 3.937184 22 H 3.146474 2.890962 3.681686 4.025085 3.652628 11 12 13 14 15 11 O 0.000000 12 O 4.897307 0.000000 13 C 5.327939 1.456230 0.000000 14 H 4.670191 2.072391 1.098136 0.000000 15 H 5.717839 2.106850 1.094552 1.809379 0.000000 16 H 6.228084 2.004061 1.093969 1.817911 1.817441 17 C 1.447632 5.749368 5.847898 5.000809 6.183391 18 H 1.999390 6.718213 6.897976 6.080542 7.200774 19 H 2.076606 5.622957 5.525045 4.683174 5.692120 20 H 2.096314 5.832086 5.829790 4.880410 6.305229 21 H 5.033204 4.511864 5.824924 6.136308 6.005236 22 H 2.655282 4.872419 5.778021 5.603084 5.952464 16 17 18 19 20 16 H 0.000000 17 C 6.735458 0.000000 18 H 7.801814 1.094819 0.000000 19 H 6.470806 1.094882 1.815420 0.000000 20 H 6.595609 1.095485 1.815606 1.802169 0.000000 21 H 6.501742 6.433424 6.830485 6.636505 7.021220 22 H 6.712579 3.950296 4.160063 4.197174 4.748300 21 22 21 H 0.000000 22 H 2.807662 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3022976 0.7478452 0.5482257 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.0936701974 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= -0.000321 -0.000073 0.000277 Rot= 1.000000 0.000001 -0.000036 0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.166120347153 A.U. after 13 cycles NFock= 12 Conv=0.90D-08 -V/T= 0.9958 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.55D-02 Max=1.22D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.23D-03 Max=2.77D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=6.27D-04 Max=7.44D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.46D-04 Max=2.23D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.34D-05 Max=4.49D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=7.21D-06 Max=6.37D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.50D-06 Max=9.80D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 56 RMS=2.84D-07 Max=3.00D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 30 RMS=4.89D-08 Max=6.90D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 2 RMS=8.94D-09 Max=1.14D-07 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=1.43D-09 Max=1.47D-08 NDo= 69 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 -0.005441285 -0.002136489 -0.010882768 2 6 -0.025088078 0.012112564 0.014662540 3 6 0.013928616 0.000240574 -0.001174062 4 6 -0.000495105 -0.010300231 -0.000017804 5 1 -0.003856035 0.001560907 0.003828206 6 1 -0.001431760 -0.001455327 0.001278046 7 6 0.008667298 -0.000701734 -0.002817914 8 6 -0.002787893 0.002108501 -0.001757612 9 8 0.001282943 0.001063757 -0.000133545 10 8 0.001929084 0.001035111 -0.003726564 11 8 0.007163015 -0.002248654 0.001966809 12 8 0.001302204 0.001079607 -0.001796285 13 6 0.000641685 0.000696398 -0.000228798 14 1 0.000041766 0.000025376 0.000010639 15 1 0.000044703 0.000131070 -0.000021295 16 1 0.000039679 0.000075204 -0.000017412 17 6 0.003315861 -0.001884975 0.001831210 18 1 0.000348469 -0.000297574 0.000202701 19 1 0.000192973 -0.000146900 0.000126670 20 1 0.000253301 -0.000171092 0.000152606 21 1 0.001230267 0.000458831 -0.002938197 22 1 -0.001281708 -0.001244922 0.001452827 ------------------------------------------------------------------- Cartesian Forces: Max 0.025088078 RMS 0.005082516 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 = 0.000001071 at pt 45 Maximum DWI gradient std dev = 0.002403427 at pt 71 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17345 NET REACTION COORDINATE UP TO THIS POINT = 1.56108 # 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 -0.839570 2.457851 0.033595 2 6 0 -1.648417 1.408498 -0.324865 3 6 0 0.618447 0.943349 -0.754953 4 6 0 0.520268 1.985406 0.129250 5 1 0 -2.527950 1.554783 -0.958659 6 1 0 0.100282 0.907578 -1.723537 7 6 0 1.388946 -0.272193 -0.480653 8 6 0 -1.627831 0.075563 0.346876 9 8 0 1.080945 -1.425130 -0.679194 10 8 0 -1.338067 -0.180931 1.495403 11 8 0 2.571903 0.103098 0.096605 12 8 0 -2.196744 -0.860148 -0.485682 13 6 0 -2.216712 -2.234738 -0.004526 14 1 0 -1.202827 -2.641222 -0.117126 15 1 0 -2.544841 -2.272191 1.038999 16 1 0 -2.929484 -2.715164 -0.681227 17 6 0 3.473178 -0.965262 0.471231 18 1 0 4.409059 -0.434360 0.673510 19 1 0 3.080262 -1.459449 1.365775 20 1 0 3.577369 -1.680163 -0.352325 21 1 0 -1.146084 3.494406 0.070585 22 1 0 1.260266 2.285015 0.859237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372541 0.000000 3 C 2.245292 2.353723 0.000000 4 C 1.442745 2.289594 1.370159 0.000000 5 H 2.156555 1.093925 3.211722 3.265060 0.000000 6 H 2.524714 2.294592 1.099058 2.184244 2.812742 7 C 3.561442 3.474848 1.465078 2.494661 4.348380 8 C 2.528793 1.492774 2.648178 2.882567 2.168577 9 O 4.390215 3.950243 2.414402 3.549605 4.688508 10 O 3.057540 2.436386 3.186856 3.164301 3.232793 11 O 4.145718 4.437658 2.290669 2.784485 5.406429 12 O 3.622249 2.339504 3.354163 3.982144 2.483002 13 C 4.890640 3.701181 4.324523 5.031756 3.920167 14 H 5.114217 4.079453 4.070996 4.943222 4.480021 15 H 5.127580 4.026310 4.854312 5.324441 4.317019 16 H 5.624838 4.332750 5.096859 5.886682 4.297749 17 C 5.523497 5.700811 3.646343 4.188445 6.663989 18 H 6.026813 6.409828 4.278707 4.612394 7.398835 19 H 5.699563 5.783061 4.041221 4.466497 6.777952 20 H 6.064770 6.070372 3.974940 4.797309 6.935952 21 H 1.081558 2.181681 3.209825 2.248834 2.594424 22 H 2.262934 3.260494 2.194906 1.081779 4.264806 6 7 8 9 10 6 H 0.000000 7 C 2.144126 0.000000 8 C 2.822275 3.147488 0.000000 9 O 2.737495 1.209771 3.262264 0.000000 10 O 3.689888 3.368935 1.211969 3.482603 0.000000 11 O 3.173171 1.368743 4.207275 2.271629 4.162351 12 O 3.151741 3.633578 1.375634 3.331651 2.263484 13 C 4.265865 4.132681 2.409928 3.461963 2.690711 14 H 4.107630 3.530119 2.788699 2.647719 2.944753 15 H 4.973852 4.667335 2.613788 4.100735 2.457230 16 H 4.836337 4.965600 3.246453 4.212806 3.700361 17 C 4.438577 2.393836 5.207598 2.694017 4.981182 18 H 5.110009 3.237201 6.067187 3.726630 5.811126 19 H 4.901729 2.771177 5.055745 2.860130 4.601417 20 H 4.546071 2.605387 5.537650 2.530615 5.461071 21 H 3.385851 4.573567 3.463655 5.451942 3.946526 22 H 3.148590 2.889840 3.672234 4.020461 3.638259 11 12 13 14 15 11 O 0.000000 12 O 4.899683 0.000000 13 C 5.329779 1.456505 0.000000 14 H 4.671783 2.072662 1.098122 0.000000 15 H 5.719368 2.107056 1.094539 1.809367 0.000000 16 H 6.229999 2.004054 1.093974 1.817972 1.817513 17 C 1.447078 5.751064 5.849167 5.002002 6.184414 18 H 1.999205 6.720241 6.899415 6.081825 7.201939 19 H 2.076241 5.624397 5.526005 4.684062 5.692900 20 H 2.095834 5.833574 5.830943 4.881519 6.306166 21 H 5.032403 4.513919 5.828806 6.138761 6.012320 22 H 2.657586 4.863310 5.767463 5.593561 5.939637 16 17 18 19 20 16 H 0.000000 17 C 6.736794 0.000000 18 H 7.803306 1.094827 0.000000 19 H 6.471792 1.094904 1.815417 0.000000 20 H 6.596858 1.095528 1.815508 1.802137 0.000000 21 H 6.504192 6.433253 6.830691 6.639292 7.018976 22 H 6.702898 3.951181 4.164660 4.194041 4.749683 21 22 21 H 0.000000 22 H 2.806265 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3034008 0.7464216 0.5474730 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.0055676352 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= -0.000298 -0.000065 0.000278 Rot= 1.000000 0.000000 -0.000035 0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.168501619184 A.U. after 12 cycles NFock= 11 Conv=0.60D-08 -V/T= 0.9957 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.55D-02 Max=1.19D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.23D-03 Max=2.72D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=6.22D-04 Max=7.23D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.42D-04 Max=2.13D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.29D-05 Max=4.41D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=7.11D-06 Max=5.86D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.48D-06 Max=9.22D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 55 RMS=2.73D-07 Max=2.61D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 29 RMS=4.57D-08 Max=6.06D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=8.09D-09 Max=9.84D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005159757 -0.001991906 -0.011013885 2 6 -0.024955859 0.011894998 0.014972969 3 6 0.013015920 -0.000150928 -0.001386903 4 6 -0.001087661 -0.009994343 -0.000010919 5 1 -0.003810581 0.001584893 0.003927650 6 1 -0.001186918 -0.001339933 0.001145512 7 6 0.008830989 -0.000752524 -0.002813349 8 6 -0.003516522 0.002367079 -0.001496072 9 8 0.001577156 0.001037753 -0.000192771 10 8 0.002106611 0.001009866 -0.003840469 11 8 0.007592614 -0.002373582 0.002001214 12 8 0.001318316 0.001210838 -0.001966372 13 6 0.000735844 0.000790827 -0.000277854 14 1 0.000050680 0.000036024 0.000009410 15 1 0.000052859 0.000142426 -0.000025222 16 1 0.000047931 0.000080599 -0.000020187 17 6 0.003603621 -0.002098842 0.001980771 18 1 0.000371904 -0.000316095 0.000220247 19 1 0.000207851 -0.000158092 0.000138665 20 1 0.000280576 -0.000191460 0.000168608 21 1 0.001226010 0.000412584 -0.002902254 22 1 -0.001301585 -0.001200183 0.001381212 ------------------------------------------------------------------- Cartesian Forces: Max 0.024955859 RMS 0.005064539 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 = 0.000000863 at pt 45 Maximum DWI gradient std dev = 0.002222030 at pt 71 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17345 NET REACTION COORDINATE UP TO THIS POINT = 1.73453 # 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 -0.842400 2.456753 0.027387 2 6 0 -1.662345 1.415115 -0.316367 3 6 0 0.625508 0.943169 -0.755757 4 6 0 0.519498 1.979859 0.129214 5 1 0 -2.553581 1.565506 -0.932396 6 1 0 0.092963 0.898995 -1.716562 7 6 0 1.393939 -0.272623 -0.482222 8 6 0 -1.630005 0.076955 0.346114 9 8 0 1.081679 -1.424702 -0.679289 10 8 0 -1.337144 -0.180513 1.493769 11 8 0 2.575188 0.102072 0.097452 12 8 0 -2.196189 -0.859607 -0.486545 13 6 0 -2.216271 -2.234263 -0.004698 14 1 0 -1.202454 -2.640935 -0.117070 15 1 0 -2.544457 -2.271201 1.038815 16 1 0 -2.929131 -2.714608 -0.681372 17 6 0 3.475282 -0.966502 0.472385 18 1 0 4.411622 -0.436535 0.675042 19 1 0 3.081701 -1.460543 1.366743 20 1 0 3.579337 -1.681512 -0.351142 21 1 0 -1.138024 3.497322 0.051343 22 1 0 1.251609 2.277172 0.868327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369484 0.000000 3 C 2.249224 2.376988 0.000000 4 C 1.446569 2.297372 1.367164 0.000000 5 H 2.154912 1.093805 3.244243 3.277578 0.000000 6 H 2.518506 2.303917 1.099409 2.181074 2.839604 7 C 3.565166 3.495259 1.464055 2.492423 4.377703 8 C 2.526924 1.493519 2.655521 2.878967 2.168724 9 O 4.389438 3.965595 2.412624 3.544116 4.713865 10 O 3.057813 2.434826 3.189833 3.158534 3.227163 11 O 4.150824 4.455560 2.288375 2.784413 5.431989 12 O 3.618717 2.342714 3.359234 3.977019 2.491523 13 C 4.888168 3.704312 4.328496 5.026051 3.925894 14 H 5.112429 4.086901 4.073717 4.937359 4.492710 15 H 5.125772 4.025365 4.858122 5.318525 4.313476 16 H 5.621367 4.335042 5.101013 5.881166 4.303885 17 C 5.528027 5.717468 3.643678 4.187538 6.688174 18 H 6.032853 6.426863 4.276146 4.613623 7.423346 19 H 5.704178 5.797261 4.039272 4.464608 6.797015 20 H 6.067972 6.088148 3.972124 4.795727 6.963740 21 H 1.082012 2.178465 3.207047 2.248585 2.589104 22 H 2.263693 3.261560 2.192992 1.081976 4.269490 6 7 8 9 10 6 H 0.000000 7 C 2.142153 0.000000 8 C 2.810517 3.154771 0.000000 9 O 2.730030 1.209805 3.264913 0.000000 10 O 3.676516 3.372215 1.212093 3.481506 0.000000 11 O 3.176031 1.368126 4.212614 2.272649 4.163640 12 O 3.137808 3.637799 1.375149 3.331801 2.262912 13 C 4.252099 4.136384 2.410084 3.462215 2.690010 14 H 4.094824 3.533199 2.790030 2.648127 2.943912 15 H 4.959660 4.671063 2.613407 4.100890 2.456739 16 H 4.823153 4.969093 3.245964 4.213129 3.699635 17 C 4.439780 2.392642 5.212361 2.695485 4.982012 18 H 5.114119 3.236130 6.072324 3.728164 5.812414 19 H 4.899667 2.770986 5.060213 2.861401 4.602260 20 H 4.547328 2.603482 5.542168 2.532179 5.461545 21 H 3.375222 4.572528 3.468118 5.448599 3.955593 22 H 3.150156 2.888891 3.662972 4.015951 3.623953 11 12 13 14 15 11 O 0.000000 12 O 4.902236 0.000000 13 C 5.331696 1.456798 0.000000 14 H 4.673402 2.072957 1.098105 0.000000 15 H 5.720958 2.107276 1.094527 1.809349 0.000000 16 H 6.231997 2.004044 1.093979 1.818042 1.817588 17 C 1.446580 5.752961 5.850522 5.003239 6.185495 18 H 1.999049 6.722457 6.900930 6.083147 7.203150 19 H 2.075914 5.626004 5.527024 4.684977 5.693712 20 H 2.095405 5.835286 5.832207 4.882706 6.307184 21 H 5.031679 4.515736 5.832394 6.140905 6.019055 22 H 2.660295 4.854109 5.756858 5.584014 5.926794 16 17 18 19 20 16 H 0.000000 17 C 6.738215 0.000000 18 H 7.804879 1.094836 0.000000 19 H 6.472832 1.094924 1.815415 0.000000 20 H 6.598220 1.095566 1.815412 1.802109 0.000000 21 H 6.506383 6.433164 6.831017 6.642046 7.016824 22 H 6.693133 3.952583 4.169801 4.191439 4.751484 21 22 21 H 0.000000 22 H 2.804742 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3044794 0.7449384 0.5466919 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 426.9100561751 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= -0.000275 -0.000058 0.000277 Rot= 1.000000 -0.000001 -0.000034 0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.170855170294 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 0.9957 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.55D-02 Max=1.17D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.22D-03 Max=2.66D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=6.17D-04 Max=7.03D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.38D-04 Max=2.03D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.23D-05 Max=4.28D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=7.00D-06 Max=5.60D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.45D-06 Max=8.63D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 54 RMS=2.63D-07 Max=2.26D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 27 RMS=4.30D-08 Max=5.32D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=7.38D-09 Max=8.54D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004879222 -0.001849288 -0.011000333 2 6 -0.024492781 0.011570884 0.015105794 3 6 0.011970270 -0.000528941 -0.001556544 4 6 -0.001676087 -0.009604277 -0.000065633 5 1 -0.003706641 0.001589404 0.003970128 6 1 -0.000946030 -0.001212196 0.000993098 7 6 0.008868127 -0.000785167 -0.002753677 8 6 -0.004207697 0.002604243 -0.001200513 9 8 0.001896644 0.000991998 -0.000254945 10 8 0.002255170 0.000963046 -0.003891289 11 8 0.007938069 -0.002480177 0.001997102 12 8 0.001302101 0.001353088 -0.002115353 13 6 0.000830289 0.000892469 -0.000330689 14 1 0.000060475 0.000049392 0.000007279 15 1 0.000061515 0.000152468 -0.000029390 16 1 0.000057137 0.000085098 -0.000023071 17 6 0.003859413 -0.002298357 0.002113026 18 1 0.000391347 -0.000331242 0.000236093 19 1 0.000220512 -0.000167597 0.000149510 20 1 0.000305865 -0.000210786 0.000183611 21 1 0.001198329 0.000361369 -0.002827109 22 1 -0.001306805 -0.001145431 0.001292906 ------------------------------------------------------------------- Cartesian Forces: Max 0.024492781 RMS 0.004996170 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 = 0.000000686 at pt 45 Maximum DWI gradient std dev = 0.002094119 at pt 71 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17345 NET REACTION COORDINATE UP TO THIS POINT = 1.90797 # 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 -0.845133 2.455716 0.021093 2 6 0 -1.676227 1.421660 -0.307657 3 6 0 0.632095 0.942773 -0.756671 4 6 0 0.518378 1.974436 0.129131 5 1 0 -2.578903 1.576433 -0.905460 6 1 0 0.087123 0.891117 -1.710461 7 6 0 1.399027 -0.273076 -0.483777 8 6 0 -1.632607 0.078506 0.345513 9 8 0 1.082570 -1.424289 -0.679413 10 8 0 -1.336144 -0.180111 1.492090 11 8 0 2.578675 0.100981 0.098306 12 8 0 -2.195636 -0.858990 -0.487486 13 6 0 -2.215766 -2.233718 -0.004904 14 1 0 -1.202004 -2.640541 -0.117031 15 1 0 -2.544005 -2.270127 1.038598 16 1 0 -2.928705 -2.714012 -0.681540 17 6 0 3.477568 -0.967878 0.473635 18 1 0 4.414359 -0.438847 0.676709 19 1 0 3.083249 -1.461719 1.367801 20 1 0 3.581513 -1.683019 -0.349836 21 1 0 -1.130043 3.499930 0.032308 22 1 0 1.242765 2.269554 0.876961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366772 0.000000 3 C 2.253023 2.399853 0.000000 4 C 1.449988 2.304915 1.364516 0.000000 5 H 2.153508 1.093686 3.276305 3.289671 0.000000 6 H 2.513035 2.314894 1.099717 2.177994 2.867992 7 C 3.568956 3.515726 1.463197 2.490484 4.407088 8 C 2.525171 1.494187 2.662826 2.875432 2.168915 9 O 4.388757 3.981028 2.410784 3.538840 4.739390 10 O 3.058187 2.433191 3.192454 3.152615 3.221513 11 O 4.156103 4.473610 2.286651 2.784889 5.457574 12 O 3.615216 2.345952 3.363759 3.971699 2.500577 13 C 4.885703 3.707364 4.331924 5.020166 3.931936 14 H 5.110604 4.094228 4.075929 4.931361 4.505590 15 H 5.123970 4.024267 4.861412 5.312403 4.310058 16 H 5.617922 4.337312 5.104608 5.875467 4.310502 17 C 5.532769 5.734275 3.641560 4.187207 6.712397 18 H 6.039087 6.444043 4.274221 4.615457 7.447840 19 H 5.708949 5.811509 4.037712 4.463185 6.816014 20 H 6.071400 6.106114 3.969806 4.794703 6.991671 21 H 1.082443 2.175569 3.204164 2.248066 2.584269 22 H 2.264174 3.262324 2.191351 1.082165 4.273475 6 7 8 9 10 6 H 0.000000 7 C 2.140372 0.000000 8 C 2.800864 3.162616 0.000000 9 O 2.723065 1.209839 3.268189 0.000000 10 O 3.664636 3.375478 1.212194 3.480457 0.000000 11 O 3.178645 1.367592 4.218592 2.273681 4.165027 12 O 3.125625 3.642102 1.374696 3.332122 2.262372 13 C 4.239908 4.140068 2.410238 3.462537 2.689243 14 H 4.083317 3.536206 2.791521 2.648551 2.942955 15 H 4.947082 4.674755 2.612870 4.101103 2.456165 16 H 4.811534 4.972579 3.245438 4.213516 3.698861 17 C 4.440862 2.391594 5.217780 2.697007 4.982936 18 H 5.117846 3.235187 6.078087 3.729742 5.813783 19 H 4.897785 2.770887 5.065241 2.862726 4.603151 20 H 4.548432 2.601754 5.547390 2.533827 5.462121 21 H 3.365210 4.571446 3.472291 5.445194 3.964360 22 H 3.151246 2.888078 3.653887 4.011539 3.609711 11 12 13 14 15 11 O 0.000000 12 O 4.904971 0.000000 13 C 5.333680 1.457109 0.000000 14 H 4.675024 2.073274 1.098086 0.000000 15 H 5.722600 2.107510 1.094514 1.809323 0.000000 16 H 6.234066 2.004034 1.093984 1.818121 1.817664 17 C 1.446147 5.755072 5.851958 5.004507 6.186629 18 H 1.998924 6.724872 6.902515 6.084489 7.204399 19 H 2.075630 5.627788 5.528098 4.685908 5.694548 20 H 2.095035 5.837244 5.833583 4.883962 6.308281 21 H 5.031083 4.517285 5.835657 6.142709 6.025401 22 H 2.663394 4.844802 5.746180 5.574402 5.913920 16 17 18 19 20 16 H 0.000000 17 C 6.739715 0.000000 18 H 7.806523 1.094846 0.000000 19 H 6.473919 1.094943 1.815414 0.000000 20 H 6.599690 1.095598 1.815321 1.802087 0.000000 21 H 6.508290 6.433208 6.831516 6.644797 7.014824 22 H 6.683264 3.954489 4.175469 4.189356 4.753694 21 22 21 H 0.000000 22 H 2.803120 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3055384 0.7433956 0.5458842 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 426.8074205399 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= -0.000252 -0.000051 0.000276 Rot= 1.000000 -0.000002 -0.000032 0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.173159957547 A.U. after 13 cycles NFock= 12 Conv=0.43D-08 -V/T= 0.9956 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.55D-02 Max=1.14D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.21D-03 Max=2.60D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=6.12D-04 Max=6.85D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.34D-04 Max=1.94D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.18D-05 Max=4.10D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=6.87D-06 Max=5.38D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.42D-06 Max=8.56D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 53 RMS=2.54D-07 Max=1.97D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 26 RMS=4.09D-08 Max=4.68D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=6.82D-09 Max=7.36D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004626712 -0.001715246 -0.010863582 2 6 -0.023776375 0.011175646 0.015087590 3 6 0.010868255 -0.000880047 -0.001686062 4 6 -0.002236551 -0.009166966 -0.000178042 5 1 -0.003557795 0.001577524 0.003962016 6 1 -0.000721786 -0.001083018 0.000833036 7 6 0.008798609 -0.000800886 -0.002646075 8 6 -0.004837725 0.002813484 -0.000885821 9 8 0.002235860 0.000929775 -0.000318065 10 8 0.002369880 0.000898853 -0.003885552 11 8 0.008201803 -0.002570216 0.001957543 12 8 0.001254257 0.001508113 -0.002238696 13 6 0.000923834 0.001001306 -0.000387110 14 1 0.000071064 0.000065469 0.000004143 15 1 0.000070534 0.000161071 -0.000033790 16 1 0.000067236 0.000088801 -0.000026159 17 6 0.004079027 -0.002479262 0.002226407 18 1 0.000406659 -0.000342959 0.000250029 19 1 0.000230789 -0.000175311 0.000159032 20 1 0.000328677 -0.000228681 0.000197346 21 1 0.001151101 0.000308528 -0.002723172 22 1 -0.001300640 -0.001085978 0.001194984 ------------------------------------------------------------------- Cartesian Forces: Max 0.023776375 RMS 0.004891327 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 = 0.000000540 at pt 45 Maximum DWI gradient std dev = 0.002013239 at pt 71 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17345 NET REACTION COORDINATE UP TO THIS POINT = 2.08142 # 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 -0.847802 2.454728 0.014732 2 6 0 -1.690022 1.428138 -0.298749 3 6 0 0.638212 0.942166 -0.757681 4 6 0 0.516906 1.969127 0.128966 5 1 0 -2.603794 1.587541 -0.877971 6 1 0 0.082645 0.883909 -1.705265 7 6 0 1.404192 -0.273548 -0.485300 8 6 0 -1.635635 0.080217 0.345083 9 8 0 1.083641 -1.423895 -0.679568 10 8 0 -1.335073 -0.179729 1.490378 11 8 0 2.582361 0.099822 0.099161 12 8 0 -2.195095 -0.858284 -0.488502 13 6 0 -2.215193 -2.233091 -0.005151 14 1 0 -1.201463 -2.640014 -0.117017 15 1 0 -2.543475 -2.268966 1.038343 16 1 0 -2.928192 -2.713376 -0.681736 17 6 0 3.480038 -0.969394 0.474981 18 1 0 4.417267 -0.441296 0.678514 19 1 0 3.084904 -1.462976 1.368951 20 1 0 3.583902 -1.684688 -0.348401 21 1 0 -1.122217 3.502230 0.013535 22 1 0 1.233736 2.262143 0.885128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364365 0.000000 3 C 2.256702 2.422284 0.000000 4 C 1.453027 2.312172 1.362170 0.000000 5 H 2.152310 1.093566 3.307806 3.301257 0.000000 6 H 2.508306 2.327407 1.099984 2.175014 2.897666 7 C 3.572814 3.536198 1.462490 2.488813 4.436417 8 C 2.523512 1.494781 2.670098 2.871954 2.169152 9 O 4.388193 3.996539 2.408890 3.533768 4.765006 10 O 3.058648 2.431502 3.194725 3.146562 3.215894 11 O 4.161578 4.491772 2.285484 2.785910 5.483092 12 O 3.611716 2.349219 3.367745 3.966166 2.510135 13 C 4.883215 3.710337 4.334798 5.014079 3.938280 14 H 5.108701 4.101412 4.077606 4.925189 4.518606 15 H 5.122145 4.023031 4.864175 5.306066 4.306802 16 H 5.614480 4.339572 5.107640 5.869563 4.317595 17 C 5.537747 5.751204 3.639986 4.187456 6.736572 18 H 6.045537 6.461332 4.272925 4.617896 7.472223 19 H 5.713887 5.825778 4.036531 4.462232 6.834881 20 H 6.075083 6.124249 3.967992 4.794237 7.019651 21 H 1.082851 2.172966 3.201220 2.247321 2.579900 22 H 2.264393 3.262742 2.189934 1.082351 4.276708 6 7 8 9 10 6 H 0.000000 7 C 2.138810 0.000000 8 C 2.793266 3.170999 0.000000 9 O 2.716616 1.209873 3.272113 0.000000 10 O 3.654229 3.378710 1.212275 3.479481 0.000000 11 O 3.181089 1.367143 4.225204 2.274708 4.166524 12 O 3.115100 3.646478 1.374279 3.332647 2.261867 13 C 4.229200 4.143706 2.410382 3.462938 2.688403 14 H 4.073021 3.539101 2.793152 2.648983 2.941865 15 H 4.936042 4.678382 2.612172 4.101382 2.455500 16 H 4.801375 4.976033 3.244876 4.213973 3.698036 17 C 4.441901 2.390707 5.223856 2.698569 4.983964 18 H 5.121281 3.234381 6.084470 3.731347 5.815235 19 H 4.896146 2.770881 5.070823 2.864091 4.604092 20 H 4.549458 2.600229 5.553321 2.535545 5.462812 21 H 3.355827 4.570348 3.476161 5.441774 3.972807 22 H 3.151932 2.887361 3.644960 4.007203 3.595531 11 12 13 14 15 11 O 0.000000 12 O 4.907892 0.000000 13 C 5.335718 1.457438 0.000000 14 H 4.676619 2.073612 1.098065 0.000000 15 H 5.724283 2.107758 1.094502 1.809289 0.000000 16 H 6.236191 2.004030 1.093988 1.818209 1.817740 17 C 1.445783 5.757412 5.853470 5.005786 6.187809 18 H 1.998835 6.727492 6.904162 6.085833 7.205677 19 H 2.075394 5.629759 5.529219 4.686840 5.695400 20 H 2.094725 5.839467 5.835071 4.885274 6.309452 21 H 5.030667 4.518538 5.838565 6.144142 6.031327 22 H 2.666864 4.835370 5.735401 5.564677 5.900995 16 17 18 19 20 16 H 0.000000 17 C 6.741282 0.000000 18 H 7.808226 1.094856 0.000000 19 H 6.475040 1.094960 1.815413 0.000000 20 H 6.601263 1.095624 1.815235 1.802069 0.000000 21 H 6.509892 6.433437 6.832238 6.647578 7.013036 22 H 6.673267 3.956883 4.181643 4.187771 4.756295 21 22 21 H 0.000000 22 H 2.801429 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3065839 0.7417933 0.5450518 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 426.6980725946 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= -0.000229 -0.000044 0.000273 Rot= 1.000000 -0.000003 -0.000031 0.000009 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.175400982384 A.U. after 13 cycles NFock= 12 Conv=0.36D-08 -V/T= 0.9956 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.11D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.21D-03 Max=2.54D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=6.08D-04 Max=6.68D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.31D-04 Max=1.86D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.13D-05 Max=3.89D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=6.75D-06 Max=5.22D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.39D-06 Max=8.54D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 53 RMS=2.46D-07 Max=1.92D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 25 RMS=3.91D-08 Max=4.14D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=6.39D-09 Max=6.34D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004416389 -0.001592371 -0.010622956 2 6 -0.022874857 0.010733865 0.014941227 3 6 0.009766537 -0.001196683 -0.001781588 4 6 -0.002752933 -0.008708003 -0.000339114 5 1 -0.003376428 0.001551862 0.003909896 6 1 -0.000521692 -0.000960409 0.000675064 7 6 0.008642547 -0.000802273 -0.002498457 8 6 -0.005389308 0.002990490 -0.000564340 9 8 0.002588575 0.000853477 -0.000380272 10 8 0.002447424 0.000821383 -0.003830326 11 8 0.008387925 -0.002644782 0.001886620 12 8 0.001176075 0.001676585 -0.002332671 13 6 0.001015468 0.001116919 -0.000447019 14 1 0.000082315 0.000084116 -0.000000063 15 1 0.000079763 0.000168143 -0.000038424 16 1 0.000078131 0.000091856 -0.000029567 17 6 0.004259263 -0.002638070 0.002319727 18 1 0.000417800 -0.000351265 0.000261881 19 1 0.000238566 -0.000181179 0.000167100 20 1 0.000348603 -0.000244807 0.000209585 21 1 0.001088363 0.000256588 -0.002599104 22 1 -0.001285747 -0.001025444 0.001092802 ------------------------------------------------------------------- Cartesian Forces: Max 0.022874857 RMS 0.004760706 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 = 0.000000422 at pt 45 Maximum DWI gradient std dev = 0.001970262 at pt 71 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17345 NET REACTION COORDINATE UP TO THIS POINT = 2.25486 # 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 -0.850446 2.453781 0.008329 2 6 0 -1.703697 1.434555 -0.289660 3 6 0 0.643871 0.941353 -0.758781 4 6 0 0.515083 1.963922 0.128686 5 1 0 -2.628145 1.598802 -0.850055 6 1 0 0.079398 0.877308 -1.700976 7 6 0 1.409418 -0.274033 -0.486775 8 6 0 -1.639077 0.082085 0.344835 9 8 0 1.084912 -1.423525 -0.679757 10 8 0 -1.333938 -0.179372 1.488643 11 8 0 2.586242 0.098593 0.100005 12 8 0 -2.194579 -0.857473 -0.489588 13 6 0 -2.214544 -2.232369 -0.005444 14 1 0 -1.200820 -2.639324 -0.117037 15 1 0 -2.542860 -2.267720 1.038045 16 1 0 -2.927580 -2.712696 -0.681965 17 6 0 3.482691 -0.971051 0.476425 18 1 0 4.420342 -0.443877 0.680460 19 1 0 3.086664 -1.464313 1.370195 20 1 0 3.586506 -1.686525 -0.346833 21 1 0 -1.114617 3.504226 -0.004927 22 1 0 1.224524 2.254915 0.892819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362225 0.000000 3 C 2.260283 2.444258 0.000000 4 C 1.455718 2.319101 1.360085 0.000000 5 H 2.151285 1.093445 3.338661 3.312269 0.000000 6 H 2.504316 2.341317 1.100210 2.172145 2.928380 7 C 3.576742 3.556630 1.461921 2.487383 4.465579 8 C 2.521928 1.495305 2.677342 2.868525 2.169434 9 O 4.387776 4.012124 2.406951 3.528893 4.790642 10 O 3.059181 2.429783 3.196665 3.140394 3.210355 11 O 4.167270 4.510013 2.284855 2.787468 5.508455 12 O 3.608187 2.352515 3.371207 3.960404 2.520158 13 C 4.880672 3.713230 4.337115 5.007765 3.944908 14 H 5.106682 4.108428 4.078722 4.918799 4.531697 15 H 5.120268 4.021670 4.866414 5.299504 4.303740 16 H 5.611014 4.341830 5.110112 5.863433 4.325151 17 C 5.542983 5.768228 3.638945 4.188280 6.760622 18 H 6.052221 6.478695 4.272237 4.620931 7.496411 19 H 5.719002 5.840045 4.035717 4.461746 6.853556 20 H 6.079048 6.142529 3.966680 4.794323 7.047588 21 H 1.083234 2.170628 3.198264 2.246399 2.575976 22 H 2.264370 3.262779 2.188695 1.082536 4.279153 6 7 8 9 10 6 H 0.000000 7 C 2.137480 0.000000 8 C 2.787629 3.179892 0.000000 9 O 2.710679 1.209908 3.276700 0.000000 10 O 3.645238 3.381899 1.212339 3.478608 0.000000 11 O 3.183426 1.366776 4.232438 2.275712 4.168140 12 O 3.106106 3.650918 1.373904 3.333413 2.261398 13 C 4.219845 4.147271 2.410509 3.463428 2.687481 14 H 4.063807 3.541843 2.794899 2.649414 2.940628 15 H 4.926425 4.681918 2.611311 4.101736 2.454735 16 H 4.792540 4.979431 3.244281 4.214507 3.697156 17 C 4.442962 2.389990 5.230575 2.700154 4.985103 18 H 5.124506 3.233720 6.091456 3.732960 5.816774 19 H 4.894786 2.770968 5.076942 2.865480 4.605087 20 H 4.550467 2.598929 5.559955 2.537317 5.463630 21 H 3.347081 4.569264 3.479719 5.438387 3.980923 22 H 3.152283 2.886701 3.636164 4.002925 3.581408 11 12 13 14 15 11 O 0.000000 12 O 4.911001 0.000000 13 C 5.337794 1.457784 0.000000 14 H 4.678156 2.073969 1.098044 0.000000 15 H 5.725997 2.108022 1.094490 1.809246 0.000000 16 H 6.238354 2.004035 1.093991 1.818303 1.817814 17 C 1.445494 5.759989 5.855049 5.007056 6.189025 18 H 1.998780 6.730323 6.905858 6.087155 7.206972 19 H 2.075206 5.631925 5.530379 4.687753 5.696255 20 H 2.094479 5.841973 5.836666 4.886627 6.310689 21 H 5.030478 4.519472 5.841092 6.145178 6.036806 22 H 2.670684 4.825792 5.724489 5.554789 5.887995 16 17 18 19 20 16 H 0.000000 17 C 6.742905 0.000000 18 H 7.809974 1.094866 0.000000 19 H 6.476184 1.094975 1.815412 0.000000 20 H 6.602928 1.095643 1.815155 1.802056 0.000000 21 H 6.511170 6.433898 6.833231 6.650422 7.011516 22 H 6.663113 3.959742 4.188296 4.186659 4.759270 21 22 21 H 0.000000 22 H 2.799698 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3076229 0.7401321 0.5441966 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 426.5825135687 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= -0.000206 -0.000038 0.000269 Rot= 1.000000 -0.000004 -0.000030 0.000010 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.177567865740 A.U. after 13 cycles NFock= 12 Conv=0.41D-08 -V/T= 0.9955 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.09D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.20D-03 Max=2.49D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=6.04D-04 Max=6.53D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.28D-04 Max=1.79D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.08D-05 Max=3.67D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=6.62D-06 Max=5.22D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.36D-06 Max=8.57D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 52 RMS=2.38D-07 Max=1.86D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 24 RMS=3.77D-08 Max=3.68D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=6.06D-09 Max=5.48D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004252801 -0.001481075 -0.010296156 2 6 -0.021846110 0.010262383 0.014686373 3 6 0.008704295 -0.001475634 -0.001850004 4 6 -0.003215491 -0.008244342 -0.000537088 5 1 -0.003173436 0.001514607 0.003820346 6 1 -0.000349156 -0.000849599 0.000526233 7 6 0.008419150 -0.000792537 -0.002319308 8 6 -0.005851154 0.003132849 -0.000245961 9 8 0.002948221 0.000764680 -0.000439851 10 8 0.002486111 0.000734509 -0.003732659 11 8 0.008501877 -0.002704252 0.001789165 12 8 0.001069343 0.001858076 -0.002394535 13 6 0.001104308 0.001238474 -0.000510362 14 1 0.000094081 0.000105085 -0.000005376 15 1 0.000089045 0.000173614 -0.000043301 16 1 0.000089698 0.000094442 -0.000033429 17 6 0.004398159 -0.002772188 0.002392290 18 1 0.000424836 -0.000356270 0.000271527 19 1 0.000243789 -0.000185199 0.000173618 20 1 0.000365327 -0.000258903 0.000220137 21 1 0.001014066 0.000207308 -0.002461847 22 1 -0.001264158 -0.000966027 0.000990189 ------------------------------------------------------------------- Cartesian Forces: Max 0.021846110 RMS 0.004612372 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 = 0.000000328 at pt 33 Maximum DWI gradient std dev = 0.001954904 at pt 71 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17345 NET REACTION COORDINATE UP TO THIS POINT = 2.42831 # 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 -0.853099 2.452868 0.001908 2 6 0 -1.717224 1.440912 -0.280411 3 6 0 0.649092 0.940342 -0.759964 4 6 0 0.512912 1.958811 0.128263 5 1 0 -2.651865 1.610182 -0.821845 6 1 0 0.077246 0.871238 -1.697566 7 6 0 1.414688 -0.274528 -0.488186 8 6 0 -1.642917 0.084105 0.344775 9 8 0 1.086405 -1.423185 -0.679981 10 8 0 -1.332750 -0.179044 1.486896 11 8 0 2.590313 0.097292 0.100831 12 8 0 -2.194099 -0.856540 -0.490739 13 6 0 -2.213814 -2.231541 -0.005790 14 1 0 -1.200061 -2.638441 -0.117102 15 1 0 -2.542150 -2.266389 1.037697 16 1 0 -2.926855 -2.711972 -0.682234 17 6 0 3.485522 -0.972850 0.477964 18 1 0 4.423574 -0.446584 0.682546 19 1 0 3.088523 -1.465726 1.371530 20 1 0 3.589326 -1.688532 -0.345131 21 1 0 -1.107309 3.505927 -0.023037 22 1 0 1.215132 2.247846 0.900035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360319 0.000000 3 C 2.263793 2.465764 0.000000 4 C 1.458096 2.325669 1.358223 0.000000 5 H 2.150406 1.093324 3.368802 3.322658 0.000000 6 H 2.501061 2.356476 1.100401 2.169394 2.959894 7 C 3.580746 3.576979 1.461476 2.486164 4.494476 8 C 2.520398 1.495762 2.684566 2.865134 2.169767 9 O 4.387532 4.027784 2.404975 3.524209 4.816234 10 O 3.059774 2.428055 3.198297 3.134131 3.204946 11 O 4.173202 4.528304 2.284741 2.789552 5.533588 12 O 3.604603 2.355830 3.374167 3.954399 2.530593 13 C 4.878041 3.716037 4.338876 5.001204 3.951793 14 H 5.104505 4.115246 4.079256 4.912148 4.544799 15 H 5.118314 4.020199 4.868135 5.292711 4.300900 16 H 5.607503 4.344090 5.112029 5.857057 4.333143 17 C 5.548496 5.785321 3.638421 4.189670 6.784473 18 H 6.059156 6.496101 4.272133 4.624547 7.520327 19 H 5.724301 5.854285 4.035251 4.461719 6.871983 20 H 6.083319 6.160932 3.965860 4.794949 7.075396 21 H 1.083595 2.168530 3.195345 2.245345 2.572469 22 H 2.264122 3.262408 2.187593 1.082722 4.280788 6 7 8 9 10 6 H 0.000000 7 C 2.136383 0.000000 8 C 2.783828 3.189262 0.000000 9 O 2.705229 1.209945 3.281958 0.000000 10 O 3.637579 3.385038 1.212391 3.477866 0.000000 11 O 3.185707 1.366487 4.240273 2.276677 4.169887 12 O 3.098494 3.655419 1.373572 3.334458 2.260965 13 C 4.211686 4.150738 2.410609 3.464018 2.686470 14 H 4.055519 3.544390 2.796732 2.649832 2.939225 15 H 4.918090 4.685339 2.610285 4.102173 2.453862 16 H 4.784864 4.982748 3.243654 4.215120 3.696217 17 C 4.444090 2.389446 5.237917 2.701740 4.986363 18 H 5.127588 3.233205 6.099019 3.734558 5.818404 19 H 4.893725 2.771141 5.083574 2.866876 4.606138 20 H 4.551506 2.597869 5.567278 2.539123 5.464587 21 H 3.338983 4.568225 3.482962 5.435081 3.988701 22 H 3.152359 2.886062 3.627469 3.998687 3.567339 11 12 13 14 15 11 O 0.000000 12 O 4.914301 0.000000 13 C 5.339893 1.458146 0.000000 14 H 4.679601 2.074340 1.098022 0.000000 15 H 5.727729 2.108300 1.094478 1.809194 0.000000 16 H 6.240537 2.004053 1.093993 1.818405 1.817885 17 C 1.445279 5.762813 5.856684 5.008292 6.190264 18 H 1.998760 6.733370 6.907590 6.088428 7.208269 19 H 2.075070 5.634292 5.531569 4.688629 5.697103 20 H 2.094296 5.844777 5.838359 4.888001 6.311983 21 H 5.030561 4.520064 5.843217 6.145788 6.041818 22 H 2.674834 4.816049 5.713413 5.544685 5.874899 16 17 18 19 20 16 H 0.000000 17 C 6.744567 0.000000 18 H 7.811749 1.094876 0.000000 19 H 6.477333 1.094986 1.815410 0.000000 20 H 6.604671 1.095656 1.815083 1.802047 0.000000 21 H 6.512109 6.434636 6.834535 6.653357 7.010316 22 H 6.652776 3.963042 4.195398 4.185991 4.762595 21 22 21 H 0.000000 22 H 2.797957 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3086634 0.7384127 0.5433206 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 426.4613004804 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= -0.000185 -0.000033 0.000263 Rot= 1.000000 -0.000005 -0.000028 0.000010 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.179653707327 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 0.9955 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.07D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.20D-03 Max=2.43D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=6.00D-04 Max=6.38D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.26D-04 Max=1.72D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.03D-05 Max=3.44D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=6.49D-06 Max=5.18D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.33D-06 Max=8.64D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 52 RMS=2.32D-07 Max=1.82D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 25 RMS=3.64D-08 Max=3.30D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=5.81D-09 Max=4.77D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004133923 -0.001380857 -0.009899586 2 6 -0.020737720 0.009772616 0.014340130 3 6 0.007706392 -0.001716529 -0.001897446 4 6 -0.003619313 -0.007786830 -0.000759451 5 1 -0.002958089 0.001467629 0.003699796 6 1 -0.000204658 -0.000753401 0.000391062 7 6 0.008145933 -0.000775105 -0.002117356 8 6 -0.006217324 0.003239933 0.000061680 9 8 0.003308267 0.000664471 -0.000495249 10 8 0.002485796 0.000641821 -0.003599276 11 8 0.008550007 -0.002748371 0.001670443 12 8 0.000936218 0.002051081 -0.002422669 13 6 0.001189590 0.001364728 -0.000577110 14 1 0.000106194 0.000128037 -0.000011802 15 1 0.000098225 0.000177430 -0.000048436 16 1 0.000101783 0.000096744 -0.000037874 17 6 0.004495056 -0.002879988 0.002443923 18 1 0.000427945 -0.000358174 0.000278905 19 1 0.000246466 -0.000187418 0.000178531 20 1 0.000378630 -0.000270775 0.000228860 21 1 0.000931880 0.000161813 -0.002316794 22 1 -0.001237355 -0.000908856 0.000889717 ------------------------------------------------------------------- Cartesian Forces: Max 0.020737720 RMS 0.004452342 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000254 at pt 33 Maximum DWI gradient std dev = 0.001957360 at pt 71 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17345 NET REACTION COORDINATE UP TO THIS POINT = 2.60176 # 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 -0.855798 2.451981 -0.004504 2 6 0 -1.730578 1.447209 -0.271023 3 6 0 0.653897 0.939139 -0.761226 4 6 0 0.510399 1.953782 0.127670 5 1 0 -2.674880 1.621646 -0.793476 6 1 0 0.076055 0.865610 -1.694992 7 6 0 1.419990 -0.275032 -0.489519 8 6 0 -1.647132 0.086272 0.344911 9 8 0 1.088140 -1.422884 -0.680240 10 8 0 -1.331520 -0.178750 1.485149 11 8 0 2.594567 0.095917 0.101629 12 8 0 -2.193672 -0.855469 -0.491944 13 6 0 -2.212998 -2.230592 -0.006196 14 1 0 -1.199174 -2.637332 -0.117225 15 1 0 -2.541339 -2.264979 1.037293 16 1 0 -2.926001 -2.711200 -0.682553 17 6 0 3.488524 -0.974789 0.479597 18 1 0 4.426955 -0.449411 0.684771 19 1 0 3.090471 -1.467210 1.372955 20 1 0 3.592357 -1.690710 -0.343296 21 1 0 -1.100351 3.507344 -0.040760 22 1 0 1.205562 2.240917 0.906775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358616 0.000000 3 C 2.267267 2.486796 0.000000 4 C 1.460194 2.331855 1.356550 0.000000 5 H 2.149649 1.093202 3.398178 3.332390 0.000000 6 H 2.498534 2.372734 1.100558 2.166766 2.991983 7 C 3.584836 3.597212 1.461142 2.485134 4.523023 8 C 2.518904 1.496157 2.691776 2.861770 2.170153 9 O 4.387493 4.043521 2.402973 3.519712 4.841725 10 O 3.060412 2.426340 3.199650 3.127796 3.199714 11 O 4.179392 4.546618 2.285113 2.792149 5.558429 12 O 3.600935 2.359151 3.376653 3.948141 2.541375 13 C 4.875293 3.718747 4.340087 4.994376 3.958899 14 H 5.102129 4.121835 4.079186 4.905195 4.557842 15 H 5.116259 4.018627 4.869351 5.285685 4.298302 16 H 5.603921 4.346350 5.113398 5.850416 4.341534 17 C 5.554299 5.802458 3.638388 4.191611 6.808064 18 H 6.066354 6.513518 4.272580 4.628726 7.543908 19 H 5.729790 5.868477 4.035113 4.462140 6.890118 20 H 6.087919 6.179433 3.965516 4.796102 7.103001 21 H 1.083934 2.166648 3.192513 2.244202 2.569353 22 H 2.263666 3.261609 2.186592 1.082913 4.281609 6 7 8 9 10 6 H 0.000000 7 C 2.135508 0.000000 8 C 2.781716 3.199070 0.000000 9 O 2.700230 1.209984 3.287887 0.000000 10 O 3.631150 3.388125 1.212431 3.477289 0.000000 11 O 3.187974 1.366269 4.248681 2.277585 4.171778 12 O 3.092103 3.659981 1.373284 3.335822 2.260564 13 C 4.204552 4.154084 2.410672 3.464714 2.685361 14 H 4.047982 3.546700 2.798617 2.650222 2.937643 15 H 4.910878 4.688621 2.609096 4.102702 2.452874 16 H 4.778173 4.985962 3.242998 4.215815 3.695214 17 C 4.445318 2.389074 5.245851 2.703304 4.987749 18 H 5.130584 3.232832 6.107127 3.736119 5.820129 19 H 4.892960 2.771391 5.090684 2.868258 4.607247 20 H 4.552608 2.597057 5.575262 2.540938 5.465693 21 H 3.331543 4.567261 3.485892 5.431904 3.996139 22 H 3.152213 2.885414 3.618846 3.994476 3.553320 11 12 13 14 15 11 O 0.000000 12 O 4.917794 0.000000 13 C 5.341998 1.458522 0.000000 14 H 4.680920 2.074723 1.098000 0.000000 15 H 5.729470 2.108591 1.094467 1.809134 0.000000 16 H 6.242717 2.004089 1.093992 1.818512 1.817952 17 C 1.445140 5.765889 5.858360 5.009466 6.191515 18 H 1.998771 6.736634 6.909342 6.089624 7.209555 19 H 2.074983 5.636865 5.532774 4.689443 5.697929 20 H 2.094177 5.847893 5.840142 4.889373 6.313322 21 H 5.030958 4.520294 5.844920 6.145947 6.046351 22 H 2.679295 4.806122 5.702144 5.534314 5.861689 16 17 18 19 20 16 H 0.000000 17 C 6.746247 0.000000 18 H 7.813529 1.094884 0.000000 19 H 6.478470 1.094995 1.815407 0.000000 20 H 6.606474 1.095663 1.815020 1.802043 0.000000 21 H 6.512694 6.435687 6.836185 6.656409 7.009480 22 H 6.642231 3.966757 4.202918 4.185739 4.766252 21 22 21 H 0.000000 22 H 2.796229 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3097136 0.7366357 0.5424260 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 426.3350179835 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= -0.000165 -0.000029 0.000258 Rot= 1.000000 -0.000006 -0.000027 0.000010 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.181654214991 A.U. after 13 cycles NFock= 12 Conv=0.33D-08 -V/T= 0.9954 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.06D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.19D-03 Max=2.37D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.96D-04 Max=6.25D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.23D-04 Max=1.66D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.97D-05 Max=3.21D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=6.37D-06 Max=5.12D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.31D-06 Max=8.71D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 51 RMS=2.26D-07 Max=1.78D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 22 RMS=3.54D-08 Max=3.14D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=5.62D-09 Max=4.19D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004053775 -0.001291034 -0.009448543 2 6 -0.019587645 0.009272459 0.013917580 3 6 0.006786637 -0.001920812 -0.001928599 4 6 -0.003962865 -0.007342194 -0.000994269 5 1 -0.002738015 0.001412563 0.003554420 6 1 -0.000086767 -0.000672701 0.000271950 7 6 0.007838228 -0.000753146 -0.001901234 8 6 -0.006486487 0.003312555 0.000352814 9 8 0.003662489 0.000553690 -0.000545109 10 8 0.002447724 0.000546596 -0.003436309 11 8 0.008539110 -0.002776444 0.001535844 12 8 0.000779167 0.002253188 -0.002416562 13 6 0.001270624 0.001494059 -0.000647227 14 1 0.000118473 0.000152567 -0.000019317 15 1 0.000107151 0.000179543 -0.000053845 16 1 0.000114224 0.000098926 -0.000043023 17 6 0.004550553 -0.002960736 0.002474949 18 1 0.000427395 -0.000357258 0.000284018 19 1 0.000246665 -0.000187920 0.000181820 20 1 0.000388396 -0.000280301 0.000235666 21 1 0.000845086 0.000120720 -0.002168036 22 1 -0.001206367 -0.000854322 0.000793011 ------------------------------------------------------------------- Cartesian Forces: Max 0.019587645 RMS 0.004285093 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 = 0.000000197 at pt 19 Maximum DWI gradient std dev = 0.001969552 at pt 71 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17345 NET REACTION COORDINATE UP TO THIS POINT = 2.77521 # 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 -0.858573 2.451115 -0.010883 2 6 0 -1.743742 1.453443 -0.261521 3 6 0 0.658313 0.937750 -0.762565 4 6 0 0.507553 1.948827 0.126888 5 1 0 -2.697137 1.633154 -0.765075 6 1 0 0.075694 0.860329 -1.693196 7 6 0 1.425313 -0.275544 -0.490760 8 6 0 -1.651695 0.088578 0.345247 9 8 0 1.090136 -1.422628 -0.680535 10 8 0 -1.330264 -0.178491 1.483414 11 8 0 2.598996 0.094468 0.102391 12 8 0 -2.193312 -0.854243 -0.493192 13 6 0 -2.212090 -2.229509 -0.006670 14 1 0 -1.198144 -2.635965 -0.117420 15 1 0 -2.540418 -2.263494 1.036824 16 1 0 -2.925005 -2.710374 -0.682932 17 6 0 3.491688 -0.976863 0.481319 18 1 0 4.430473 -0.452349 0.687131 19 1 0 3.092501 -1.468760 1.374466 20 1 0 3.595594 -1.693056 -0.341328 21 1 0 -1.093794 3.508491 -0.058065 22 1 0 1.195818 2.234108 0.913040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357090 0.000000 3 C 2.270737 2.507360 0.000000 4 C 1.462045 2.337648 1.355040 0.000000 5 H 2.148996 1.093080 3.426753 3.341450 0.000000 6 H 2.496725 2.389943 1.100687 2.164264 3.024444 7 C 3.589023 3.617300 1.460907 2.484270 4.551150 8 C 2.517429 1.496495 2.698977 2.858419 2.170594 9 O 4.387686 4.059338 2.400955 3.515402 4.867072 10 O 3.061085 2.424659 3.200758 3.121412 3.194699 11 O 4.185857 4.564934 2.285940 2.795243 5.582927 12 O 3.597157 2.362456 3.378693 3.941621 2.552431 13 C 4.872399 3.721349 4.340751 4.987263 3.966184 14 H 5.099514 4.128160 4.078490 4.897898 4.570756 15 H 5.114082 4.016966 4.870077 5.278424 4.295959 16 H 5.600246 4.348602 5.114227 5.843494 4.350276 17 C 5.560402 5.819616 3.638819 4.194085 6.831343 18 H 6.073824 6.530920 4.273544 4.633445 7.567103 19 H 5.735469 5.882599 4.035278 4.462993 6.907924 20 H 6.092861 6.198011 3.965627 4.797764 7.130336 21 H 1.084250 2.164960 3.189813 2.243005 2.566605 22 H 2.263018 3.260375 2.185659 1.083110 4.281625 6 7 8 9 10 6 H 0.000000 7 C 2.134837 0.000000 8 C 2.781137 3.209279 0.000000 9 O 2.695638 1.210025 3.294482 0.000000 10 O 3.625840 3.391162 1.212463 3.476908 0.000000 11 O 3.190255 1.366114 4.257627 2.278423 4.173825 12 O 3.086771 3.664607 1.373041 3.337543 2.260191 13 C 4.198265 4.157285 2.410688 3.465523 2.684146 14 H 4.041015 3.548732 2.800519 2.650568 2.935864 15 H 4.904623 4.691746 2.607748 4.103329 2.451765 16 H 4.772289 4.989048 3.242315 4.216593 3.694142 17 C 4.446662 2.388868 5.254338 2.704822 4.989270 18 H 5.133534 3.232595 6.115737 3.737619 5.821954 19 H 4.892477 2.771705 5.098234 2.869604 4.608417 20 H 4.553791 2.596496 5.583873 2.542737 5.466961 21 H 3.324774 4.566404 3.488512 5.428900 4.003238 22 H 3.151890 2.884731 3.610265 3.990284 3.539357 11 12 13 14 15 11 O 0.000000 12 O 4.921482 0.000000 13 C 5.344091 1.458909 0.000000 14 H 4.682078 2.075114 1.097979 0.000000 15 H 5.731207 2.108891 1.094457 1.809065 0.000000 16 H 6.244875 2.004145 1.093988 1.818624 1.818013 17 C 1.445073 5.769223 5.860063 5.010552 6.192763 18 H 1.998809 6.740119 6.911099 6.090714 7.210815 19 H 2.074947 5.639646 5.533982 4.690173 5.698718 20 H 2.094120 5.851333 5.842000 4.890719 6.314693 21 H 5.031699 4.520147 5.846185 6.145629 6.050398 22 H 2.684049 4.795998 5.690657 5.523631 5.848350 16 17 18 19 20 16 H 0.000000 17 C 6.747925 0.000000 18 H 7.815293 1.094893 0.000000 19 H 6.479574 1.095000 1.815403 0.000000 20 H 6.608316 1.095663 1.814967 1.802044 0.000000 21 H 6.512916 6.437079 6.838208 6.659598 7.009043 22 H 6.631456 3.970861 4.210828 4.185875 4.770218 21 22 21 H 0.000000 22 H 2.794534 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3107824 0.7348017 0.5415147 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 426.2042599774 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= -0.000146 -0.000027 0.000251 Rot= 1.000000 -0.000006 -0.000025 0.000010 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.183567060370 A.U. after 13 cycles NFock= 12 Conv=0.27D-08 -V/T= 0.9954 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.07D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.19D-03 Max=2.32D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.93D-04 Max=6.13D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.21D-04 Max=1.60D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.92D-05 Max=2.99D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=6.25D-06 Max=5.04D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.28D-06 Max=8.78D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 51 RMS=2.21D-07 Max=1.74D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 21 RMS=3.45D-08 Max=3.11D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=5.46D-09 Max=3.77D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004004336 -0.001211036 -0.008957241 2 6 -0.018425353 0.008767572 0.013432218 3 6 0.005950788 -0.002091021 -0.001946602 4 6 -0.004246838 -0.006914443 -0.001230942 5 1 -0.002519281 0.001350898 0.003390017 6 1 0.000007050 -0.000606994 0.000169674 7 6 0.007508900 -0.000729428 -0.001679160 8 6 -0.006661085 0.003352632 0.000623277 9 8 0.004005223 0.000433274 -0.000588272 10 8 0.002374318 0.000451794 -0.003249214 11 8 0.008476077 -0.002787530 0.001390593 12 8 0.000600888 0.002461252 -0.002376812 13 6 0.001346781 0.001624495 -0.000720635 14 1 0.000130733 0.000178222 -0.000027870 15 1 0.000115683 0.000179911 -0.000059544 16 1 0.000126845 0.000101120 -0.000048975 17 6 0.004566349 -0.003014502 0.002486140 18 1 0.000423530 -0.000353861 0.000286922 19 1 0.000244506 -0.000186823 0.000183503 20 1 0.000394596 -0.000287422 0.000240514 21 1 0.000756502 0.000084270 -0.002018631 22 1 -0.001171876 -0.000802378 0.000701038 ------------------------------------------------------------------- Cartesian Forces: Max 0.018425353 RMS 0.004113973 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 = 0.000000155 at pt 28 Maximum DWI gradient std dev = 0.001985428 at pt 71 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17345 NET REACTION COORDINATE UP TO THIS POINT = 2.94866 # 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 -0.861454 2.450265 -0.017203 2 6 0 -1.756704 1.459610 -0.251931 3 6 0 0.662365 0.936180 -0.763981 4 6 0 0.504383 1.943938 0.125899 5 1 0 -2.718600 1.644663 -0.736768 6 1 0 0.076046 0.855302 -1.692114 7 6 0 1.430651 -0.276063 -0.491900 8 6 0 -1.656573 0.091015 0.345787 9 8 0 1.092412 -1.422428 -0.680867 10 8 0 -1.328995 -0.178271 1.481702 11 8 0 2.603593 0.092948 0.103108 12 8 0 -2.193038 -0.852842 -0.494471 13 6 0 -2.211084 -2.228280 -0.007222 14 1 0 -1.196958 -2.634306 -0.117702 15 1 0 -2.539381 -2.261941 1.036282 16 1 0 -2.923851 -2.709488 -0.683386 17 6 0 3.495004 -0.979067 0.483125 18 1 0 4.434115 -0.455391 0.689621 19 1 0 3.094601 -1.470369 1.376059 20 1 0 3.599025 -1.695568 -0.339232 21 1 0 -1.087677 3.509383 -0.074923 22 1 0 1.185908 2.227407 0.918830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355717 0.000000 3 C 2.274236 2.527463 0.000000 4 C 1.463678 2.343042 1.353669 0.000000 5 H 2.148433 1.092957 3.454506 3.349833 0.000000 6 H 2.495624 2.407963 1.100791 2.161890 3.057094 7 C 3.593319 3.637221 1.460762 2.483556 4.578803 8 C 2.515956 1.496778 2.706171 2.855066 2.171094 9 O 4.388142 4.075242 2.398933 3.511278 4.892238 10 O 3.061782 2.423030 3.201657 3.115004 3.189938 11 O 4.192608 4.583232 2.287193 2.798815 5.607045 12 O 3.593246 2.365723 3.380319 3.934833 2.563680 13 C 4.869330 3.723825 4.340875 4.979848 3.973600 14 H 5.096619 4.134185 4.077147 4.890217 4.583472 15 H 5.111766 4.015223 4.870329 5.270931 4.293877 16 H 5.596457 4.350835 5.114522 5.836275 4.359313 17 C 5.566809 5.836771 3.639683 4.197069 6.854267 18 H 6.081568 6.548281 4.274988 4.638680 7.589871 19 H 5.741334 5.896634 4.035718 4.464261 6.925371 20 H 6.098156 6.216640 3.966168 4.799913 7.157344 21 H 1.084546 2.163446 3.187290 2.241785 2.564201 22 H 2.262192 3.258706 2.184769 1.083315 4.280862 6 7 8 9 10 6 H 0.000000 7 C 2.134351 0.000000 8 C 2.781932 3.219847 0.000000 9 O 2.691407 1.210069 3.301734 0.000000 10 O 3.621535 3.394158 1.212487 3.476757 0.000000 11 O 3.192569 1.366015 4.267073 2.279177 4.176042 12 O 3.082344 3.669305 1.372842 3.339663 2.259840 13 C 4.192648 4.160323 2.410649 3.466451 2.682818 14 H 4.034436 3.550445 2.802400 2.650852 2.933877 15 H 4.899164 4.694700 2.606249 4.104060 2.450533 16 H 4.767037 4.991985 3.241606 4.217452 3.692998 17 C 4.448128 2.388816 5.263334 2.706269 4.990931 18 H 5.136471 3.232483 6.124807 3.739034 5.823883 19 H 4.892249 2.772069 5.106176 2.870889 4.609650 20 H 4.555064 2.596180 5.593071 2.544490 5.468397 21 H 3.318690 4.565681 3.490827 5.426114 4.010001 22 H 3.151427 2.883994 3.601700 3.986109 3.525457 11 12 13 14 15 11 O 0.000000 12 O 4.925372 0.000000 13 C 5.346156 1.459303 0.000000 14 H 4.683040 2.075510 1.097959 0.000000 15 H 5.732931 2.109199 1.094447 1.808988 0.000000 16 H 6.246988 2.004224 1.093982 1.818739 1.818069 17 C 1.445075 5.772819 5.861775 5.011518 6.193993 18 H 1.998870 6.743826 6.912842 6.091668 7.212035 19 H 2.074959 5.642636 5.535177 4.690794 5.699455 20 H 2.094120 5.855107 5.843918 4.892010 6.316079 21 H 5.032812 4.519607 5.846999 6.144810 6.053957 22 H 2.689079 4.785669 5.678932 5.512595 5.834879 16 17 18 19 20 16 H 0.000000 17 C 6.749578 0.000000 18 H 7.817018 1.094900 0.000000 19 H 6.480625 1.095003 1.815400 0.000000 20 H 6.610174 1.095657 1.814924 1.802049 0.000000 21 H 6.512766 6.438833 6.840624 6.662937 7.009034 22 H 6.620434 3.975328 4.219097 4.186372 4.774472 21 22 21 H 0.000000 22 H 2.792884 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3118791 0.7329115 0.5405885 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 426.0696137038 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= -0.000128 -0.000024 0.000243 Rot= 1.000000 -0.000007 -0.000023 0.000010 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.185391409159 A.U. after 12 cycles NFock= 11 Conv=0.91D-08 -V/T= 0.9953 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.08D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.18D-03 Max=2.27D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.90D-04 Max=6.02D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.19D-04 Max=1.55D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.87D-05 Max=2.78D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=6.13D-06 Max=4.96D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.26D-06 Max=8.81D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 49 RMS=2.16D-07 Max=1.70D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 18 RMS=3.37D-08 Max=3.07D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=5.32D-09 Max=3.69D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003976873 -0.001140463 -0.008438745 2 6 -0.017273059 0.008262277 0.012896288 3 6 0.005199041 -0.002230286 -0.001953244 4 6 -0.004473201 -0.006505882 -0.001460554 5 1 -0.002306524 0.001284027 0.003211929 6 1 0.000079824 -0.000554872 0.000083871 7 6 0.007168375 -0.000706098 -0.001458592 8 6 -0.006746528 0.003362819 0.000870323 9 8 0.004331477 0.000304377 -0.000623835 10 8 0.002268916 0.000360079 -0.003042841 11 8 0.008367583 -0.002780680 0.001239530 12 8 0.000404255 0.002671586 -0.002305030 13 6 0.001417473 0.001753766 -0.000797193 14 1 0.000142791 0.000204524 -0.000037385 15 1 0.000123694 0.000178498 -0.000065541 16 1 0.000139475 0.000103413 -0.000055803 17 6 0.004545034 -0.003042004 0.002478626 18 1 0.000416743 -0.000348351 0.000287721 19 1 0.000240152 -0.000184264 0.000183627 20 1 0.000397291 -0.000292138 0.000243414 21 1 0.000668477 0.000052445 -0.001870863 22 1 -0.001134415 -0.000752773 0.000614297 ------------------------------------------------------------------- Cartesian Forces: Max 0.017273059 RMS 0.003941512 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 = 0.000000122 at pt 28 Maximum DWI gradient std dev = 0.002000809 at pt 71 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17345 NET REACTION COORDINATE UP TO THIS POINT = 3.12211 # 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 -0.864463 2.449424 -0.023441 2 6 0 -1.769456 1.465703 -0.242281 3 6 0 0.666078 0.934434 -0.765471 4 6 0 0.500899 1.939107 0.124690 5 1 0 -2.739251 1.656129 -0.708669 6 1 0 0.077002 0.850440 -1.691676 7 6 0 1.435998 -0.276592 -0.492932 8 6 0 -1.661734 0.093575 0.346533 9 8 0 1.094985 -1.422293 -0.681233 10 8 0 -1.327729 -0.178091 1.480028 11 8 0 2.608350 0.091360 0.103775 12 8 0 -2.192866 -0.851250 -0.495764 13 6 0 -2.209975 -2.226890 -0.007862 14 1 0 -1.195604 -2.632322 -0.118090 15 1 0 -2.538222 -2.260330 1.035657 16 1 0 -2.922525 -2.708536 -0.683928 17 6 0 3.498459 -0.981395 0.485011 18 1 0 4.437868 -0.458529 0.692236 19 1 0 3.096758 -1.472031 1.377728 20 1 0 3.602641 -1.698239 -0.337011 21 1 0 -1.082035 3.510034 -0.091308 22 1 0 1.175843 2.220806 0.924147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354477 0.000000 3 C 2.277797 2.547116 0.000000 4 C 1.465121 2.348039 1.352419 0.000000 5 H 2.147949 1.092833 3.481427 3.357549 0.000000 6 H 2.495218 2.426665 1.100874 2.159646 3.089777 7 C 3.597736 3.656959 1.460698 2.482980 4.605937 8 C 2.514467 1.497011 2.713356 2.851698 2.171652 9 O 4.388886 4.091237 2.396919 3.507344 4.917195 10 O 3.062494 2.421472 3.202381 3.108593 3.185459 11 O 4.199652 4.601495 2.288839 2.802848 5.630755 12 O 3.589176 2.368924 3.381563 3.927776 2.575036 13 C 4.866061 3.726158 4.340463 4.972116 3.981093 14 H 5.093403 4.139872 4.075133 4.882113 4.595916 15 H 5.109299 4.013409 4.870124 5.263210 4.292055 16 H 5.592531 4.353033 5.114288 5.828745 4.368581 17 C 5.573520 5.853902 3.640946 4.200539 6.876804 18 H 6.089589 6.565581 4.276874 4.644404 7.612185 19 H 5.747377 5.910562 4.036406 4.465921 6.942437 20 H 6.103806 6.235297 3.967108 4.802526 7.183976 21 H 1.084822 2.162089 3.184982 2.240568 2.562121 22 H 2.261202 3.256611 2.183900 1.083529 4.279359 6 7 8 9 10 6 H 0.000000 7 C 2.134024 0.000000 8 C 2.783944 3.230737 0.000000 9 O 2.687490 1.210115 3.309631 0.000000 10 O 3.618128 3.397125 1.212506 3.476871 0.000000 11 O 3.194929 1.365964 4.276979 2.279837 4.178445 12 O 3.078677 3.674084 1.372683 3.342223 2.259504 13 C 4.187535 4.163180 2.410543 3.467501 2.681371 14 H 4.028068 3.551802 2.804223 2.651056 2.931670 15 H 4.894347 4.697469 2.604609 4.104900 2.449178 16 H 4.762250 4.994752 3.240875 4.218389 3.691778 17 C 4.449714 2.388905 5.272791 2.707619 4.992739 18 H 5.139416 3.232484 6.134287 3.740338 5.825923 19 H 4.892243 2.772466 5.114463 2.872088 4.610947 20 H 4.556426 2.596100 5.602809 2.546168 5.470012 21 H 3.313304 4.565120 3.492843 5.423585 4.016432 22 H 3.150855 2.883191 3.593131 3.981954 3.511636 11 12 13 14 15 11 O 0.000000 12 O 4.929467 0.000000 13 C 5.348178 1.459701 0.000000 14 H 4.683774 2.075907 1.097941 0.000000 15 H 5.734636 2.109509 1.094439 1.808904 0.000000 16 H 6.249037 2.004325 1.093972 1.818856 1.818118 17 C 1.445143 5.776681 5.863480 5.012336 6.195191 18 H 1.998950 6.747756 6.914554 6.092456 7.213200 19 H 2.075015 5.645836 5.536343 4.691281 5.700125 20 H 2.094176 5.859223 5.845880 4.893219 6.317464 21 H 5.034315 4.518664 5.847350 6.143464 6.057031 22 H 2.694370 4.775131 5.666957 5.501170 5.821279 16 17 18 19 20 16 H 0.000000 17 C 6.751182 0.000000 18 H 7.818679 1.094907 0.000000 19 H 6.481600 1.095002 1.815396 0.000000 20 H 6.612022 1.095646 1.814893 1.802059 0.000000 21 H 6.512235 6.440962 6.843446 6.666434 7.009470 22 H 6.609155 3.980135 4.227698 4.187206 4.778994 21 22 21 H 0.000000 22 H 2.791285 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3130130 0.7309657 0.5396492 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 425.9316517652 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= -0.000111 -0.000023 0.000235 Rot= 1.000000 -0.000007 -0.000021 0.000010 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.187127578930 A.U. after 12 cycles NFock= 11 Conv=0.80D-08 -V/T= 0.9953 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.26D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.18D-03 Max=2.21D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.87D-04 Max=5.91D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.18D-04 Max=1.50D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.82D-05 Max=2.67D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=6.02D-06 Max=4.87D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.23D-06 Max=8.80D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 48 RMS=2.11D-07 Max=1.67D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 16 RMS=3.29D-08 Max=3.02D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=5.20D-09 Max=3.61D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003962812 -0.001078992 -0.007904933 2 6 -0.016147030 0.007760154 0.012321048 3 6 0.004528023 -0.002342007 -0.001949377 4 6 -0.004644731 -0.006117726 -0.001675992 5 1 -0.002103133 0.001213276 0.003024963 6 1 0.000134683 -0.000514439 0.000013468 7 6 0.006824820 -0.000684588 -0.001245951 8 6 -0.006750474 0.003346186 0.001092347 9 8 0.004636991 0.000168395 -0.000651182 10 8 0.002135539 0.000273810 -0.002821450 11 8 0.008219880 -0.002755150 0.001086934 12 8 0.000192295 0.002880154 -0.002203720 13 6 0.001482152 0.001879389 -0.000876675 14 1 0.000154469 0.000230981 -0.000047766 15 1 0.000131070 0.000175283 -0.000071840 16 1 0.000151940 0.000105843 -0.000063549 17 6 0.004489856 -0.003044440 0.002453819 18 1 0.000407453 -0.000341105 0.000286556 19 1 0.000233808 -0.000180389 0.000182266 20 1 0.000396617 -0.000294490 0.000244412 21 1 0.000582906 0.000025048 -0.001726441 22 1 -0.001094323 -0.000705192 0.000533062 ------------------------------------------------------------------- Cartesian Forces: Max 0.016147030 RMS 0.003769652 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 = 0.000000095 at pt 28 Maximum DWI gradient std dev = 0.002012746 at pt 71 Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17345 NET REACTION COORDINATE UP TO THIS POINT = 3.29556 # 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 -0.867621 2.448586 -0.029576 2 6 0 -1.781991 1.471714 -0.232597 3 6 0 0.669477 0.932514 -0.767033 4 6 0 0.497113 1.934326 0.123253 5 1 0 -2.759084 1.667507 -0.680884 6 1 0 0.078465 0.845662 -1.691817 7 6 0 1.441351 -0.277133 -0.493852 8 6 0 -1.667140 0.096247 0.347485 9 8 0 1.097871 -1.422235 -0.681632 10 8 0 -1.326485 -0.177952 1.478403 11 8 0 2.613259 0.089710 0.104385 12 8 0 -2.192818 -0.849449 -0.497057 13 6 0 -2.208759 -2.225328 -0.008600 14 1 0 -1.194068 -2.629982 -0.118602 15 1 0 -2.536934 -2.258674 1.034937 16 1 0 -2.921010 -2.707510 -0.684578 17 6 0 3.502039 -0.983837 0.486970 18 1 0 4.441721 -0.461756 0.694968 19 1 0 3.098960 -1.473737 1.379465 20 1 0 3.606425 -1.701064 -0.334672 21 1 0 -1.076890 3.510459 -0.107197 22 1 0 1.165638 2.214304 0.928988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353355 0.000000 3 C 2.281444 2.566330 0.000000 4 C 1.466396 2.352648 1.351275 0.000000 5 H 2.147539 1.092707 3.507516 3.364617 0.000000 6 H 2.495493 2.445926 1.100937 2.157529 3.122355 7 C 3.602284 3.676500 1.460707 2.482530 4.632523 8 C 2.512948 1.497197 2.720529 2.848299 2.172267 9 O 4.389942 4.107332 2.394924 3.503605 4.941924 10 O 3.063211 2.420001 3.202965 3.102203 3.181286 11 O 4.206990 4.619709 2.290846 2.807318 5.654039 12 O 3.584930 2.372028 3.382457 3.920448 2.586410 13 C 4.862568 3.728328 4.339520 4.964056 3.988607 14 H 5.089828 4.145185 4.072425 4.873550 4.608020 15 H 5.106671 4.011530 4.869481 5.255269 4.290488 16 H 5.588449 4.355177 5.113528 5.820893 4.378014 17 C 5.580526 5.870986 3.642572 4.204467 6.898925 18 H 6.097881 6.582801 4.279166 4.650591 7.634024 19 H 5.753588 5.924365 4.037312 4.467949 6.959104 20 H 6.109808 6.253956 3.968417 4.805577 7.210190 21 H 1.085078 2.160873 3.182921 2.239373 2.560345 22 H 2.260060 3.254110 2.183036 1.083754 4.277162 6 7 8 9 10 6 H 0.000000 7 C 2.133834 0.000000 8 C 2.787026 3.241910 0.000000 9 O 2.683844 1.210165 3.318156 0.000000 10 O 3.615517 3.400080 1.212520 3.477283 0.000000 11 O 3.197340 1.365953 4.287302 2.280395 4.181046 12 O 3.075643 3.678959 1.372563 3.345263 2.259178 13 C 4.182773 4.165841 2.410364 3.468678 2.679801 14 H 4.021747 3.552766 2.805950 2.651158 2.929234 15 H 4.890030 4.700048 2.602840 4.105855 2.447703 16 H 4.757774 4.997329 3.240123 4.219401 3.690482 17 C 4.451409 2.389116 5.282656 2.708846 4.994700 18 H 5.142381 3.232584 6.144127 3.741508 5.828080 19 H 4.892420 2.772876 5.123040 2.873174 4.612311 20 H 4.557868 2.596240 5.613034 2.547738 5.471811 21 H 3.308626 4.564745 3.494564 5.421350 4.022537 22 H 3.150197 2.882317 3.584542 3.977827 3.497916 11 12 13 14 15 11 O 0.000000 12 O 4.933774 0.000000 13 C 5.350142 1.460099 0.000000 14 H 4.684248 2.076302 1.097926 0.000000 15 H 5.736315 2.109819 1.094432 1.808815 0.000000 16 H 6.251002 2.004450 1.093959 1.818974 1.818159 17 C 1.445270 5.780810 5.865160 5.012976 6.196343 18 H 1.999044 6.751914 6.916218 6.093047 7.214299 19 H 2.075115 5.649246 5.537462 4.691609 5.700712 20 H 2.094283 5.863688 5.847866 4.894314 6.318830 21 H 5.036218 4.517309 5.847230 6.141570 6.059628 22 H 2.699903 4.764389 5.654728 5.489331 5.807563 16 17 18 19 20 16 H 0.000000 17 C 6.752713 0.000000 18 H 7.820254 1.094913 0.000000 19 H 6.482477 1.094998 1.815393 0.000000 20 H 6.613832 1.095631 1.814873 1.802072 0.000000 21 H 6.511320 6.443472 6.846680 6.670090 7.010361 22 H 6.597616 3.985255 4.236600 4.188354 4.783762 21 22 21 H 0.000000 22 H 2.789737 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3141935 0.7289651 0.5386985 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 425.7909254329 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= -0.000095 -0.000023 0.000225 Rot= 1.000000 -0.000007 -0.000019 0.000010 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.188776785958 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 0.9952 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.10D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.18D-03 Max=2.16D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.84D-04 Max=5.81D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.16D-04 Max=1.46D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.77D-05 Max=2.60D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=5.92D-06 Max=4.78D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.21D-06 Max=8.72D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 48 RMS=2.07D-07 Max=1.64D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 15 RMS=3.22D-08 Max=2.97D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=5.09D-09 Max=3.54D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003954344 -0.001026286 -0.007366396 2 6 -0.015058727 0.007264308 0.011716907 3 6 0.003932272 -0.002429543 -0.001935283 4 6 -0.004764532 -0.005750549 -0.001871834 5 1 -0.001911361 0.001139919 0.002833386 6 1 0.000174585 -0.000483632 -0.000043007 7 6 0.006484318 -0.000665918 -0.001046487 8 6 -0.006682212 0.003306100 0.001288621 9 8 0.004918315 0.000027195 -0.000669984 10 8 0.001978669 0.000195007 -0.002588732 11 8 0.008038739 -0.002710528 0.000936453 12 8 -0.000031849 0.003082745 -0.002076113 13 6 0.001540305 0.001998757 -0.000958774 14 1 0.000165596 0.000257108 -0.000058894 15 1 0.000137718 0.000170256 -0.000078436 16 1 0.000164082 0.000108398 -0.000072219 17 6 0.004404514 -0.003023364 0.002413317 18 1 0.000396076 -0.000332467 0.000283597 19 1 0.000225701 -0.000175348 0.000179519 20 1 0.000392773 -0.000294563 0.000243593 21 1 0.000501276 0.000001792 -0.001586689 22 1 -0.001051911 -0.000659386 0.000457452 ------------------------------------------------------------------- Cartesian Forces: Max 0.015058727 RMS 0.003599907 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 = 0.000000073 at pt 27 Maximum DWI gradient std dev = 0.002020446 at pt 71 Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17345 NET REACTION COORDINATE UP TO THIS POINT = 3.46901 # 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 -0.870941 2.447746 -0.035589 2 6 0 -1.794305 1.477634 -0.222910 3 6 0 0.672585 0.930424 -0.768666 4 6 0 0.493040 1.929589 0.121582 5 1 0 -2.778106 1.678752 -0.653510 6 1 0 0.080350 0.840897 -1.692468 7 6 0 1.446710 -0.277690 -0.494661 8 6 0 -1.672757 0.099022 0.348644 9 8 0 1.101084 -1.422265 -0.682062 10 8 0 -1.325279 -0.177853 1.476841 11 8 0 2.618309 0.088004 0.104934 12 8 0 -2.192913 -0.847424 -0.498332 13 6 0 -2.207430 -2.223584 -0.009450 14 1 0 -1.192340 -2.627255 -0.119257 15 1 0 -2.535513 -2.256987 1.034110 16 1 0 -2.919293 -2.706402 -0.685356 17 6 0 3.505730 -0.986386 0.488995 18 1 0 4.445659 -0.465065 0.697812 19 1 0 3.101191 -1.475481 1.381263 20 1 0 3.610361 -1.704031 -0.332224 21 1 0 -1.072260 3.510674 -0.122567 22 1 0 1.155311 2.207901 0.933353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352334 0.000000 3 C 2.285200 2.585118 0.000000 4 C 1.467527 2.356881 1.350225 0.000000 5 H 2.147197 1.092579 3.532779 3.371066 0.000000 6 H 2.496431 2.465638 1.100985 2.155537 3.154712 7 C 3.606973 3.695834 1.460784 2.482201 4.658538 8 C 2.511384 1.497337 2.727680 2.844856 2.172938 9 O 4.391332 4.123532 2.392960 3.500069 4.966411 10 O 3.063926 2.418631 3.203442 3.095856 3.177434 11 O 4.214617 4.637857 2.293184 2.812202 5.676884 12 O 3.580487 2.375003 3.383032 3.912855 2.597711 13 C 4.858828 3.730315 4.338048 4.955658 3.996087 14 H 5.085856 4.150086 4.068999 4.864497 4.619716 15 H 5.103878 4.009599 4.868417 5.247119 4.289168 16 H 5.584190 4.357248 5.112243 5.812708 4.387542 17 C 5.587817 5.888002 3.644527 4.208824 6.920612 18 H 6.106438 6.599921 4.281826 4.657210 7.655378 19 H 5.759949 5.938025 4.038403 4.470318 6.975358 20 H 6.116152 6.272588 3.970059 4.809036 7.235950 21 H 1.085316 2.159785 3.181134 2.238214 2.558857 22 H 2.258776 3.251225 2.182164 1.083989 4.274331 6 7 8 9 10 6 H 0.000000 7 C 2.133757 0.000000 8 C 2.791039 3.253329 0.000000 9 O 2.680433 1.210218 3.327291 0.000000 10 O 3.613609 3.403044 1.212531 3.478026 0.000000 11 O 3.199803 1.365976 4.297995 2.280843 4.183862 12 O 3.073128 3.683947 1.372476 3.348823 2.258854 13 C 4.178221 4.168293 2.410104 3.469983 2.678109 14 H 4.015322 3.553303 2.807546 2.651140 2.926563 15 H 4.886088 4.702430 2.600960 4.106927 2.446114 16 H 4.753468 4.999699 3.239354 4.220480 3.689111 17 C 4.453198 2.389433 5.292875 2.709924 4.996820 18 H 5.145377 3.232769 6.154277 3.742522 5.830361 19 H 4.892740 2.773283 5.131855 2.874120 4.613741 20 H 4.559375 2.596579 5.623693 2.549167 5.473800 21 H 3.304665 4.564577 3.495998 5.419441 4.028319 22 H 3.149472 2.881371 3.575922 3.973740 3.484326 11 12 13 14 15 11 O 0.000000 12 O 4.938301 0.000000 13 C 5.352035 1.460490 0.000000 14 H 4.684436 2.076690 1.097914 0.000000 15 H 5.737964 2.110123 1.094427 1.808720 0.000000 16 H 6.252863 2.004596 1.093943 1.819093 1.818193 17 C 1.445452 5.785210 5.866796 5.013410 6.197434 18 H 1.999149 6.756301 6.917818 6.093414 7.215320 19 H 2.075253 5.652863 5.538519 4.691753 5.701201 20 H 2.094436 5.868506 5.849856 4.895266 6.320158 21 H 5.038524 4.515538 5.846633 6.139104 6.061759 22 H 2.705661 4.753455 5.642247 5.477059 5.793751 16 17 18 19 20 16 H 0.000000 17 C 6.754145 0.000000 18 H 7.821718 1.094919 0.000000 19 H 6.483233 1.094992 1.815390 0.000000 20 H 6.615575 1.095611 1.814865 1.802089 0.000000 21 H 6.510015 6.446359 6.850325 6.673899 7.011708 22 H 6.585817 3.990662 4.245776 4.189794 4.788754 21 22 21 H 0.000000 22 H 2.788235 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3154296 0.7269105 0.5377380 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 425.6479600315 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= -0.000081 -0.000023 0.000215 Rot= 1.000000 -0.000008 -0.000017 0.000009 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.190340952487 A.U. after 12 cycles NFock= 11 Conv=0.57D-08 -V/T= 0.9952 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.11D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.17D-03 Max=2.11D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.81D-04 Max=5.72D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.15D-04 Max=1.41D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.72D-05 Max=2.53D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=5.81D-06 Max=4.69D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.19D-06 Max=8.55D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 48 RMS=2.03D-07 Max=1.61D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 14 RMS=3.16D-08 Max=2.92D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.99D-09 Max=3.48D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003944543 -0.000981908 -0.006832388 2 6 -0.014015807 0.006777662 0.011093554 3 6 0.003405258 -0.002496108 -0.001911048 4 6 -0.004835941 -0.005404482 -0.002044200 5 1 -0.001732602 0.001065181 0.002640856 6 1 0.000202190 -0.000460435 -0.000087175 7 6 0.006151293 -0.000650474 -0.000864119 8 6 -0.006552000 0.003245889 0.001459389 9 8 0.005172696 -0.000117189 -0.000680242 10 8 0.001802961 0.000125383 -0.002348130 11 8 0.007829350 -0.002646872 0.000791049 12 8 -0.000264944 0.003275134 -0.001926017 13 6 0.001591472 0.002109233 -0.001043073 14 1 0.000176012 0.000282438 -0.000070633 15 1 0.000143558 0.000163430 -0.000085318 16 1 0.000175747 0.000111026 -0.000081789 17 6 0.004292949 -0.002980541 0.002358838 18 1 0.000383012 -0.000322745 0.000279024 19 1 0.000216087 -0.000169286 0.000175504 20 1 0.000386021 -0.000292465 0.000241069 21 1 0.000424714 -0.000017680 -0.001452657 22 1 -0.001007481 -0.000615193 0.000387509 ------------------------------------------------------------------- Cartesian Forces: Max 0.014015807 RMS 0.003433472 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 = 0.000000056 at pt 27 Maximum DWI gradient std dev = 0.002022692 at pt 71 Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17345 NET REACTION COORDINATE UP TO THIS POINT = 3.64246 # 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 -0.874433 2.446897 -0.041465 2 6 0 -1.806397 1.483452 -0.213247 3 6 0 0.675422 0.928166 -0.770364 4 6 0 0.488696 1.924890 0.119676 5 1 0 -2.796332 1.689823 -0.626632 6 1 0 0.082582 0.836081 -1.693568 7 6 0 1.452074 -0.278266 -0.495360 8 6 0 -1.678546 0.101891 0.350007 9 8 0 1.104638 -1.422393 -0.682521 10 8 0 -1.324128 -0.177792 1.475357 11 8 0 2.623493 0.086252 0.105418 12 8 0 -2.193172 -0.845162 -0.499570 13 6 0 -2.205984 -2.221648 -0.010423 14 1 0 -1.190407 -2.624112 -0.120077 15 1 0 -2.533955 -2.255289 1.033162 16 1 0 -2.917359 -2.705204 -0.686285 17 6 0 3.509516 -0.989029 0.491079 18 1 0 4.449671 -0.468450 0.700757 19 1 0 3.103437 -1.477253 1.383112 20 1 0 3.614431 -1.707131 -0.329675 21 1 0 -1.068150 3.510692 -0.137399 22 1 0 1.144887 2.201602 0.937240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351403 0.000000 3 C 2.289081 2.603488 0.000000 4 C 1.468530 2.360753 1.349258 0.000000 5 H 2.146922 1.092450 3.557226 3.376928 0.000000 6 H 2.498009 2.485695 1.101020 2.153668 3.186750 7 C 3.611810 3.714952 1.460922 2.481987 4.683968 8 C 2.509761 1.497435 2.734800 2.841358 2.173659 9 O 4.393072 4.139840 2.391040 3.496742 4.990649 10 O 3.064632 2.417374 3.203843 3.089575 3.173913 11 O 4.222523 4.655924 2.295820 2.817472 5.699283 12 O 3.575833 2.377818 3.383320 3.905005 2.608849 13 C 4.854823 3.732100 4.336051 4.946918 4.003477 14 H 5.081452 4.154540 4.064833 4.854924 4.630942 15 H 5.100920 4.007625 4.866949 5.238775 4.288084 16 H 5.579739 4.359225 5.110433 5.804184 4.397098 17 C 5.595373 5.904927 3.646774 4.213575 6.941847 18 H 6.115246 6.616926 4.284821 4.664231 7.676240 19 H 5.766439 5.951521 4.039648 4.472998 6.991188 20 H 6.122819 6.291164 3.971998 4.812869 7.261223 21 H 1.085536 2.158811 3.179643 2.237103 2.557641 22 H 2.257363 3.247989 2.181273 1.084236 4.270927 6 7 8 9 10 6 H 0.000000 7 C 2.133772 0.000000 8 C 2.795856 3.264958 0.000000 9 O 2.677223 1.210276 3.337016 0.000000 10 O 3.612320 3.406041 1.212537 3.479135 0.000000 11 O 3.202315 1.366027 4.309015 2.281179 4.186904 12 O 3.071037 3.689066 1.372418 3.352942 2.258530 13 C 4.173754 4.170526 2.409759 3.471418 2.676296 14 H 4.008655 3.553384 2.808977 2.650982 2.923657 15 H 4.882406 4.704617 2.598985 4.108119 2.444425 16 H 4.749208 5.001842 3.238572 4.221621 3.687668 17 C 4.455063 2.389835 5.303395 2.710826 4.999103 18 H 5.148404 3.233025 6.164687 3.743355 5.832774 19 H 4.893163 2.773666 5.140852 2.874899 4.615240 20 H 4.560931 2.597093 5.634726 2.550419 5.475983 21 H 3.301422 4.564632 3.497152 5.417887 4.033785 22 H 3.148697 2.880356 3.567268 3.969709 3.470896 11 12 13 14 15 11 O 0.000000 12 O 4.943056 0.000000 13 C 5.353846 1.460871 0.000000 14 H 4.684309 2.077069 1.097906 0.000000 15 H 5.739581 2.110416 1.094425 1.808621 0.000000 16 H 6.254603 2.004761 1.093924 1.819211 1.818218 17 C 1.445684 5.789882 5.868373 5.013610 6.198452 18 H 1.999263 6.760921 6.919337 6.093532 7.216254 19 H 2.075427 5.656686 5.539496 4.691690 5.701578 20 H 2.094633 5.873679 5.851827 4.896045 6.321428 21 H 5.041227 4.513347 5.845555 6.136046 6.063442 22 H 2.711625 4.742344 5.629524 5.464342 5.779875 16 17 18 19 20 16 H 0.000000 17 C 6.755455 0.000000 18 H 7.823049 1.094924 0.000000 19 H 6.483845 1.094983 1.815389 0.000000 20 H 6.617220 1.095588 1.814868 1.802109 0.000000 21 H 6.508319 6.449612 6.854373 6.677851 7.013502 22 H 6.573768 3.996330 4.255197 4.191503 4.793946 21 22 21 H 0.000000 22 H 2.786772 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3167299 0.7248031 0.5367692 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 425.5032527938 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= -0.000067 -0.000023 0.000204 Rot= 1.000000 -0.000008 -0.000015 0.000009 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.191822553838 A.U. after 12 cycles NFock= 11 Conv=0.56D-08 -V/T= 0.9952 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.12D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.17D-03 Max=2.06D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.78D-04 Max=5.64D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.13D-04 Max=1.37D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.67D-05 Max=2.47D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=5.72D-06 Max=4.59D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.17D-06 Max=8.31D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 49 RMS=1.99D-07 Max=1.58D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=3.11D-08 Max=2.86D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.90D-09 Max=3.43D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003927616 -0.000945271 -0.006310804 2 6 -0.013022945 0.006303032 0.010459992 3 6 0.002940135 -0.002544655 -0.001876812 4 6 -0.004862389 -0.005079381 -0.002190553 5 1 -0.001567539 0.000990226 0.002450436 6 1 0.000219794 -0.000443026 -0.000120660 7 6 0.005828716 -0.000638293 -0.000701475 8 6 -0.006370707 0.003168778 0.001605296 9 8 0.005398084 -0.000262490 -0.000682257 10 8 0.001613141 0.000066241 -0.002102589 11 8 0.007596386 -0.002564739 0.000653014 12 8 -0.000503655 0.003453301 -0.001757554 13 6 0.001635253 0.002208288 -0.001129070 14 1 0.000185573 0.000306534 -0.000082837 15 1 0.000148534 0.000154845 -0.000092464 16 1 0.000186799 0.000113638 -0.000092199 17 6 0.004159204 -0.002917853 0.002292155 18 1 0.000368638 -0.000312188 0.000273028 19 1 0.000205234 -0.000162339 0.000170351 20 1 0.000376663 -0.000288333 0.000236976 21 1 0.000354044 -0.000033753 -0.001325209 22 1 -0.000961347 -0.000572562 0.000323236 ------------------------------------------------------------------- Cartesian Forces: Max 0.013022945 RMS 0.003271289 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 = 0.000000042 at pt 26 Maximum DWI gradient std dev = 0.002018320 at pt 71 Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17345 NET REACTION COORDINATE UP TO THIS POINT = 3.81591 # 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 -0.878102 2.446033 -0.047190 2 6 0 -1.818263 1.489157 -0.203638 3 6 0 0.678007 0.925740 -0.772123 4 6 0 0.484100 1.920223 0.117538 5 1 0 -2.813784 1.700677 -0.600323 6 1 0 0.085093 0.831164 -1.695056 7 6 0 1.457443 -0.278865 -0.495954 8 6 0 -1.684474 0.104845 0.351574 9 8 0 1.108544 -1.422632 -0.683004 10 8 0 -1.323051 -0.177765 1.473964 11 8 0 2.628798 0.084466 0.105835 12 8 0 -2.193616 -0.842651 -0.500754 13 6 0 -2.204418 -2.219515 -0.011533 14 1 0 -1.188261 -2.620528 -0.121083 15 1 0 -2.532258 -2.253601 1.032078 16 1 0 -2.915195 -2.703910 -0.687388 17 6 0 3.513383 -0.991754 0.493212 18 1 0 4.453743 -0.471905 0.703795 19 1 0 3.105682 -1.479043 1.385004 20 1 0 3.618613 -1.710350 -0.327035 21 1 0 -1.064562 3.510527 -0.151678 22 1 0 1.134393 2.195415 0.940651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350552 0.000000 3 C 2.293097 2.621446 0.000000 4 C 1.469423 2.364286 1.348367 0.000000 5 H 2.146713 1.092319 3.580872 3.382242 0.000000 6 H 2.500202 2.506002 1.101043 2.151918 3.218381 7 C 3.616798 3.733846 1.461117 2.481886 4.708807 8 C 2.508069 1.497491 2.741875 2.837795 2.174426 9 O 4.395177 4.156261 2.389174 3.493633 5.014633 10 O 3.065323 2.416240 3.204195 3.083381 3.170725 11 O 4.230693 4.673894 2.298725 2.823096 5.721232 12 O 3.570958 2.380441 3.383351 3.896911 2.619740 13 C 4.850539 3.733667 4.333532 4.937835 4.010724 14 H 5.076583 4.158513 4.059905 4.844806 4.641638 15 H 5.097804 4.005624 4.865095 5.230258 4.287226 16 H 5.575080 4.361088 5.108096 5.795319 4.406615 17 C 5.603173 5.921737 3.649275 4.218684 6.962617 18 H 6.124289 6.633797 4.288115 4.671621 7.696609 19 H 5.773035 5.964833 4.041012 4.475955 7.006584 20 H 6.129786 6.309651 3.974196 4.817040 7.285981 21 H 1.085741 2.157939 3.178463 2.236045 2.556681 22 H 2.255831 3.244438 2.180358 1.084494 4.267021 6 7 8 9 10 6 H 0.000000 7 C 2.133859 0.000000 8 C 2.801357 3.276764 0.000000 9 O 2.674190 1.210339 3.347310 0.000000 10 O 3.611578 3.409098 1.212541 3.480640 0.000000 11 O 3.204871 1.366100 4.320314 2.281399 4.190185 12 O 3.069288 3.694335 1.372384 3.357656 2.258200 13 C 4.169263 4.172531 2.409324 3.472984 2.674370 14 H 4.001625 3.552980 2.810212 2.650665 2.920519 15 H 4.878889 4.706610 2.596939 4.109434 2.442650 16 H 4.744879 5.003745 3.237781 4.222816 3.686160 17 C 4.456985 2.390302 5.314160 2.711529 5.001553 18 H 5.151464 3.233338 6.175307 3.743989 5.835326 19 H 4.893647 2.774008 5.149978 2.875482 4.616807 20 H 4.562514 2.597756 5.646076 2.551459 5.478362 21 H 3.298895 4.564924 3.498031 5.416710 4.038939 22 H 3.147882 2.879281 3.558582 3.965752 3.457664 11 12 13 14 15 11 O 0.000000 12 O 4.948047 0.000000 13 C 5.355566 1.461235 0.000000 14 H 4.683847 2.077435 1.097902 0.000000 15 H 5.741165 2.110695 1.094424 1.808519 0.000000 16 H 6.256205 2.004943 1.093902 1.819328 1.818236 17 C 1.445960 5.794828 5.869873 5.013553 6.199387 18 H 1.999383 6.765780 6.920763 6.093375 7.217092 19 H 2.075633 5.660710 5.540377 4.691400 5.701830 20 H 2.094868 5.879208 5.853759 4.896620 6.322620 21 H 5.044315 4.510740 5.843997 6.132379 6.064700 22 H 2.717770 4.731082 5.616576 5.451175 5.765972 16 17 18 19 20 16 H 0.000000 17 C 6.756620 0.000000 18 H 7.824225 1.094927 0.000000 19 H 6.484294 1.094972 1.815390 0.000000 20 H 6.618737 1.095564 1.814882 1.802132 0.000000 21 H 6.506232 6.453216 6.858812 6.681926 7.015728 22 H 6.561484 4.002230 4.264832 4.193456 4.799311 21 22 21 H 0.000000 22 H 2.785337 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3181022 0.7226443 0.5357938 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 425.3572685706 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= -0.000055 -0.000024 0.000192 Rot= 1.000000 -0.000008 -0.000012 0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.193224491692 A.U. after 11 cycles NFock= 10 Conv=0.96D-08 -V/T= 0.9951 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.12D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.17D-03 Max=2.01D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.75D-04 Max=5.56D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.12D-04 Max=1.34D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.62D-05 Max=2.42D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=5.63D-06 Max=4.49D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.15D-06 Max=7.98D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 49 RMS=1.96D-07 Max=1.55D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=3.05D-08 Max=2.81D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.82D-09 Max=3.44D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003898915 -0.000915637 -0.005808181 2 6 -0.012082594 0.005843126 0.009824502 3 6 0.002530173 -0.002577789 -0.001832910 4 6 -0.004847379 -0.004774924 -0.002309535 5 1 -0.001416244 0.000916138 0.002264642 6 1 0.000229330 -0.000429845 -0.000145003 7 6 0.005518436 -0.000629165 -0.000559931 8 6 -0.006149211 0.003077856 0.001727663 9 8 0.005593052 -0.000406346 -0.000676631 10 8 0.001413729 0.000018503 -0.001854954 11 8 0.007344030 -0.002465191 0.000524021 12 8 -0.000744624 0.003613504 -0.001575060 13 6 0.001671323 0.002293595 -0.001216161 14 1 0.000194151 0.000328999 -0.000095344 15 1 0.000152606 0.000144572 -0.000099845 16 1 0.000197116 0.000116128 -0.000103358 17 6 0.004007302 -0.002837232 0.002215055 18 1 0.000353289 -0.000300985 0.000265798 19 1 0.000193424 -0.000154636 0.000164206 20 1 0.000365045 -0.000282315 0.000231471 21 1 0.000289826 -0.000046818 -0.001205046 22 1 -0.000913866 -0.000531540 0.000264605 ------------------------------------------------------------------- Cartesian Forces: Max 0.012082594 RMS 0.003114095 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 = 0.000000030 at pt 26 Maximum DWI gradient std dev = 0.002007719 at pt 71 Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17345 NET REACTION COORDINATE UP TO THIS POINT = 3.98936 # 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 -0.881945 2.445147 -0.052754 2 6 0 -1.829902 1.494740 -0.194109 3 6 0 0.680356 0.923146 -0.773935 4 6 0 0.479272 1.915583 0.115172 5 1 0 -2.830487 1.711279 -0.574650 6 1 0 0.087823 0.826102 -1.696874 7 6 0 1.462819 -0.279492 -0.496452 8 6 0 -1.690506 0.107874 0.353342 9 8 0 1.112809 -1.422990 -0.683508 10 8 0 -1.322062 -0.177769 1.472678 11 8 0 2.634214 0.082657 0.106182 12 8 0 -2.194266 -0.839882 -0.501865 13 6 0 -2.202731 -2.217181 -0.012795 14 1 0 -1.185894 -2.616482 -0.122297 15 1 0 -2.530420 -2.251948 1.030843 16 1 0 -2.912790 -2.702514 -0.688692 17 6 0 3.517312 -0.994547 0.495387 18 1 0 4.457864 -0.475423 0.706916 19 1 0 3.107911 -1.480841 1.386927 20 1 0 3.622887 -1.713672 -0.324316 21 1 0 -1.061486 3.510192 -0.165395 22 1 0 1.123860 2.189349 0.943587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349770 0.000000 3 C 2.297253 2.638998 0.000000 4 C 1.470221 2.367499 1.347545 0.000000 5 H 2.146568 1.092186 3.603732 3.387049 0.000000 6 H 2.502976 2.526470 1.101058 2.150282 3.249532 7 C 3.621939 3.752508 1.461364 2.481895 4.733049 8 C 2.506298 1.497508 2.748892 2.834162 2.175232 9 O 4.397656 4.172794 2.387373 3.490749 5.038361 10 O 3.065996 2.415236 3.204522 3.077296 3.167870 11 O 4.239102 4.691746 2.301866 2.829041 5.742725 12 O 3.565853 2.382842 3.383156 3.888590 2.630304 13 C 4.845965 3.735001 4.330494 4.928413 4.017781 14 H 5.071224 4.161977 4.054194 4.834127 4.651756 15 H 5.094541 4.003611 4.862873 5.221591 4.286586 16 H 5.570203 4.362819 5.105230 5.786112 4.416033 17 C 5.611187 5.938405 3.651992 4.224110 6.982910 18 H 6.133545 6.650518 4.291676 4.679344 7.716484 19 H 5.779707 5.977939 4.042463 4.479152 7.021538 20 H 6.137021 6.328015 3.976614 4.821510 7.310198 21 H 1.085930 2.157159 3.177600 2.235046 2.555961 22 H 2.254192 3.240609 2.179414 1.084764 4.262681 6 7 8 9 10 6 H 0.000000 7 C 2.134001 0.000000 8 C 2.807435 3.288717 0.000000 9 O 2.671315 1.210407 3.358151 0.000000 10 O 3.611315 3.412240 1.212541 3.482572 0.000000 11 O 3.207464 1.366194 4.331850 2.281503 4.193716 12 O 3.067814 3.699776 1.372368 3.362998 2.257865 13 C 4.164652 4.174304 2.408799 3.474680 2.672342 14 H 3.994125 3.552069 2.811224 2.650173 2.917158 15 H 4.875452 4.708415 2.594845 4.110874 2.440812 16 H 4.740384 5.005391 3.236988 4.224056 3.684599 17 C 4.458942 2.390814 5.325118 2.712009 5.004175 18 H 5.154554 3.233694 6.186089 3.744403 5.838025 19 H 4.894154 2.774290 5.159179 2.875844 4.618443 20 H 4.564103 2.598538 5.657685 2.552255 5.480941 21 H 3.297071 4.565459 3.498646 5.415929 4.043790 22 H 3.147038 2.878156 3.549871 3.961888 3.444665 11 12 13 14 15 11 O 0.000000 12 O 4.953284 0.000000 13 C 5.357186 1.461579 0.000000 14 H 4.683031 2.077786 1.097902 0.000000 15 H 5.742719 2.110953 1.094427 1.808416 0.000000 16 H 6.257655 2.005137 1.093877 1.819443 1.818245 17 C 1.446275 5.800049 5.871284 5.013218 6.200229 18 H 1.999508 6.770880 6.922082 6.092924 7.217831 19 H 2.075867 5.664932 5.541149 4.690863 5.701945 20 H 2.095138 5.885092 5.855629 4.896963 6.323716 21 H 5.047766 4.507721 5.841963 6.128089 6.065559 22 H 2.724072 4.719697 5.603426 5.437562 5.752086 16 17 18 19 20 16 H 0.000000 17 C 6.757618 0.000000 18 H 7.825227 1.094930 0.000000 19 H 6.484560 1.094958 1.815393 0.000000 20 H 6.620094 1.095537 1.814907 1.802155 0.000000 21 H 6.503759 6.457143 6.863619 6.686104 7.018359 22 H 6.548984 4.008328 4.274646 4.195629 4.804819 21 22 21 H 0.000000 22 H 2.783919 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3195532 0.7204359 0.5348131 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 425.2104374015 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= -0.000043 -0.000025 0.000179 Rot= 1.000000 -0.000009 -0.000010 0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.194549984881 A.U. after 11 cycles NFock= 10 Conv=0.44D-08 -V/T= 0.9951 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.10D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.17D-03 Max=1.97D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.73D-04 Max=5.49D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.11D-04 Max=1.30D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.57D-05 Max=2.37D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=5.54D-06 Max=4.39D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.13D-06 Max=7.58D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 48 RMS=1.93D-07 Max=1.52D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=3.00D-08 Max=2.75D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.74D-09 Max=3.45D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003854935 -0.000892169 -0.005329716 2 6 -0.011195514 0.005400587 0.009194618 3 6 0.002169073 -0.002597842 -0.001779959 4 6 -0.004794525 -0.004490624 -0.002400765 5 1 -0.001278378 0.000843902 0.002085450 6 1 0.000232403 -0.000419609 -0.000161601 7 6 0.005221378 -0.000622646 -0.000439812 8 6 -0.005898099 0.002975956 0.001828056 9 8 0.005756726 -0.000546444 -0.000664209 10 8 0.001208937 -0.000017359 -0.001607787 11 8 0.007076036 -0.002349754 0.000405204 12 8 -0.000984479 0.003752487 -0.001382824 13 6 0.001699454 0.002363173 -0.001303660 14 1 0.000201638 0.000349490 -0.000107989 15 1 0.000155757 0.000132708 -0.000107423 16 1 0.000206592 0.000118378 -0.000115149 17 6 0.003841173 -0.002740602 0.002129302 18 1 0.000337264 -0.000289267 0.000257518 19 1 0.000180942 -0.000146294 0.000157221 20 1 0.000351534 -0.000274574 0.000224722 21 1 0.000232398 -0.000057268 -0.001092747 22 1 -0.000865377 -0.000492229 0.000211549 ------------------------------------------------------------------- Cartesian Forces: Max 0.011195514 RMS 0.002962449 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 = 0.000000021 at pt 25 Maximum DWI gradient std dev = 0.001990913 at pt 71 Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17345 NET REACTION COORDINATE UP TO THIS POINT = 4.16281 # 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 -0.885956 2.444232 -0.058151 2 6 0 -1.841311 1.500189 -0.184688 3 6 0 0.682482 0.920386 -0.775793 4 6 0 0.474237 1.910965 0.112588 5 1 0 -2.846470 1.721599 -0.549665 6 1 0 0.090717 0.820861 -1.698969 7 6 0 1.468200 -0.280149 -0.496863 8 6 0 -1.696614 0.110967 0.355307 9 8 0 1.117441 -1.423479 -0.684029 10 8 0 -1.321180 -0.177797 1.471512 11 8 0 2.639727 0.080840 0.106460 12 8 0 -2.195144 -0.836851 -0.502885 13 6 0 -2.200919 -2.214647 -0.014223 14 1 0 -1.183299 -2.611958 -0.123742 15 1 0 -2.528442 -2.250358 1.029441 16 1 0 -2.910130 -2.701011 -0.690224 17 6 0 3.521289 -0.997393 0.497594 18 1 0 4.462019 -0.478994 0.710108 19 1 0 3.110110 -1.482636 1.388871 20 1 0 3.627229 -1.717081 -0.321532 21 1 0 -1.058906 3.509698 -0.178546 22 1 0 1.113323 2.183411 0.946053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349049 0.000000 3 C 2.301546 2.656146 0.000000 4 C 1.470935 2.370416 1.346786 0.000000 5 H 2.146486 1.092051 3.625821 3.391391 0.000000 6 H 2.506293 2.547011 1.101066 2.148756 3.280137 7 C 3.627226 3.770931 1.461657 2.482010 4.756696 8 C 2.504444 1.497487 2.755838 2.830459 2.176069 9 O 4.400512 4.189437 2.385647 3.488097 5.061833 10 O 3.066648 2.414368 3.204848 3.071339 3.165340 11 O 4.247723 4.709460 2.305214 2.835267 5.763761 12 O 3.560516 2.384995 3.382765 3.880064 2.640470 13 C 4.841096 3.736092 4.326941 4.918659 4.024608 14 H 5.065350 4.164906 4.047686 4.822873 4.661251 15 H 5.091149 4.001607 4.860300 5.212802 4.286159 16 H 5.565099 4.364404 5.101833 5.776570 4.425301 17 C 5.619381 5.954906 3.654890 4.229811 7.002716 18 H 6.142989 6.667069 4.295471 4.687360 7.735868 19 H 5.786424 5.990818 4.043966 4.482549 7.036042 20 H 6.144488 6.346218 3.979211 4.826234 7.333849 21 H 1.086105 2.156461 3.177054 2.234108 2.555467 22 H 2.252458 3.236546 2.178442 1.085045 4.257981 6 7 8 9 10 6 H 0.000000 7 C 2.134184 0.000000 8 C 2.813992 3.300790 0.000000 9 O 2.668581 1.210481 3.369517 0.000000 10 O 3.611471 3.415497 1.212539 3.484961 0.000000 11 O 3.210086 1.366304 4.343579 2.281491 4.197504 12 O 3.066560 3.705407 1.372365 3.369000 2.257524 13 C 4.159840 4.175842 2.408185 3.476506 2.670227 14 H 3.986063 3.550633 2.811992 2.649492 2.913587 15 H 4.872022 4.710039 2.592730 4.112440 2.438938 16 H 4.735634 5.006769 3.236198 4.225335 3.682999 17 C 4.460915 2.391351 5.336218 2.712244 5.006971 18 H 5.157670 3.234080 6.196991 3.744579 5.840877 19 H 4.894648 2.774497 5.168406 2.875959 4.620147 20 H 4.565676 2.599408 5.669495 2.552772 5.483717 21 H 3.295932 4.566239 3.499006 5.415555 4.048345 22 H 3.146173 2.876990 3.541151 3.958135 3.431940 11 12 13 14 15 11 O 0.000000 12 O 4.958774 0.000000 13 C 5.358701 1.461898 0.000000 14 H 4.681846 2.078120 1.097907 0.000000 15 H 5.744245 2.111187 1.094432 1.808313 0.000000 16 H 6.258939 2.005341 1.093850 1.819555 1.818247 17 C 1.446626 5.805544 5.872591 5.012587 6.200970 18 H 1.999639 6.776226 6.923286 6.092163 7.218466 19 H 2.076125 5.669347 5.541799 4.690066 5.701916 20 H 2.095438 5.891326 5.857416 4.897051 6.324697 21 H 5.051552 4.504301 5.839462 6.123165 6.066054 22 H 2.730500 4.708223 5.590102 5.423513 5.738267 16 17 18 19 20 16 H 0.000000 17 C 6.758431 0.000000 18 H 7.826039 1.094930 0.000000 19 H 6.484625 1.094944 1.815399 0.000000 20 H 6.621263 1.095510 1.814942 1.802180 0.000000 21 H 6.500904 6.461364 6.868770 6.690358 7.021362 22 H 6.536295 4.014590 4.284605 4.197993 4.810440 21 22 21 H 0.000000 22 H 2.782506 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3210881 0.7181799 0.5338287 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 425.0631497648 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= -0.000032 -0.000026 0.000165 Rot= 1.000000 -0.000010 -0.000008 0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.195802472431 A.U. after 11 cycles NFock= 10 Conv=0.29D-08 -V/T= 0.9951 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.10D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.16D-03 Max=1.92D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.70D-04 Max=5.42D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.10D-04 Max=1.27D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.53D-05 Max=2.32D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=5.45D-06 Max=4.28D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.11D-06 Max=7.12D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 49 RMS=1.90D-07 Max=1.49D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.96D-08 Max=2.70D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.67D-09 Max=3.45D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003793285 -0.000873930 -0.004879306 2 6 -0.010361218 0.004977817 0.008577033 3 6 0.001851045 -0.002606736 -0.001718853 4 6 -0.004707481 -0.004225896 -0.002464695 5 1 -0.001153297 0.000774385 0.001914354 6 1 0.000230321 -0.000411311 -0.000171721 7 6 0.004937888 -0.000618274 -0.000340469 8 6 -0.005627282 0.002865729 0.001908345 9 8 0.005888709 -0.000680622 -0.000646048 10 8 0.001002522 -0.000041309 -0.001363555 11 8 0.006795755 -0.002220348 0.000297202 12 8 -0.001219904 0.003867563 -0.001184969 13 6 0.001719523 0.002415479 -0.001390797 14 1 0.000207945 0.000367719 -0.000120598 15 1 0.000157988 0.000119391 -0.000115153 16 1 0.000215142 0.000120280 -0.000127432 17 6 0.003664575 -0.002629855 0.002036616 18 1 0.000320827 -0.000277109 0.000248366 19 1 0.000168075 -0.000137420 0.000149556 20 1 0.000336520 -0.000265283 0.000216907 21 1 0.000181906 -0.000065481 -0.000988746 22 1 -0.000816273 -0.000454790 0.000163964 ------------------------------------------------------------------- Cartesian Forces: Max 0.010361218 RMS 0.002816748 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 = 0.000000014 at pt 24 Maximum DWI gradient std dev = 0.001968434 at pt 71 Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17345 NET REACTION COORDINATE UP TO THIS POINT = 4.33626 # 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 -0.890121 2.443283 -0.063378 2 6 0 -1.852486 1.505496 -0.175398 3 6 0 0.684398 0.917459 -0.777687 4 6 0 0.469021 1.906363 0.109796 5 1 0 -2.861761 1.731612 -0.525414 6 1 0 0.093724 0.815415 -1.701289 7 6 0 1.473587 -0.280842 -0.497197 8 6 0 -1.702770 0.114116 0.357466 9 8 0 1.122442 -1.424105 -0.684563 10 8 0 -1.320419 -0.177842 1.470483 11 8 0 2.645323 0.079031 0.106668 12 8 0 -2.196269 -0.833556 -0.503798 13 6 0 -2.198983 -2.211916 -0.015832 14 1 0 -1.180473 -2.606942 -0.125439 15 1 0 -2.526325 -2.248862 1.027854 16 1 0 -2.907209 -2.699398 -0.692014 17 6 0 3.525297 -1.000275 0.499824 18 1 0 4.466198 -0.482610 0.713361 19 1 0 3.112264 -1.484415 1.390823 20 1 0 3.631618 -1.720556 -0.318695 21 1 0 -1.056798 3.509057 -0.191136 22 1 0 1.102818 2.177609 0.948057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348384 0.000000 3 C 2.305968 2.672887 0.000000 4 C 1.471577 2.373062 1.346085 0.000000 5 H 2.146466 1.091914 3.647154 3.395312 0.000000 6 H 2.510112 2.567546 1.101068 2.147335 3.310135 7 C 3.632654 3.789105 1.461992 2.482229 4.779750 8 C 2.502504 1.497430 2.762699 2.826688 2.176931 9 O 4.403745 4.206187 2.384005 3.485683 5.085052 10 O 3.067275 2.413637 3.205190 3.065529 3.163124 11 O 4.256521 4.727013 2.308738 2.841732 5.784335 12 O 3.554949 2.386880 3.382205 3.871359 2.650176 13 C 4.835933 3.736933 4.322880 4.908589 4.031173 14 H 5.058945 4.167282 4.040368 4.811038 4.670092 15 H 5.087648 3.999634 4.857397 5.203923 4.285945 16 H 5.559765 4.365829 5.097905 5.766703 4.434373 17 C 5.627717 5.971211 3.657929 4.235739 7.022025 18 H 6.152588 6.683430 4.299469 4.695627 7.754762 19 H 5.793151 6.003446 4.045487 4.486105 7.050090 20 H 6.152144 6.364224 3.981947 4.831166 7.356913 21 H 1.086268 2.155835 3.176820 2.233229 2.555180 22 H 2.250642 3.232292 2.177440 1.085336 4.252990 6 7 8 9 10 6 H 0.000000 7 C 2.134394 0.000000 8 C 2.820937 3.312957 0.000000 9 O 2.665979 1.210562 3.381386 0.000000 10 O 3.611993 3.418894 1.212533 3.487830 0.000000 11 O 3.212729 1.366429 4.355461 2.281367 4.201557 12 O 3.065478 3.711250 1.372370 3.375687 2.257180 13 C 4.154756 4.177143 2.407489 3.478463 2.668045 14 H 3.977361 3.548658 2.812498 2.648610 2.909825 15 H 4.868538 4.711494 2.590623 4.114133 2.437058 16 H 4.730554 5.007868 3.235420 4.226643 3.681378 17 C 4.462883 2.391892 5.347412 2.712216 5.009943 18 H 5.160808 3.234484 6.207972 3.744504 5.843890 19 H 4.895096 2.774612 5.177613 2.875805 4.621921 20 H 4.567211 2.600334 5.681453 2.552980 5.486692 21 H 3.295447 4.567259 3.499124 5.415593 4.052615 22 H 3.145295 2.875797 3.532439 3.954513 3.419525 11 12 13 14 15 11 O 0.000000 12 O 4.964524 0.000000 13 C 5.360107 1.462188 0.000000 14 H 4.680282 2.078436 1.097917 0.000000 15 H 5.745747 2.111394 1.094440 1.808210 0.000000 16 H 6.260046 2.005549 1.093821 1.819663 1.818241 17 C 1.447006 5.811314 5.873785 5.011646 6.201605 18 H 1.999776 6.781822 6.924367 6.091081 7.218998 19 H 2.076404 5.673952 5.542317 4.688998 5.701737 20 H 2.095764 5.897906 5.859101 4.896860 6.325548 21 H 5.055637 4.500493 5.836509 6.117602 6.066224 22 H 2.737021 4.696698 5.576638 5.409042 5.724569 16 17 18 19 20 16 H 0.000000 17 C 6.759040 0.000000 18 H 7.826644 1.094929 0.000000 19 H 6.484477 1.094928 1.815408 0.000000 20 H 6.622217 1.095483 1.814986 1.802205 0.000000 21 H 6.497677 6.465840 6.874228 6.694657 7.024697 22 H 6.523446 4.020977 4.294668 4.200516 4.816137 21 22 21 H 0.000000 22 H 2.781089 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3227108 0.7158790 0.5328417 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 424.9157532219 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= -0.000021 -0.000027 0.000150 Rot= 1.000000 -0.000010 -0.000005 0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.196985526786 A.U. after 11 cycles NFock= 10 Conv=0.30D-08 -V/T= 0.9950 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.09D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.16D-03 Max=1.87D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.68D-04 Max=5.35D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.24D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.48D-05 Max=2.28D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=5.37D-06 Max=4.17D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.10D-06 Max=6.62D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 49 RMS=1.87D-07 Max=1.46D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.92D-08 Max=2.68D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.60D-09 Max=3.43D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003712593 -0.000859987 -0.004459623 2 6 -0.009578359 0.004576984 0.007977527 3 6 0.001570934 -0.002606154 -0.001650744 4 6 -0.004590018 -0.003980023 -0.002502458 5 1 -0.001040165 0.000708324 0.001752420 6 1 0.000224158 -0.000404181 -0.000176477 7 6 0.004667803 -0.000615545 -0.000260585 8 6 -0.005345712 0.002749541 0.001970506 9 8 0.005989031 -0.000806968 -0.000623345 10 8 0.000797691 -0.000053746 -0.001124553 11 8 0.006506213 -0.002079203 0.000200283 12 8 -0.001447700 0.003956749 -0.000985298 13 6 0.001731529 0.002449503 -0.001476728 14 1 0.000213004 0.000383470 -0.000133003 15 1 0.000159322 0.000104787 -0.000122982 16 1 0.000222694 0.000121742 -0.000140047 17 6 0.003481077 -0.002506822 0.001938644 18 1 0.000304204 -0.000264545 0.000238509 19 1 0.000155100 -0.000128116 0.000141373 20 1 0.000320400 -0.000254615 0.000208213 21 1 0.000138322 -0.000071822 -0.000893318 22 1 -0.000766935 -0.000419372 0.000121687 ------------------------------------------------------------------- Cartesian Forces: Max 0.009578359 RMS 0.002677237 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 = 0.000000008 at pt 23 Maximum DWI gradient std dev = 0.001940949 at pt 71 Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17345 NET REACTION COORDINATE UP TO THIS POINT = 4.50971 # 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 -0.894425 2.442293 -0.068433 2 6 0 -1.863422 1.510654 -0.166260 3 6 0 0.686115 0.914365 -0.779610 4 6 0 0.463653 1.901772 0.106811 5 1 0 -2.876390 1.741300 -0.501929 6 1 0 0.096796 0.809744 -1.703786 7 6 0 1.478978 -0.281574 -0.497467 8 6 0 -1.708952 0.117311 0.359816 9 8 0 1.127813 -1.424877 -0.685107 10 8 0 -1.319793 -0.177895 1.469602 11 8 0 2.650988 0.077246 0.106807 12 8 0 -2.197658 -0.829999 -0.504588 13 6 0 -2.196924 -2.208994 -0.017637 14 1 0 -1.177413 -2.601429 -0.127410 15 1 0 -2.524071 -2.247492 1.026064 16 1 0 -2.904017 -2.697675 -0.694090 17 6 0 3.529321 -1.003174 0.502066 18 1 0 4.470389 -0.486259 0.716662 19 1 0 3.114362 -1.486165 1.392773 20 1 0 3.636032 -1.724077 -0.315819 21 1 0 -1.055129 3.508277 -0.203179 22 1 0 1.092386 2.171948 0.949609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347767 0.000000 3 C 2.310507 2.689219 0.000000 4 C 1.472158 2.375462 1.345439 0.000000 5 H 2.146507 1.091776 3.667747 3.398853 0.000000 6 H 2.514381 2.587995 1.101065 2.146014 3.339475 7 C 3.638209 3.807022 1.462363 2.482547 4.802215 8 C 2.500479 1.497339 2.769464 2.822858 2.177810 9 O 4.407350 4.223036 2.382453 3.483510 5.108020 10 O 3.067878 2.413043 3.205566 3.059885 3.161208 11 O 4.265456 4.744378 2.312407 2.848391 5.804441 12 O 3.549161 2.388480 3.381507 3.862507 2.659373 13 C 4.830481 3.737525 4.318319 4.898220 4.037454 14 H 5.051998 4.169094 4.032233 4.798622 4.678256 15 H 5.084069 3.997719 4.854183 5.194990 4.285949 16 H 5.554203 4.367090 5.093446 5.756523 4.443218 17 C 5.636154 5.987292 3.661074 4.241846 7.040828 18 H 6.162306 6.699580 4.303638 4.704098 7.773168 19 H 5.799852 6.015800 4.046996 4.489775 7.063677 20 H 6.159942 6.381994 3.984782 4.836258 7.379371 21 H 1.086418 2.155272 3.176883 2.232409 2.555083 22 H 2.248758 3.227890 2.176411 1.085636 4.247775 6 7 8 9 10 6 H 0.000000 7 C 2.134621 0.000000 8 C 2.828188 3.325198 0.000000 9 O 2.663501 1.210649 3.393736 0.000000 10 O 3.612831 3.422460 1.212525 3.491204 0.000000 11 O 3.215385 1.366567 4.367459 2.281133 4.205878 12 O 3.064532 3.717321 1.372379 3.383079 2.256837 13 C 4.149341 4.178210 2.406716 3.480550 2.665821 14 H 3.967955 3.546137 2.812733 2.647520 2.905896 15 H 4.864949 4.712790 2.588551 4.115952 2.435209 16 H 4.725077 5.008678 3.234662 4.227972 3.679758 17 C 4.464827 2.392421 5.358658 2.711910 5.013094 18 H 5.163962 3.234895 6.218994 3.744166 5.847069 19 H 4.895466 2.774622 5.186761 2.875364 4.623765 20 H 4.568686 2.601287 5.693509 2.552853 5.489864 21 H 3.295578 4.568509 3.499014 5.416041 4.056613 22 H 3.144408 2.874587 3.523759 3.951038 3.407457 11 12 13 14 15 11 O 0.000000 12 O 4.970540 0.000000 13 C 5.361402 1.462446 0.000000 14 H 4.678334 2.078731 1.097933 0.000000 15 H 5.747233 2.111570 1.094450 1.808110 0.000000 16 H 6.260967 2.005758 1.093791 1.819767 1.818228 17 C 1.447413 5.817355 5.874859 5.010389 6.202133 18 H 1.999920 6.787669 6.925321 6.089669 7.219428 19 H 2.076699 5.678740 5.542697 4.687654 5.701406 20 H 2.096113 5.904824 5.860668 4.896376 6.326254 21 H 5.059977 4.496316 5.833122 6.111399 6.066111 22 H 2.743598 4.685164 5.563072 5.394171 5.711047 16 17 18 19 20 16 H 0.000000 17 C 6.759435 0.000000 18 H 7.827033 1.094926 0.000000 19 H 6.484107 1.094911 1.815420 0.000000 20 H 6.622932 1.095456 1.815038 1.802229 0.000000 21 H 6.494091 6.470528 6.879954 6.698968 7.028315 22 H 6.510469 4.027449 4.304792 4.203163 4.821873 21 22 21 H 0.000000 22 H 2.779661 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3244232 0.7135363 0.5318535 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 424.7685487222 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= -0.000011 -0.000028 0.000134 Rot= 1.000000 -0.000012 -0.000003 0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.198102776897 A.U. after 11 cycles NFock= 10 Conv=0.89D-08 -V/T= 0.9950 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.09D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.16D-03 Max=1.83D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.66D-04 Max=5.29D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.08D-04 Max=1.22D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.45D-05 Max=2.24D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=5.30D-06 Max=4.06D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.08D-06 Max=6.33D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 48 RMS=1.84D-07 Max=1.43D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.88D-08 Max=2.66D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.54D-09 Max=3.41D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003612467 -0.000849446 -0.004072187 2 6 -0.008845017 0.004199914 0.007400901 3 6 0.001324205 -0.002597546 -0.001576953 4 6 -0.004445956 -0.003752177 -0.002515729 5 1 -0.000938036 0.000646305 0.001600336 6 1 0.000214806 -0.000397659 -0.000176852 7 6 0.004410633 -0.000613995 -0.000198356 8 6 -0.005061165 0.002629493 0.002016516 9 8 0.006058102 -0.000923898 -0.000597377 10 8 0.000597063 -0.000055481 -0.000892882 11 8 0.006210137 -0.001928772 0.000114405 12 8 -0.001664857 0.004018834 -0.000787198 13 6 0.001735596 0.002464830 -0.001560556 14 1 0.000216773 0.000396595 -0.000145038 15 1 0.000159800 0.000089100 -0.000130847 16 1 0.000229195 0.000122705 -0.000152825 17 6 0.003294001 -0.002373266 0.001836963 18 1 0.000287593 -0.000251577 0.000228104 19 1 0.000142287 -0.000118473 0.000132830 20 1 0.000303567 -0.000242748 0.000198821 21 1 0.000101470 -0.000076632 -0.000806579 22 1 -0.000717732 -0.000386105 0.000084503 ------------------------------------------------------------------- Cartesian Forces: Max 0.008845017 RMS 0.002544031 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 = 0.000000006 at pt 74 Maximum DWI gradient std dev = 0.001909333 at pt 71 Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17345 NET REACTION COORDINATE UP TO THIS POINT = 4.68316 # 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 -0.898845 2.441256 -0.073321 2 6 0 -1.874113 1.515659 -0.157294 3 6 0 0.687642 0.911102 -0.781550 4 6 0 0.458165 1.897188 0.103649 5 1 0 -2.890381 1.750656 -0.479236 6 1 0 0.099889 0.803835 -1.706414 7 6 0 1.484372 -0.282347 -0.497685 8 6 0 -1.715143 0.120542 0.362353 9 8 0 1.133551 -1.425801 -0.685657 10 8 0 -1.319317 -0.177950 1.468884 11 8 0 2.656705 0.075501 0.106878 12 8 0 -2.199328 -0.826187 -0.505239 13 6 0 -2.194743 -2.205893 -0.019652 14 1 0 -1.174121 -2.595417 -0.129674 15 1 0 -2.521686 -2.246285 1.024055 16 1 0 -2.900550 -2.695841 -0.696480 17 6 0 3.533345 -1.006070 0.504310 18 1 0 4.474579 -0.489925 0.719999 19 1 0 3.116394 -1.487873 1.394709 20 1 0 3.640451 -1.727620 -0.312918 21 1 0 -1.053860 3.507367 -0.214696 22 1 0 1.082064 2.166432 0.950723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347194 0.000000 3 C 2.315145 2.705138 0.000000 4 C 1.472686 2.377641 1.344843 0.000000 5 H 2.146604 1.091636 3.687613 3.402056 0.000000 6 H 2.519049 2.608285 1.101060 2.144787 3.368108 7 C 3.643875 3.824672 1.462764 2.482958 4.824096 8 C 2.498373 1.497216 2.776126 2.818983 2.178699 9 O 4.411317 4.239976 2.380997 3.481581 5.130742 10 O 3.068458 2.412585 3.205990 3.054424 3.159578 11 O 4.274484 4.761529 2.316192 2.855195 5.824074 12 O 3.543162 2.389785 3.380697 3.853542 2.668024 13 C 4.824752 3.737873 4.313269 4.887576 4.043440 14 H 5.044505 4.170335 4.023280 4.785635 4.685732 15 H 5.080442 3.995892 4.850679 5.186041 4.286182 16 H 5.548416 4.368183 5.088457 5.746050 4.451813 17 C 5.644646 6.003119 3.664289 4.248079 7.059119 18 H 6.172104 6.715497 4.307948 4.712725 7.791084 19 H 5.806489 6.027859 4.048460 4.493513 7.076799 20 H 6.167832 6.399492 3.987676 4.841458 7.401205 21 H 1.086558 2.154764 3.177222 2.231645 2.555156 22 H 2.246819 3.223382 2.175360 1.085945 4.242402 6 7 8 9 10 6 H 0.000000 7 C 2.134856 0.000000 8 C 2.835671 3.337496 0.000000 9 O 2.661142 1.210742 3.406546 0.000000 10 O 3.613941 3.426217 1.212512 3.495103 0.000000 11 O 3.218044 1.366717 4.379538 2.280793 4.210469 12 O 3.063689 3.723636 1.372387 3.391190 2.256500 13 C 4.143545 4.179047 2.405877 3.482764 2.663581 14 H 3.957793 3.543065 2.812691 2.646218 2.901830 15 H 4.861208 4.713942 2.586548 4.117896 2.433428 16 H 4.719145 5.009193 3.233935 4.229313 3.678163 17 C 4.466730 2.392919 5.369919 2.711312 5.016425 18 H 5.167128 3.235302 6.230027 3.743555 5.850418 19 H 4.895733 2.774517 5.195816 2.874621 4.625682 20 H 4.570085 2.602236 5.705618 2.552367 5.493232 21 H 3.296278 4.569971 3.498694 5.416891 4.060353 22 H 3.143520 2.873370 3.515140 3.947724 3.395769 11 12 13 14 15 11 O 0.000000 12 O 4.976825 0.000000 13 C 5.362585 1.462670 0.000000 14 H 4.676002 2.079007 1.097954 0.000000 15 H 5.748707 2.111713 1.094462 1.808014 0.000000 16 H 6.261694 2.005964 1.093759 1.819865 1.818208 17 C 1.447841 5.823666 5.875807 5.008813 6.202553 18 H 2.000072 6.793770 6.926145 6.087927 7.219763 19 H 2.077008 5.683707 5.542937 4.686035 5.700922 20 H 2.096480 5.912071 5.862102 4.895585 6.326803 21 H 5.064525 4.491792 5.829322 6.104560 6.065766 22 H 2.750193 4.673663 5.549443 5.378925 5.697759 16 17 18 19 20 16 H 0.000000 17 C 6.759603 0.000000 18 H 7.827197 1.094919 0.000000 19 H 6.483508 1.094894 1.815435 0.000000 20 H 6.623388 1.095431 1.815097 1.802251 0.000000 21 H 6.490159 6.475379 6.885901 6.703255 7.032162 22 H 6.497399 4.033959 4.314930 4.205897 4.827605 21 22 21 H 0.000000 22 H 2.778216 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3262254 0.7111550 0.5308653 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 424.6217880145 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= -0.000001 -0.000029 0.000117 Rot= 1.000000 -0.000013 -0.000001 0.000003 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.199157841814 A.U. after 11 cycles NFock= 10 Conv=0.82D-08 -V/T= 0.9950 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.08D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.16D-03 Max=1.79D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.64D-04 Max=5.23D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.07D-04 Max=1.19D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.42D-05 Max=2.20D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=5.22D-06 Max=3.94D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.07D-06 Max=6.22D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 48 RMS=1.81D-07 Max=1.41D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.84D-08 Max=2.63D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.48D-09 Max=3.38D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003493373 -0.000841499 -0.003717485 2 6 -0.008158917 0.003847934 0.006850946 3 6 0.001106885 -0.002582100 -0.001498906 4 6 -0.004279152 -0.003541422 -0.002506643 5 1 -0.000845921 0.000588761 0.001458485 6 1 0.000202995 -0.000391348 -0.000173708 7 6 0.004165739 -0.000613331 -0.000151698 8 6 -0.004780091 0.002507474 0.002048282 9 8 0.006096674 -0.001030166 -0.000569425 10 8 0.000402629 -0.000047673 -0.000670434 11 8 0.005909974 -0.001771616 0.000039303 12 8 -0.001868642 0.004053390 -0.000593600 13 6 0.001731975 0.002461671 -0.001641340 14 1 0.000219232 0.000407023 -0.000156546 15 1 0.000159481 0.000072560 -0.000138682 16 1 0.000234610 0.000123140 -0.000165582 17 6 0.003106418 -0.002230881 0.001733055 18 1 0.000271160 -0.000238183 0.000217296 19 1 0.000129890 -0.000108578 0.000124083 20 1 0.000286403 -0.000229857 0.000188917 21 1 0.000071043 -0.000080218 -0.000728452 22 1 -0.000669011 -0.000355079 0.000052137 ------------------------------------------------------------------- Cartesian Forces: Max 0.008158917 RMS 0.002417130 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 = 0.000000008 at pt 72 Maximum DWI gradient std dev = 0.001874763 at pt 71 Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17345 NET REACTION COORDINATE UP TO THIS POINT = 4.85661 # 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 -0.903354 2.440169 -0.078047 2 6 0 -1.884553 1.520508 -0.148514 3 6 0 0.688987 0.907673 -0.783498 4 6 0 0.452588 1.892606 0.100328 5 1 0 -2.903759 1.759679 -0.457351 6 1 0 0.102960 0.797678 -1.709129 7 6 0 1.489765 -0.283165 -0.497862 8 6 0 -1.721329 0.123802 0.365073 9 8 0 1.139650 -1.426878 -0.686212 10 8 0 -1.319003 -0.177995 1.468341 11 8 0 2.662458 0.073812 0.106883 12 8 0 -2.201292 -0.822129 -0.505738 13 6 0 -2.192444 -2.202626 -0.021890 14 1 0 -1.170601 -2.588911 -0.132250 15 1 0 -2.519173 -2.245274 1.021809 16 1 0 -2.896804 -2.693899 -0.699214 17 6 0 3.537358 -1.008941 0.506548 18 1 0 4.478758 -0.493590 0.723358 19 1 0 3.118354 -1.489523 1.396621 20 1 0 3.644858 -1.731161 -0.310008 21 1 0 -1.052947 3.506333 -0.225717 22 1 0 1.071895 2.161062 0.951417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346660 0.000000 3 C 2.319861 2.720639 0.000000 4 C 1.473168 2.379624 1.344294 0.000000 5 H 2.146755 1.091496 3.706765 3.404959 0.000000 6 H 2.524059 2.628348 1.101053 2.143651 3.395991 7 C 3.649632 3.842044 1.463191 2.483455 4.845401 8 C 2.496196 1.497064 2.782677 2.815080 2.179590 9 O 4.415630 4.256995 2.379641 3.479896 5.153220 10 O 3.069016 2.412256 3.206474 3.049161 3.158214 11 O 4.283557 4.778438 2.320063 2.862093 5.843225 12 O 3.536969 2.390791 3.379804 3.844500 2.676104 13 C 4.818760 3.737988 4.307742 4.876685 4.049129 14 H 5.036467 4.171009 4.013513 4.772088 4.692522 15 H 5.076803 3.994185 4.846906 5.177117 4.286661 16 H 5.542413 4.369113 5.082944 5.735305 4.460146 17 C 5.653144 6.018666 3.667540 4.254385 7.076888 18 H 6.181935 6.731157 4.312368 4.721455 7.808512 19 H 5.813025 6.039603 4.049851 4.497275 7.089455 20 H 6.175761 6.416682 3.990590 4.846715 7.422402 21 H 1.086688 2.154305 3.177812 2.230932 2.555379 22 H 2.244840 3.218811 2.174289 1.086260 4.236928 6 7 8 9 10 6 H 0.000000 7 C 2.135092 0.000000 8 C 2.843318 3.349837 0.000000 9 O 2.658898 1.210841 3.419797 0.000000 10 O 3.615278 3.430189 1.212496 3.499541 0.000000 11 O 3.220701 1.366879 4.391668 2.280354 4.215330 12 O 3.062924 3.730207 1.372393 3.400027 2.256176 13 C 4.137328 4.179658 2.404985 3.485105 2.661356 14 H 3.946833 3.539447 2.812373 2.644702 2.897660 15 H 4.857280 4.714961 2.584642 4.119963 2.431757 16 H 4.712709 5.009408 3.233247 4.230658 3.676619 17 C 4.468578 2.393371 5.381163 2.710415 5.019937 18 H 5.170297 3.235697 6.241044 3.742667 5.853942 19 H 4.895873 2.774287 5.204752 2.873567 4.627676 20 H 4.571390 2.603153 5.717743 2.551506 5.496796 21 H 3.297490 4.571624 3.498183 5.418128 4.063852 22 H 3.142635 2.872155 3.506612 3.944583 3.384493 11 12 13 14 15 11 O 0.000000 12 O 4.983380 0.000000 13 C 5.363658 1.462859 0.000000 14 H 4.673288 2.079263 1.097980 0.000000 15 H 5.750178 2.111821 1.094476 1.807923 0.000000 16 H 6.262221 2.006164 1.093728 1.819958 1.818183 17 C 1.448288 5.830242 5.876629 5.006919 6.202869 18 H 2.000233 6.800124 6.926842 6.085860 7.220008 19 H 2.077326 5.688850 5.543037 4.684146 5.700294 20 H 2.096863 5.919638 5.863394 4.894484 6.327189 21 H 5.069226 4.486947 5.825136 6.097096 6.065239 22 H 2.756763 4.662240 5.535793 5.363335 5.684762 16 17 18 19 20 16 H 0.000000 17 C 6.759540 0.000000 18 H 7.827132 1.094910 0.000000 19 H 6.482682 1.094877 1.815453 0.000000 20 H 6.623570 1.095408 1.815163 1.802270 0.000000 21 H 6.485899 6.480341 6.892016 6.707482 7.036179 22 H 6.484274 4.040463 4.325032 4.208678 4.833294 21 22 21 H 0.000000 22 H 2.776752 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3281158 0.7087390 0.5298781 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 424.4756729059 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= 0.000009 -0.000030 0.000099 Rot= 1.000000 -0.000014 0.000002 0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.200154276074 A.U. after 11 cycles NFock= 10 Conv=0.96D-08 -V/T= 0.9949 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.09D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.16D-03 Max=1.78D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.61D-04 Max=5.18D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.06D-04 Max=1.17D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.40D-05 Max=2.17D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=5.15D-06 Max=3.81D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.05D-06 Max=6.10D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 48 RMS=1.79D-07 Max=1.38D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.80D-08 Max=2.61D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.43D-09 Max=3.35D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003356557 -0.000835419 -0.003395090 2 6 -0.007517610 0.003521894 0.006330441 3 6 0.000915569 -0.002560873 -0.001418065 4 6 -0.004093449 -0.003346743 -0.002477608 5 1 -0.000762836 0.000535960 0.001326973 6 1 0.000189354 -0.000384984 -0.000167803 7 6 0.003932413 -0.000613212 -0.000118385 8 6 -0.004507569 0.002385096 0.002067552 9 8 0.006105770 -0.001125046 -0.000540743 10 8 0.000215814 -0.000031766 -0.000458820 11 8 0.005607895 -0.001610352 -0.000025477 12 8 -0.002056660 0.004060784 -0.000406959 13 6 0.001721032 0.002440847 -0.001718121 14 1 0.000220383 0.000414748 -0.000167379 15 1 0.000158438 0.000055430 -0.000146411 16 1 0.000238917 0.000123059 -0.000178130 17 6 0.002921101 -0.002081266 0.001628288 18 1 0.000255054 -0.000224333 0.000206219 19 1 0.000118140 -0.000098512 0.000115279 20 1 0.000269271 -0.000216115 0.000178674 21 1 0.000046621 -0.000082857 -0.000658702 22 1 -0.000621092 -0.000326341 0.000024268 ------------------------------------------------------------------- Cartesian Forces: Max 0.007517610 RMS 0.002296440 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 = 0.000000010 at pt 71 Maximum DWI gradient std dev = 0.001838673 at pt 71 Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17345 NET REACTION COORDINATE UP TO THIS POINT = 5.03006 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.907924 2.439025 -0.082619 2 6 0 -1.894734 1.525201 -0.139932 3 6 0 0.690158 0.904075 -0.785446 4 6 0 0.446958 1.888019 0.096867 5 1 0 -2.916547 1.768375 -0.436280 6 1 0 0.105970 0.791270 -1.711891 7 6 0 1.495154 -0.284032 -0.498011 8 6 0 -1.727503 0.127081 0.367972 9 8 0 1.146101 -1.428114 -0.686769 10 8 0 -1.318864 -0.178022 1.467983 11 8 0 2.668228 0.072196 0.106825 12 8 0 -2.203561 -0.817839 -0.506074 13 6 0 -2.190031 -2.199208 -0.024365 14 1 0 -1.166857 -2.581920 -0.135153 15 1 0 -2.516538 -2.244496 1.019309 16 1 0 -2.892778 -2.691852 -0.702317 17 6 0 3.541348 -1.011766 0.508769 18 1 0 4.482916 -0.497233 0.726727 19 1 0 3.120237 -1.491101 1.398499 20 1 0 3.649238 -1.734672 -0.307100 21 1 0 -1.052339 3.505181 -0.236279 22 1 0 1.061918 2.155838 0.951709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346162 0.000000 3 C 2.324630 2.735717 0.000000 4 C 1.473610 2.381434 1.343788 0.000000 5 H 2.146954 1.091356 3.725218 3.407598 0.000000 6 H 2.529350 2.648118 1.101045 2.142600 3.423088 7 C 3.655458 3.859130 1.463638 2.484029 4.866137 8 C 2.493958 1.496887 2.789117 2.811170 2.180480 9 O 4.420270 4.274082 2.378388 3.478451 5.175461 10 O 3.069556 2.412050 3.207031 3.044111 3.157098 11 O 4.292625 4.795074 2.323991 2.869033 5.861885 12 O 3.530602 2.391500 3.378852 3.835421 2.683603 13 C 4.812525 3.737884 4.301755 4.865576 4.054530 14 H 5.027892 4.171124 4.002942 4.758002 4.698634 15 H 5.073190 3.992630 4.842885 5.168258 4.287410 16 H 5.536206 4.369887 5.076911 5.724312 4.468218 17 C 5.661601 6.033904 3.670794 4.260712 7.094132 18 H 6.191754 6.746537 4.316868 4.730234 7.825447 19 H 5.819423 6.051015 4.051144 4.501014 7.101645 20 H 6.183678 6.433533 3.993490 4.851977 7.442954 21 H 1.086809 2.153887 3.178620 2.230266 2.555732 22 H 2.242834 3.214214 2.173205 1.086581 4.231409 6 7 8 9 10 6 H 0.000000 7 C 2.135324 0.000000 8 C 2.851070 3.362210 0.000000 9 O 2.656767 1.210946 3.433469 0.000000 10 O 3.616805 3.434395 1.212476 3.504531 0.000000 11 O 3.223346 1.367051 4.403823 2.279823 4.220458 12 O 3.062215 3.737045 1.372393 3.409592 2.255871 13 C 4.130656 4.180051 2.404055 3.487570 2.659178 14 H 3.935048 3.535287 2.811788 2.642976 2.893420 15 H 4.853131 4.715862 2.582866 4.122149 2.430236 16 H 4.705727 5.009320 3.232611 4.232000 3.675153 17 C 4.470357 2.393766 5.392364 2.709218 5.023633 18 H 5.173466 3.236072 6.252022 3.741503 5.857646 19 H 4.895870 2.773925 5.213548 2.872198 4.629754 20 H 4.572589 2.604013 5.729851 2.550259 5.500556 21 H 3.299155 4.573440 3.497502 5.419730 4.067128 22 H 3.141759 2.870948 3.498209 3.941625 3.373657 11 12 13 14 15 11 O 0.000000 12 O 4.990204 0.000000 13 C 5.364622 1.463013 0.000000 14 H 4.670199 2.079500 1.098011 0.000000 15 H 5.751651 2.111894 1.094492 1.807838 0.000000 16 H 6.262544 2.006354 1.093696 1.820045 1.818153 17 C 1.448748 5.837079 5.877326 5.004719 6.203085 18 H 2.000405 6.806729 6.927415 6.083477 7.220173 19 H 2.077651 5.694164 5.543005 4.682002 5.699529 20 H 2.097257 5.927514 5.864537 4.893073 6.327407 21 H 5.074024 4.481808 5.820593 6.089018 6.064583 22 H 2.763263 4.650939 5.522166 5.347434 5.672112 16 17 18 19 20 16 H 0.000000 17 C 6.759245 0.000000 18 H 7.826837 1.094897 0.000000 19 H 6.481634 1.094860 1.815474 0.000000 20 H 6.623471 1.095388 1.815233 1.802287 0.000000 21 H 6.481329 6.485358 6.898242 6.711611 7.040305 22 H 6.471129 4.046911 4.335047 4.211468 4.838894 21 22 21 H 0.000000 22 H 2.775270 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3300908 0.7062922 0.5288929 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 424.3303559900 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= 0.000018 -0.000031 0.000081 Rot= 1.000000 -0.000016 0.000004 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.201095527618 A.U. after 12 cycles NFock= 11 Conv=0.35D-08 -V/T= 0.9949 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.10D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.15D-03 Max=1.76D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.59D-04 Max=5.13D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.06D-04 Max=1.14D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.37D-05 Max=2.14D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=5.09D-06 Max=3.66D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.04D-06 Max=5.97D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 48 RMS=1.77D-07 Max=1.35D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.77D-08 Max=2.59D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.38D-09 Max=3.32D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003203872 -0.000830615 -0.003103813 2 6 -0.006918586 0.003222069 0.005841190 3 6 0.000747303 -0.002534742 -0.001335841 4 6 -0.003892639 -0.003167037 -0.002431266 5 1 -0.000687846 0.000488020 0.001205703 6 1 0.000174413 -0.000378399 -0.000159794 7 6 0.003709918 -0.000613564 -0.000096259 8 6 -0.004247299 0.002263732 0.002075905 9 8 0.006086715 -0.001208101 -0.000512470 10 8 0.000037499 -0.000009387 -0.000259365 11 8 0.005305851 -0.001447533 -0.000080487 12 8 -0.002226909 0.004042115 -0.000229274 13 6 0.001703230 0.002403748 -0.001789940 14 1 0.000220252 0.000419837 -0.000177406 15 1 0.000156756 0.000037990 -0.000153955 16 1 0.000242110 0.000122507 -0.000190279 17 6 0.002740524 -0.001925945 0.001523921 18 1 0.000239397 -0.000209995 0.000194997 19 1 0.000107238 -0.000088354 0.000106554 20 1 0.000252503 -0.000201687 0.000168257 21 1 0.000027698 -0.000084775 -0.000596913 22 1 -0.000574257 -0.000299882 0.000000533 ------------------------------------------------------------------- Cartesian Forces: Max 0.006918586 RMS 0.002181797 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 = 0.000000011 at pt 70 Maximum DWI gradient std dev = 0.001802623 at pt 71 Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17345 NET REACTION COORDINATE UP TO THIS POINT = 5.20350 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.912523 2.437821 -0.087045 2 6 0 -1.904647 1.529742 -0.131555 3 6 0 0.691161 0.900310 -0.787384 4 6 0 0.441308 1.883423 0.093285 5 1 0 -2.928763 1.776761 -0.416023 6 1 0 0.108882 0.784606 -1.714663 7 6 0 1.500533 -0.284949 -0.498142 8 6 0 -1.733659 0.130373 0.371045 9 8 0 1.152892 -1.429508 -0.687327 10 8 0 -1.318912 -0.178023 1.467820 11 8 0 2.673997 0.070668 0.106708 12 8 0 -2.206141 -0.813333 -0.506236 13 6 0 -2.187509 -2.195658 -0.027087 14 1 0 -1.162898 -2.574459 -0.138397 15 1 0 -2.513789 -2.243985 1.016539 16 1 0 -2.888473 -2.689703 -0.705815 17 6 0 3.545307 -1.014520 0.510964 18 1 0 4.487044 -0.500830 0.730092 19 1 0 3.122045 -1.492591 1.400334 20 1 0 3.653582 -1.738127 -0.304208 21 1 0 -1.051983 3.503913 -0.246425 22 1 0 1.052172 2.150755 0.951621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345697 0.000000 3 C 2.329425 2.750367 0.000000 4 C 1.474020 2.383096 1.343323 0.000000 5 H 2.147196 1.091216 3.742984 3.410007 0.000000 6 H 2.534862 2.667537 1.101037 2.141630 3.449365 7 C 3.661328 3.875918 1.464098 2.484670 4.886313 8 C 2.491672 1.496689 2.795446 2.807279 2.181362 9 O 4.425214 4.291223 2.377238 3.477243 5.197468 10 O 3.070082 2.411960 3.207669 3.039289 3.156211 11 O 4.301637 4.811408 2.327949 2.875963 5.880044 12 O 3.524085 2.391921 3.377866 3.826344 2.690522 13 C 4.806070 3.737583 4.295324 4.854283 4.059660 14 H 5.018793 4.170696 3.991584 4.743402 4.704091 15 H 5.069641 3.991264 4.838640 5.159505 4.288453 16 H 5.529806 4.370515 5.070368 5.713097 4.476036 17 C 5.669967 6.048810 3.674021 4.267006 7.110846 18 H 6.201509 6.761611 4.321418 4.739005 7.841887 19 H 5.825648 6.062080 4.052318 4.504687 7.113374 20 H 6.191528 6.450014 3.996341 4.857194 7.462855 21 H 1.086924 2.153505 3.179613 2.229643 2.556193 22 H 2.240817 3.209627 2.172114 1.086905 4.225892 6 7 8 9 10 6 H 0.000000 7 C 2.135548 0.000000 8 C 2.858873 3.374608 0.000000 9 O 2.654746 1.211057 3.447544 0.000000 10 O 3.618487 3.438853 1.212451 3.510084 0.000000 11 O 3.225975 1.367233 4.415980 2.279206 4.225849 12 O 3.061542 3.744154 1.372386 3.419879 2.255592 13 C 4.123505 4.180233 2.403104 3.490155 2.657076 14 H 3.922417 3.530599 2.810946 2.641045 2.889148 15 H 4.848735 4.716657 2.581248 4.124449 2.428906 16 H 4.698163 5.008926 3.232035 4.233328 3.673791 17 C 4.472056 2.394091 5.403502 2.707723 5.027516 18 H 5.176628 3.236420 6.262945 3.740066 5.861533 19 H 4.895711 2.773430 5.222194 2.870518 4.631926 20 H 4.573670 2.604795 5.741918 2.548622 5.504516 21 H 3.301206 4.575388 3.496673 5.421671 4.070202 22 H 3.140896 2.869756 3.489966 3.938855 3.363288 11 12 13 14 15 11 O 0.000000 12 O 4.997291 0.000000 13 C 5.365480 1.463131 0.000000 14 H 4.666748 2.079718 1.098048 0.000000 15 H 5.753133 2.111932 1.094508 1.807760 0.000000 16 H 6.262661 2.006532 1.093665 1.820125 1.818118 17 C 1.449219 5.844170 5.877904 5.002226 6.203211 18 H 2.000589 6.813582 6.927873 6.080794 7.220270 19 H 2.077978 5.699647 5.542851 4.679623 5.698642 20 H 2.097660 5.935690 5.865532 4.891362 6.327458 21 H 5.078858 4.476405 5.815723 6.080344 6.063851 22 H 2.769649 4.639803 5.508603 5.331259 5.659861 16 17 18 19 20 16 H 0.000000 17 C 6.758721 0.000000 18 H 7.826318 1.094881 0.000000 19 H 6.480376 1.094843 1.815499 0.000000 20 H 6.623086 1.095370 1.815308 1.802299 0.000000 21 H 6.476466 6.490374 6.904518 6.715607 7.044477 22 H 6.458004 4.053254 4.344920 4.214225 4.844362 21 22 21 H 0.000000 22 H 2.773773 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3321455 0.7038189 0.5279107 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 424.1859444217 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= 0.000028 -0.000031 0.000062 Rot= 1.000000 -0.000018 0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.201984908116 A.U. after 12 cycles NFock= 11 Conv=0.34D-08 -V/T= 0.9949 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.11D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.15D-03 Max=1.75D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.57D-04 Max=5.08D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.05D-04 Max=1.12D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.35D-05 Max=2.11D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=5.02D-06 Max=3.50D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.03D-06 Max=5.83D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 48 RMS=1.74D-07 Max=1.32D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.74D-08 Max=2.56D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.33D-09 Max=3.50D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003037662 -0.000826580 -0.002841844 2 6 -0.006359394 0.002948225 0.005384091 3 6 0.000599568 -0.002504485 -0.001253557 4 6 -0.003680401 -0.003001168 -0.002370338 5 1 -0.000620083 0.000444912 0.001094406 6 1 0.000158636 -0.000371505 -0.000150251 7 6 0.003497541 -0.000614369 -0.000083302 8 6 -0.004001706 0.002144494 0.002074716 9 8 0.006041081 -0.001279297 -0.000485611 10 8 -0.000131869 0.000017732 -0.000073053 11 8 0.005005559 -0.001285586 -0.000126357 12 8 -0.002377827 0.003999116 -0.000062149 13 6 0.001679116 0.002352238 -0.001855866 14 1 0.000218883 0.000422412 -0.000186510 15 1 0.000154530 0.000020540 -0.000161230 16 1 0.000244192 0.000121557 -0.000201840 17 6 0.002566837 -0.001766370 0.001421088 18 1 0.000224292 -0.000195138 0.000183738 19 1 0.000097361 -0.000078177 0.000098032 20 1 0.000236398 -0.000186734 0.000157820 21 1 0.000013700 -0.000086166 -0.000542535 22 1 -0.000528752 -0.000275653 -0.000019449 ------------------------------------------------------------------- Cartesian Forces: Max 0.006359394 RMS 0.002072990 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 = 0.000000011 at pt 70 Maximum DWI gradient std dev = 0.001768514 at pt 71 Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17345 NET REACTION COORDINATE UP TO THIS POINT = 5.37695 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.917118 2.436554 -0.091337 2 6 0 -1.914285 1.534135 -0.123390 3 6 0 0.692005 0.896377 -0.789305 4 6 0 0.435672 1.878813 0.089602 5 1 0 -2.940424 1.784857 -0.396572 6 1 0 0.111661 0.777690 -1.717410 7 6 0 1.505896 -0.285922 -0.498267 8 6 0 -1.739798 0.133671 0.374289 9 8 0 1.160008 -1.431061 -0.687887 10 8 0 -1.319157 -0.177990 1.467859 11 8 0 2.679747 0.069242 0.106535 12 8 0 -2.209039 -0.808629 -0.506218 13 6 0 -2.184884 -2.191993 -0.030065 14 1 0 -1.158735 -2.566546 -0.141993 15 1 0 -2.510931 -2.243772 1.013485 16 1 0 -2.883894 -2.687454 -0.709727 17 6 0 3.549227 -1.017180 0.513127 18 1 0 4.491134 -0.504350 0.733442 19 1 0 3.123783 -1.493976 1.402119 20 1 0 3.657883 -1.741497 -0.301344 21 1 0 -1.051825 3.502533 -0.256200 22 1 0 1.042695 2.145810 0.951174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345261 0.000000 3 C 2.334219 2.764584 0.000000 4 C 1.474399 2.384631 1.342895 0.000000 5 H 2.147474 1.091077 3.760076 3.412215 0.000000 6 H 2.540537 2.686552 1.101029 2.140736 3.474798 7 C 3.667214 3.892400 1.464566 2.485367 4.905938 8 C 2.489353 1.496473 2.801666 2.803432 2.182234 9 O 4.430436 4.308401 2.376191 3.476265 5.219246 10 O 3.070598 2.411976 3.208400 3.034709 3.155531 11 O 4.310540 4.827412 2.331909 2.882830 5.897692 12 O 3.517442 2.392067 3.376868 3.817308 2.696872 13 C 4.799419 3.737107 4.288469 4.842840 4.064542 14 H 5.009186 4.169747 3.979458 4.728317 4.708920 15 H 5.066193 3.990119 4.834189 5.150896 4.289822 16 H 5.523230 4.371013 5.063323 5.701688 4.483618 17 C 5.678194 6.063359 3.677193 4.273216 7.127028 18 H 6.211148 6.776354 4.325988 4.747712 7.857827 19 H 5.831669 6.072789 4.053353 4.508254 7.124650 20 H 6.199262 6.466103 3.999115 4.862318 7.482105 21 H 1.087031 2.153152 3.180753 2.229056 2.556740 22 H 2.238801 3.205084 2.171021 1.087231 4.220420 6 7 8 9 10 6 H 0.000000 7 C 2.135760 0.000000 8 C 2.866681 3.387025 0.000000 9 O 2.652834 1.211172 3.462004 0.000000 10 O 3.620290 3.443577 1.212422 3.516203 0.000000 11 O 3.228581 1.367425 4.428117 2.278513 4.231497 12 O 3.060889 3.751536 1.372373 3.430874 2.255343 13 C 4.115855 4.180212 2.402149 3.492856 2.655083 14 H 3.908933 3.525398 2.809867 2.638919 2.884884 15 H 4.844069 4.717358 2.579816 4.126857 2.427804 16 H 4.689989 5.008226 3.231532 4.234636 3.672559 17 C 4.473668 2.394338 5.414565 2.705938 5.031592 18 H 5.179776 3.236736 6.273800 3.738365 5.865608 19 H 4.895386 2.772800 5.230687 2.868536 4.634205 20 H 4.574629 2.605480 5.753928 2.546599 5.508680 21 H 3.303574 4.577436 3.495719 5.423919 4.073094 22 H 3.140051 2.868581 3.481920 3.936279 3.353410 11 12 13 14 15 11 O 0.000000 12 O 5.004633 0.000000 13 C 5.366235 1.463215 0.000000 14 H 4.662948 2.079920 1.098089 0.000000 15 H 5.754626 2.111935 1.094525 1.807691 0.000000 16 H 6.262568 2.006696 1.093635 1.820197 1.818081 17 C 1.449698 5.851510 5.878373 4.999461 6.203256 18 H 2.000785 6.820678 6.928224 6.077832 7.220313 19 H 2.078306 5.705299 5.542591 4.677033 5.697651 20 H 2.098068 5.944155 5.866384 4.889366 6.327346 21 H 5.083669 4.470769 5.810558 6.071094 6.063093 22 H 2.775877 4.628874 5.495146 5.314847 5.648058 16 17 18 19 20 16 H 0.000000 17 C 6.757975 0.000000 18 H 7.825581 1.094862 0.000000 19 H 6.478924 1.094826 1.815527 0.000000 20 H 6.622420 1.095356 1.815385 1.802308 0.000000 21 H 6.471329 6.495332 6.910780 6.719436 7.048633 22 H 6.444931 4.059445 4.354594 4.216909 4.849657 21 22 21 H 0.000000 22 H 2.772266 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3342735 0.7013234 0.5269323 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 424.0425047247 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= 0.000037 -0.000031 0.000042 Rot= 1.000000 -0.000019 0.000009 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.202825574684 A.U. after 12 cycles NFock= 11 Conv=0.31D-08 -V/T= 0.9949 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.12D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.15D-03 Max=1.74D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.56D-04 Max=5.03D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.04D-04 Max=1.10D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.33D-05 Max=2.08D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.96D-06 Max=3.44D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.01D-06 Max=5.67D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 48 RMS=1.72D-07 Max=1.30D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.71D-08 Max=2.54D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.29D-09 Max=3.74D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002860599 -0.000822916 -0.002606924 2 6 -0.005837659 0.002699574 0.004959273 3 6 0.000470151 -0.002470745 -0.001172400 4 6 -0.003460256 -0.002847976 -0.002297567 5 1 -0.000558756 0.000406486 0.000992689 6 1 0.000142415 -0.000364261 -0.000139667 7 6 0.003294692 -0.000615698 -0.000077679 8 6 -0.003772093 0.002028304 0.002065142 9 8 0.005970654 -0.001338949 -0.000461006 10 8 -0.000292199 0.000047856 0.000099470 11 8 0.004708523 -0.001126761 -0.000163772 12 8 -0.002508288 0.003934042 0.000093176 13 6 0.001649282 0.002288550 -0.001915024 14 1 0.000216338 0.000422644 -0.000194593 15 1 0.000151857 0.000003384 -0.000168150 16 1 0.000245178 0.000120302 -0.000212629 17 6 0.002401845 -0.001603903 0.001320781 18 1 0.000209825 -0.000179746 0.000172544 19 1 0.000088648 -0.000068052 0.000089820 20 1 0.000221212 -0.000171406 0.000147501 21 1 0.000004016 -0.000087169 -0.000494904 22 1 -0.000484785 -0.000253558 -0.000036080 ------------------------------------------------------------------- Cartesian Forces: Max 0.005970654 RMS 0.001969783 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 = 0.000000011 at pt 70 Maximum DWI gradient std dev = 0.001738278 at pt 71 Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17345 NET REACTION COORDINATE UP TO THIS POINT = 5.55040 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.921676 2.435219 -0.095506 2 6 0 -1.923639 1.538388 -0.115439 3 6 0 0.692695 0.892278 -0.791203 4 6 0 0.430083 1.874185 0.085838 5 1 0 -2.951544 1.792689 -0.377913 6 1 0 0.114276 0.770523 -1.720102 7 6 0 1.511237 -0.286952 -0.498393 8 6 0 -1.745919 0.136968 0.377697 9 8 0 1.167429 -1.432771 -0.688451 10 8 0 -1.319612 -0.177917 1.468107 11 8 0 2.685458 0.067929 0.106309 12 8 0 -2.212252 -0.803748 -0.506012 13 6 0 -2.182162 -2.188233 -0.033308 14 1 0 -1.154380 -2.558201 -0.145947 15 1 0 -2.507970 -2.243884 1.010135 16 1 0 -2.879047 -2.685109 -0.714073 17 6 0 3.553105 -1.019720 0.515248 18 1 0 4.495178 -0.507761 0.736763 19 1 0 3.125459 -1.495242 1.403847 20 1 0 3.662140 -1.744754 -0.298519 21 1 0 -1.051809 3.501040 -0.265650 22 1 0 1.033523 2.140996 0.950391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344854 0.000000 3 C 2.338985 2.778366 0.000000 4 C 1.474753 2.386060 1.342500 0.000000 5 H 2.147781 1.090940 3.776510 3.414251 0.000000 6 H 2.546315 2.705117 1.101021 2.139912 3.499364 7 C 3.673091 3.908567 1.465037 2.486108 4.925022 8 C 2.487017 1.496243 2.807785 2.799659 2.183091 9 O 4.435909 4.325602 2.375244 3.475509 5.240798 10 O 3.071110 2.412088 3.209233 3.030383 3.155040 11 O 4.319283 4.843057 2.335848 2.889584 5.914817 12 O 3.510699 2.391955 3.375879 3.808353 2.702674 13 C 4.792598 3.736480 4.281209 4.831279 4.069206 14 H 4.999093 4.168300 3.966591 4.712779 4.713157 15 H 5.062882 3.989228 4.829553 5.142468 4.291544 16 H 5.516492 4.371395 5.055787 5.690111 4.490984 17 C 5.686236 6.077533 3.680285 4.279292 7.142677 18 H 6.220620 6.790743 4.330551 4.756297 7.873261 19 H 5.837455 6.083135 4.054237 4.511678 7.135484 20 H 6.206831 6.481780 4.001785 4.867303 7.500708 21 H 1.087133 2.152825 3.182002 2.228499 2.557354 22 H 2.236799 3.200615 2.169933 1.087556 4.215029 6 7 8 9 10 6 H 0.000000 7 C 2.135960 0.000000 8 C 2.874453 3.399458 0.000000 9 O 2.651027 1.211292 3.476831 0.000000 10 O 3.622188 3.448582 1.212388 3.522893 0.000000 11 O 3.231160 1.367626 4.440217 2.277753 4.237396 12 O 3.060242 3.759190 1.372354 3.442557 2.255131 13 C 4.107693 4.179997 2.401207 3.495668 2.653226 14 H 3.894593 3.519702 2.808569 2.636607 2.880664 15 H 4.839113 4.717973 2.578596 4.129365 2.426964 16 H 4.681182 5.007221 3.231108 4.235914 3.671479 17 C 4.475188 2.394503 5.425542 2.703878 5.035866 18 H 5.182905 3.237016 6.284576 3.736414 5.869876 19 H 4.894893 2.772038 5.239029 2.866269 4.636608 20 H 4.575463 2.606054 5.765870 2.544202 5.513057 21 H 3.306192 4.579548 3.494662 5.426442 4.075826 22 H 3.139227 2.867424 3.474105 3.933898 3.344044 11 12 13 14 15 11 O 0.000000 12 O 5.012218 0.000000 13 C 5.366888 1.463268 0.000000 14 H 4.658814 2.080107 1.098135 0.000000 15 H 5.756134 2.111904 1.094541 1.807630 0.000000 16 H 6.262265 2.006844 1.093607 1.820261 1.818040 17 C 1.450180 5.859092 5.878744 4.996450 6.203235 18 H 2.000994 6.828010 6.928482 6.074618 7.220314 19 H 2.078632 5.711120 5.542246 4.674266 5.696578 20 H 2.098479 5.952901 5.867101 4.887109 6.327082 21 H 5.088396 4.464931 5.805128 6.061291 6.062358 22 H 2.781901 4.618191 5.481835 5.298238 5.636747 16 17 18 19 20 16 H 0.000000 17 C 6.757021 0.000000 18 H 7.824638 1.094838 0.000000 19 H 6.477304 1.094810 1.815557 0.000000 20 H 6.621486 1.095345 1.815465 1.802313 0.000000 21 H 6.465936 6.500177 6.916964 6.723067 7.052713 22 H 6.431946 4.065436 4.364013 4.219484 4.854736 21 22 21 H 0.000000 22 H 2.770755 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3364674 0.6988101 0.5259583 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 423.9000699664 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= 0.000047 -0.000031 0.000021 Rot= 1.000000 -0.000021 0.000011 -0.000003 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.203620521169 A.U. after 12 cycles NFock= 11 Conv=0.33D-08 -V/T= 0.9949 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.13D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.15D-03 Max=1.75D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.54D-04 Max=4.98D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.03D-04 Max=1.08D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.31D-05 Max=2.06D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.90D-06 Max=3.38D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.00D-06 Max=5.62D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 48 RMS=1.70D-07 Max=1.27D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.68D-08 Max=2.51D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.25D-09 Max=3.90D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002675550 -0.000819290 -0.002396495 2 6 -0.005351150 0.002474934 0.004566206 3 6 0.000357130 -0.002434104 -0.001093392 4 6 -0.003235505 -0.002706318 -0.002215611 5 1 -0.000503164 0.000372486 0.000900063 6 1 0.000126093 -0.000356670 -0.000128455 7 6 0.003100839 -0.000617664 -0.000077810 8 6 -0.003558819 0.001915834 0.002048173 9 8 0.005877427 -0.001387645 -0.000439317 10 8 -0.000443646 0.000079326 0.000257883 11 8 0.004416060 -0.000973067 -0.000193434 12 8 -0.002617603 0.003849529 0.000235744 13 6 0.001614345 0.002215149 -0.001966622 14 1 0.000212693 0.000420737 -0.000201572 15 1 0.000148832 -0.000013173 -0.000174629 16 1 0.000245089 0.000118846 -0.000222472 17 6 0.002247012 -0.001439831 0.001223853 18 1 0.000196063 -0.000163818 0.000161500 19 1 0.000081202 -0.000058047 0.000082011 20 1 0.000207159 -0.000155845 0.000137422 21 1 -0.000001980 -0.000087890 -0.000453287 22 1 -0.000442528 -0.000233477 -0.000049761 ------------------------------------------------------------------- Cartesian Forces: Max 0.005877427 RMS 0.001871932 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 = 0.000000011 at pt 70 Maximum DWI gradient std dev = 0.001714098 at pt 71 Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17345 NET REACTION COORDINATE UP TO THIS POINT = 5.72385 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.926163 2.433814 -0.099562 2 6 0 -1.932700 1.542509 -0.107700 3 6 0 0.693238 0.888012 -0.793071 4 6 0 0.424575 1.869533 0.082011 5 1 0 -2.962136 1.800287 -0.360026 6 1 0 0.116699 0.763110 -1.722713 7 6 0 1.516549 -0.288045 -0.498532 8 6 0 -1.752028 0.140259 0.381265 9 8 0 1.175136 -1.434638 -0.689020 10 8 0 -1.320288 -0.177797 1.468568 11 8 0 2.691111 0.066741 0.106037 12 8 0 -2.215780 -0.798711 -0.505615 13 6 0 -2.179351 -2.184395 -0.036819 14 1 0 -1.149848 -2.549448 -0.150264 15 1 0 -2.504913 -2.244345 1.006478 16 1 0 -2.873941 -2.682668 -0.718866 17 6 0 3.556941 -1.022114 0.517324 18 1 0 4.499172 -0.511027 0.740044 19 1 0 3.127089 -1.496371 1.405516 20 1 0 3.666358 -1.747869 -0.295740 21 1 0 -1.051883 3.499436 -0.274820 22 1 0 1.024689 2.136306 0.949293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344473 0.000000 3 C 2.343697 2.791710 0.000000 4 C 1.475085 2.387400 1.342137 0.000000 5 H 2.148111 1.090805 3.792299 3.416138 0.000000 6 H 2.552142 2.723190 1.101013 2.139156 3.523049 7 C 3.678931 3.924410 1.465505 2.486882 4.943575 8 C 2.484681 1.496005 2.813810 2.795987 2.183933 9 O 4.441603 4.342808 2.374396 3.474964 5.262128 10 O 3.071624 2.412285 3.210179 3.026326 3.154716 11 O 4.327815 4.858313 2.339740 2.896174 5.931408 12 O 3.503884 2.391606 3.374915 3.799514 2.707957 13 C 4.785632 3.735729 4.273566 4.819636 4.073684 14 H 4.988537 4.166386 3.953011 4.696824 4.716840 15 H 5.059738 3.988619 4.824749 5.134251 4.293650 16 H 5.509606 4.371679 5.047774 5.678393 4.498159 17 C 5.694050 6.091314 3.683275 4.285188 7.157797 18 H 6.229870 6.804752 4.335076 4.764705 7.888183 19 H 5.842984 6.093117 4.054960 4.514926 7.145890 20 H 6.214194 6.497030 4.004329 4.872110 7.518675 21 H 1.087231 2.152518 3.183326 2.227967 2.558014 22 H 2.234823 3.196245 2.168856 1.087880 4.209750 6 7 8 9 10 6 H 0.000000 7 C 2.136148 0.000000 8 C 2.882153 3.411904 0.000000 9 O 2.649322 1.211414 3.492006 0.000000 10 O 3.624157 3.453879 1.212348 3.530153 0.000000 11 O 3.233706 1.367835 4.452263 2.276936 4.243538 12 O 3.059587 3.767109 1.372329 3.454902 2.254958 13 C 4.099009 4.179594 2.400295 3.498583 2.651531 14 H 3.879405 3.513532 2.807075 2.634125 2.876525 15 H 4.833851 4.718509 2.577608 4.131961 2.426414 16 H 4.671726 5.005913 3.230773 4.237156 3.670570 17 C 4.476612 2.394581 5.436431 2.701562 5.040347 18 H 5.186007 3.237256 6.295268 3.734233 5.874343 19 H 4.894233 2.771152 5.247231 2.863741 4.639157 20 H 4.576172 2.606509 5.777740 2.541451 5.517658 21 H 3.308996 4.581692 3.493526 5.429204 4.078417 22 H 3.138428 2.866287 3.466557 3.931711 3.335212 11 12 13 14 15 11 O 0.000000 12 O 5.020031 0.000000 13 C 5.367442 1.463290 0.000000 14 H 4.654364 2.080280 1.098185 0.000000 15 H 5.757655 2.111842 1.094556 1.807578 0.000000 16 H 6.261751 2.006974 1.093581 1.820316 1.817999 17 C 1.450663 5.866909 5.879033 4.993224 6.203161 18 H 2.001215 6.835569 6.928661 6.071181 7.220290 19 H 2.078952 5.717114 5.541842 4.671361 5.695450 20 H 2.098890 5.961921 5.867701 4.884623 6.326678 21 H 5.092981 4.458923 5.799462 6.050959 6.061686 22 H 2.787678 4.607789 5.468707 5.281471 5.625964 16 17 18 19 20 16 H 0.000000 17 C 6.755875 0.000000 18 H 7.823505 1.094812 0.000000 19 H 6.475543 1.094796 1.815590 0.000000 20 H 6.620302 1.095338 1.815545 1.802314 0.000000 21 H 6.460301 6.504857 6.923003 6.726471 7.056659 22 H 6.419080 4.071182 4.373121 4.221915 4.859562 21 22 21 H 0.000000 22 H 2.769247 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3387191 0.6962832 0.5249896 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 423.7586471278 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= 0.000057 -0.000030 0.000001 Rot= 1.000000 -0.000023 0.000013 -0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.204372576631 A.U. after 12 cycles NFock= 11 Conv=0.29D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.14D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.15D-03 Max=1.77D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.52D-04 Max=4.94D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.03D-04 Max=1.07D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.29D-05 Max=2.03D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.84D-06 Max=3.33D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=9.92D-07 Max=5.57D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 48 RMS=1.68D-07 Max=1.24D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.65D-08 Max=2.48D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.21D-09 Max=3.91D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002485423 -0.000815425 -0.002207854 2 6 -0.004897780 0.002272770 0.004203847 3 6 0.000258789 -0.002395063 -0.001017381 4 6 -0.003009196 -0.002575090 -0.002126971 5 1 -0.000452689 0.000342580 0.000815976 6 1 0.000109952 -0.000348758 -0.000116961 7 6 0.002915556 -0.000620411 -0.000082339 8 6 -0.003361520 0.001807585 0.002024610 9 8 0.005763572 -0.001426180 -0.000421022 10 8 -0.000586507 0.000110621 0.000402186 11 8 0.004129309 -0.000826242 -0.000216062 12 8 -0.002705477 0.003748456 0.000364858 13 6 0.001574910 0.002134598 -0.002009972 14 1 0.000208036 0.000416918 -0.000207387 15 1 0.000145547 -0.000028843 -0.000180585 16 1 0.000243954 0.000117294 -0.000231207 17 6 0.002103434 -0.001275364 0.001131008 18 1 0.000183061 -0.000147372 0.000150684 19 1 0.000075090 -0.000048225 0.000074679 20 1 0.000194403 -0.000140188 0.000127685 21 1 -0.000004907 -0.000088393 -0.000416915 22 1 -0.000402113 -0.000215268 -0.000060878 ------------------------------------------------------------------- Cartesian Forces: Max 0.005763572 RMS 0.001779193 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 = 0.000000011 at pt 70 Maximum DWI gradient std dev = 0.001698054 at pt 71 Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17345 NET REACTION COORDINATE UP TO THIS POINT = 5.89730 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.930548 2.432336 -0.103514 2 6 0 -1.941460 1.546506 -0.100172 3 6 0 0.693640 0.883580 -0.794907 4 6 0 0.419177 1.864854 0.078138 5 1 0 -2.972209 1.807683 -0.342887 6 1 0 0.118906 0.755457 -1.725219 7 6 0 1.521824 -0.289204 -0.498689 8 6 0 -1.758129 0.143539 0.384986 9 8 0 1.183106 -1.436658 -0.689599 10 8 0 -1.321196 -0.177627 1.469246 11 8 0 2.696688 0.065685 0.105721 12 8 0 -2.219615 -0.793539 -0.505024 13 6 0 -2.176460 -2.180496 -0.040602 14 1 0 -1.145157 -2.540313 -0.154943 15 1 0 -2.501767 -2.245171 1.002506 16 1 0 -2.868588 -2.680131 -0.724114 17 6 0 3.560738 -1.024338 0.519348 18 1 0 4.503112 -0.514106 0.743273 19 1 0 3.128690 -1.497349 1.407121 20 1 0 3.670547 -1.750812 -0.293017 21 1 0 -1.051994 3.497720 -0.283752 22 1 0 1.016225 2.131733 0.947902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344116 0.000000 3 C 2.348330 2.804617 0.000000 4 C 1.475395 2.388670 1.341803 0.000000 5 H 2.148458 1.090673 3.807457 3.417898 0.000000 6 H 2.557969 2.740737 1.101007 2.138462 3.545844 7 C 3.684708 3.939922 1.465967 2.487676 4.961607 8 C 2.482361 1.495763 2.819748 2.792444 2.184757 9 O 4.447487 4.360000 2.373641 3.474621 5.283237 10 O 3.072148 2.412558 3.211248 3.022551 3.154540 11 O 4.336088 4.873155 2.343562 2.902555 5.947453 12 O 3.497024 2.391043 3.373991 3.790825 2.712755 13 C 4.778543 3.734878 4.265561 4.807940 4.078009 14 H 4.977544 4.164035 3.938753 4.680488 4.720011 15 H 5.056786 3.988316 4.819793 5.126273 4.296164 16 H 5.502587 4.371880 5.039297 5.666560 4.505169 17 C 5.701596 6.104688 3.686145 4.290863 7.172390 18 H 6.238848 6.818359 4.339539 4.772880 7.902586 19 H 5.848235 6.102737 4.055517 4.517972 7.155887 20 H 6.221312 6.511845 4.006731 4.876701 7.536019 21 H 1.087325 2.152228 3.184689 2.227455 2.558700 22 H 2.232883 3.191998 2.167794 1.088201 4.204611 6 7 8 9 10 6 H 0.000000 7 C 2.136323 0.000000 8 C 2.889753 3.424360 0.000000 9 O 2.647716 1.211539 3.507509 0.000000 10 O 3.626176 3.459477 1.212303 3.537980 0.000000 11 O 3.236215 1.368051 4.464241 2.276071 4.249917 12 O 3.058912 3.775282 1.372298 3.467878 2.254828 13 C 4.089799 4.179010 2.399430 3.501595 2.650019 14 H 3.863382 3.506913 2.805409 2.631486 2.872502 15 H 4.828269 4.718970 2.576871 4.134634 2.426176 16 H 4.661609 5.004305 3.230532 4.238353 3.669847 17 C 4.477941 2.394575 5.447232 2.699017 5.045048 18 H 5.189076 3.237457 6.305871 3.731845 5.879015 19 H 4.893413 2.770152 5.255309 2.860982 4.641876 20 H 4.576762 2.606839 5.789541 2.538373 5.522498 21 H 3.311924 4.583834 3.492330 5.432170 4.080888 22 H 3.137658 2.865169 3.459311 3.929717 3.326933 11 12 13 14 15 11 O 0.000000 12 O 5.028052 0.000000 13 C 5.367896 1.463284 0.000000 14 H 4.649618 2.080441 1.098238 0.000000 15 H 5.759185 2.111752 1.094570 1.807536 0.000000 16 H 6.261025 2.007087 1.093557 1.820363 1.817957 17 C 1.451144 5.874954 5.879258 4.989819 6.203051 18 H 2.001449 6.843346 6.928779 6.067557 7.220257 19 H 2.079265 5.723287 5.541408 4.668360 5.694295 20 H 2.099299 5.971208 5.868205 4.881945 6.326155 21 H 5.097369 4.452775 5.793589 6.040125 6.061114 22 H 2.793166 4.597703 5.455794 5.264585 5.615740 16 17 18 19 20 16 H 0.000000 17 C 6.754560 0.000000 18 H 7.822202 1.094782 0.000000 19 H 6.473676 1.094782 1.815625 0.000000 20 H 6.618895 1.095335 1.815626 1.802310 0.000000 21 H 6.454438 6.509321 6.928833 6.729627 7.060422 22 H 6.406360 4.076639 4.381862 4.224171 4.864099 21 22 21 H 0.000000 22 H 2.767747 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3410200 0.6937471 0.5240269 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 423.6182253060 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= 0.000068 -0.000028 -0.000020 Rot= 1.000000 -0.000025 0.000015 -0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.205084408596 A.U. after 12 cycles NFock= 11 Conv=0.26D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.15D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.15D-03 Max=1.80D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.50D-04 Max=4.89D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.02D-04 Max=1.05D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.27D-05 Max=2.01D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.79D-06 Max=3.28D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=9.81D-07 Max=5.53D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 47 RMS=1.67D-07 Max=1.22D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=2.63D-08 Max=2.46D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.18D-09 Max=3.64D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002293051 -0.000811081 -0.002038285 2 6 -0.004475625 0.002091328 0.003870776 3 6 0.000173575 -0.002354068 -0.000945023 4 6 -0.002784085 -0.002453261 -0.002033937 5 1 -0.000406793 0.000316385 0.000739840 6 1 0.000094228 -0.000340569 -0.000105466 7 6 0.002738484 -0.000624071 -0.000090147 8 6 -0.003179297 0.001703888 0.001995153 9 8 0.005631412 -0.001455501 -0.000406418 10 8 -0.000721157 0.000140424 0.000532616 11 8 0.003849267 -0.000687710 -0.000232379 12 8 -0.002771980 0.003633796 0.000480024 13 6 0.001531560 0.002049420 -0.002044518 14 1 0.000202461 0.000411421 -0.000211998 15 1 0.000142079 -0.000043359 -0.000185935 16 1 0.000241805 0.000115745 -0.000238696 17 6 0.001971865 -0.001111640 0.001042803 18 1 0.000170850 -0.000130446 0.000140161 19 1 0.000070339 -0.000038646 0.000067880 20 1 0.000183061 -0.000124557 0.000118375 21 1 -0.000005353 -0.000088718 -0.000385026 22 1 -0.000363644 -0.000198781 -0.000069799 ------------------------------------------------------------------- Cartesian Forces: Max 0.005631412 RMS 0.001691335 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 = 0.000000010 at pt 70 Maximum DWI gradient std dev = 0.001692455 at pt 71 Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17345 NET REACTION COORDINATE UP TO THIS POINT = 6.07075 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.934801 2.430785 -0.107372 2 6 0 -1.949910 1.550391 -0.092852 3 6 0 0.693908 0.878984 -0.796706 4 6 0 0.413917 1.860145 0.074234 5 1 0 -2.981772 1.814908 -0.326471 6 1 0 0.120875 0.747571 -1.727602 7 6 0 1.527054 -0.290436 -0.498873 8 6 0 -1.764226 0.146804 0.388854 9 8 0 1.191313 -1.438829 -0.690192 10 8 0 -1.322349 -0.177405 1.470144 11 8 0 2.702168 0.064768 0.105369 12 8 0 -2.223746 -0.788253 -0.504242 13 6 0 -2.173495 -2.176549 -0.044656 14 1 0 -1.140324 -2.530822 -0.159982 15 1 0 -2.498535 -2.246372 0.998216 16 1 0 -2.863004 -2.677496 -0.729820 17 6 0 3.564500 -1.026365 0.521316 18 1 0 4.506995 -0.516957 0.746440 19 1 0 3.130285 -1.498159 1.408664 20 1 0 3.674722 -1.753554 -0.290353 21 1 0 -1.052096 3.495892 -0.292480 22 1 0 1.008160 2.127268 0.946237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343783 0.000000 3 C 2.352862 2.817086 0.000000 4 C 1.475686 2.389884 1.341495 0.000000 5 H 2.148814 1.090544 3.822002 3.419548 0.000000 6 H 2.563749 2.757731 1.101001 2.137827 3.567743 7 C 3.690399 3.955095 1.466417 2.488478 4.979127 8 C 2.480072 1.495519 2.825609 2.789056 2.185562 9 O 4.453533 4.377161 2.372976 3.474467 5.304125 10 O 3.072687 2.412896 3.212454 3.019072 3.154492 11 O 4.344058 4.887556 2.347295 2.908684 5.962940 12 O 3.490143 2.390290 3.373118 3.782316 2.717104 13 C 4.771354 3.733951 4.257213 4.796221 4.082213 14 H 4.966141 4.161278 3.923851 4.663809 4.722713 15 H 5.054047 3.988336 4.814695 5.118555 4.299106 16 H 5.495447 4.372013 5.030372 5.654635 4.512038 17 C 5.708838 6.117646 3.688879 4.296277 7.186462 18 H 6.247504 6.831541 4.343913 4.780770 7.916461 19 H 5.853195 6.112004 4.055909 4.520793 7.165497 20 H 6.228152 6.526220 4.008978 4.881045 7.552757 21 H 1.087417 2.151951 3.186060 2.226957 2.559397 22 H 2.230988 3.187894 2.166752 1.088517 4.199632 6 7 8 9 10 6 H 0.000000 7 C 2.136486 0.000000 8 C 2.897225 3.436824 0.000000 9 O 2.646205 1.211665 3.523320 0.000000 10 O 3.628230 3.465385 1.212252 3.546369 0.000000 11 O 3.238684 1.368273 4.476134 2.275171 4.256524 12 O 3.058205 3.783696 1.372265 3.481445 2.254740 13 C 4.080064 4.178253 2.398624 3.504694 2.648706 14 H 3.846546 3.499869 2.803596 2.628708 2.868626 15 H 4.822353 4.719357 2.576397 4.137370 2.426264 16 H 4.650826 5.002399 3.230389 4.239499 3.669321 17 C 4.479177 2.394486 5.457947 2.696273 5.049980 18 H 5.192105 3.237617 6.316380 3.729276 5.883901 19 H 4.892444 2.769051 5.263284 2.858028 4.644795 20 H 4.577241 2.607043 5.801279 2.535003 5.527595 21 H 3.314921 4.585944 3.491094 5.435304 4.083257 22 H 3.136917 2.864068 3.452396 3.927912 3.319227 11 12 13 14 15 11 O 0.000000 12 O 5.036259 0.000000 13 C 5.368249 1.463253 0.000000 14 H 4.644593 2.080593 1.098295 0.000000 15 H 5.760717 2.111635 1.094581 1.807504 0.000000 16 H 6.260087 2.007180 1.093536 1.820400 1.817915 17 C 1.451619 5.883219 5.879441 4.986274 6.202922 18 H 2.001693 6.851327 6.928855 6.063783 7.220230 19 H 2.079568 5.729645 5.540978 4.665313 5.693146 20 H 2.099703 5.980760 5.868640 4.879120 6.325535 21 H 5.101509 4.446516 5.787533 6.028816 6.060666 22 H 2.798327 4.587960 5.443127 5.247619 5.606099 16 17 18 19 20 16 H 0.000000 17 C 6.753101 0.000000 18 H 7.820751 1.094749 0.000000 19 H 6.471743 1.094769 1.815662 0.000000 20 H 6.617300 1.095335 1.815706 1.802303 0.000000 21 H 6.448361 6.513526 6.934392 6.732514 7.063957 22 H 6.393812 4.081768 4.390181 4.226225 4.868315 21 22 21 H 0.000000 22 H 2.766261 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3433615 0.6912056 0.5230708 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 423.4787829710 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= 0.000079 -0.000025 -0.000041 Rot= 1.000000 -0.000027 0.000017 -0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.205758529149 A.U. after 11 cycles NFock= 10 Conv=0.79D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.16D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.15D-03 Max=1.82D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.49D-04 Max=4.85D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.01D-04 Max=1.03D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.25D-05 Max=1.99D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.74D-06 Max=3.22D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=9.71D-07 Max=5.50D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 46 RMS=1.65D-07 Max=1.19D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=2.60D-08 Max=2.43D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.14D-09 Max=3.12D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002101072 -0.000806046 -0.001885171 2 6 -0.004082924 0.001928717 0.003565321 3 6 0.000100047 -0.002311508 -0.000876790 4 6 -0.002562614 -0.002339880 -0.001938538 5 1 -0.000365004 0.000293489 0.000671057 6 1 0.000079106 -0.000332160 -0.000094192 7 6 0.002569361 -0.000628728 -0.000100302 8 6 -0.003010927 0.001604956 0.001960400 9 8 0.005483382 -0.001476662 -0.000395644 10 8 -0.000847965 0.000167646 0.000649625 11 8 0.003576788 -0.000558574 -0.000243107 12 8 -0.002817483 0.003508503 0.000580939 13 6 0.001484826 0.001961978 -0.002069855 14 1 0.000196067 0.000404477 -0.000215384 15 1 0.000138495 -0.000056490 -0.000190609 16 1 0.000238678 0.000114282 -0.000244824 17 6 0.001852700 -0.000949724 0.000959637 18 1 0.000159450 -0.000113103 0.000129985 19 1 0.000066942 -0.000029364 0.000061650 20 1 0.000173200 -0.000109065 0.000109558 21 1 -0.000003861 -0.000088877 -0.000356896 22 1 -0.000327191 -0.000183869 -0.000076862 ------------------------------------------------------------------- Cartesian Forces: Max 0.005483382 RMS 0.001608138 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 = 0.000000009 at pt 70 Maximum DWI gradient std dev = 0.001699355 at pt 71 Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17345 NET REACTION COORDINATE UP TO THIS POINT = 6.24420 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.938893 2.429158 -0.111140 2 6 0 -1.958044 1.554172 -0.085733 3 6 0 0.694050 0.874224 -0.798466 4 6 0 0.408821 1.855403 0.070313 5 1 0 -2.990832 1.821994 -0.310749 6 1 0 0.122590 0.739458 -1.729844 7 6 0 1.532230 -0.291745 -0.499089 8 6 0 -1.770324 0.150049 0.392860 9 8 0 1.199733 -1.441149 -0.690803 10 8 0 -1.323757 -0.177131 1.471262 11 8 0 2.707534 0.063993 0.104984 12 8 0 -2.228162 -0.782875 -0.503272 13 6 0 -2.170467 -2.172567 -0.048977 14 1 0 -1.135370 -2.521003 -0.165371 15 1 0 -2.495224 -2.247950 0.993605 16 1 0 -2.857205 -2.674758 -0.735981 17 6 0 3.568235 -1.028170 0.523226 18 1 0 4.510820 -0.519531 0.749535 19 1 0 3.131902 -1.498789 1.410144 20 1 0 3.678903 -1.756067 -0.287753 21 1 0 -1.052145 3.493951 -0.301034 22 1 0 1.000518 2.122904 0.944315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343471 0.000000 3 C 2.357274 2.829120 0.000000 4 C 1.475959 2.391054 1.341210 0.000000 5 H 2.149173 1.090418 3.835947 3.421105 0.000000 6 H 2.569443 2.774148 1.100996 2.137247 3.588748 7 C 3.695981 3.969923 1.466853 2.489279 4.996144 8 C 2.477829 1.495277 2.831400 2.785846 2.186346 9 O 4.459710 4.394271 2.372396 3.474492 5.324790 10 O 3.073249 2.413289 3.213807 3.015904 3.154553 11 O 4.351683 4.901492 2.350918 2.914521 5.977857 12 O 3.483266 2.389371 3.372305 3.774014 2.721043 13 C 4.764086 3.732969 4.248544 4.784505 4.086323 14 H 4.954356 4.158147 3.908344 4.646827 4.724987 15 H 5.051532 3.988693 4.809466 5.111111 4.302489 16 H 5.488198 4.372090 5.021015 5.642641 4.518790 17 C 5.715746 6.130178 3.691466 4.301398 7.200022 18 H 6.255790 6.844277 4.348172 4.788325 7.929800 19 H 5.857853 6.120928 4.056140 4.523374 7.174743 20 H 6.234689 6.540158 4.011061 4.885116 7.568911 21 H 1.087506 2.151685 3.187413 2.226468 2.560086 22 H 2.229146 3.183951 2.165736 1.088827 4.194831 6 7 8 9 10 6 H 0.000000 7 C 2.136638 0.000000 8 C 2.904548 3.449292 0.000000 9 O 2.644786 1.211791 3.539417 0.000000 10 O 3.630308 3.471611 1.212196 3.555316 0.000000 11 O 3.241108 1.368501 4.487927 2.274246 4.263351 12 O 3.057452 3.792331 1.372230 3.495563 2.254696 13 C 4.069806 4.177327 2.397890 3.507872 2.647604 14 H 3.828923 3.492427 2.801661 2.625808 2.864925 15 H 4.816092 4.719668 2.576194 4.140154 2.426682 16 H 4.639377 5.000201 3.230345 4.240588 3.668996 17 C 4.480324 2.394320 5.468584 2.693366 5.055159 18 H 5.195088 3.237738 6.326794 3.726560 5.889008 19 H 4.891342 2.767864 5.271180 2.854921 4.647947 20 H 4.577623 2.607126 5.812966 2.531384 5.532972 21 H 3.317941 4.587997 3.489836 5.438575 4.085541 22 H 3.136209 2.862982 3.445842 3.926293 3.312112 11 12 13 14 15 11 O 0.000000 12 O 5.044626 0.000000 13 C 5.368501 1.463200 0.000000 14 H 4.639311 2.080735 1.098355 0.000000 15 H 5.762241 2.111494 1.094590 1.807482 0.000000 16 H 6.258938 2.007255 1.093518 1.820427 1.817874 17 C 1.452086 5.891696 5.879606 4.982631 6.202795 18 H 2.001946 6.859501 6.928907 6.059902 7.220226 19 H 2.079860 5.736198 5.540589 4.662271 5.692038 20 H 2.100100 5.990573 5.869039 4.876200 6.324846 21 H 5.105355 4.440176 5.781315 6.017060 6.060363 22 H 2.803122 4.578585 5.430732 5.230612 5.597054 16 17 18 19 20 16 H 0.000000 17 C 6.751529 0.000000 18 H 7.819179 1.094713 0.000000 19 H 6.469788 1.094757 1.815700 0.000000 20 H 6.615558 1.095339 1.815785 1.802292 0.000000 21 H 6.442080 6.517431 6.939620 6.735119 7.067226 22 H 6.381457 4.086534 4.398025 4.228055 4.872182 21 22 21 H 0.000000 22 H 2.764795 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3457349 0.6886628 0.5221220 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 423.3402949194 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= 0.000090 -0.000021 -0.000061 Rot= 1.000000 -0.000029 0.000019 -0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206397302324 A.U. after 11 cycles NFock= 10 Conv=0.92D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.16D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.15D-03 Max=1.85D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.47D-04 Max=4.81D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.01D-04 Max=1.02D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.23D-05 Max=1.96D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.68D-06 Max=3.17D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=9.62D-07 Max=5.46D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.63D-07 Max=1.16D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=2.58D-08 Max=2.40D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.11D-09 Max=3.08D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001911887 -0.000800137 -0.001746094 2 6 -0.003718013 0.001783029 0.003285690 3 6 0.000036869 -0.002267764 -0.000812976 4 6 -0.002346881 -0.002234099 -0.001842526 5 1 -0.000326935 0.000273485 0.000609014 6 1 0.000064726 -0.000323589 -0.000083303 7 6 0.002407912 -0.000634491 -0.000112080 8 6 -0.002855006 0.001510884 0.001920909 9 8 0.005322023 -0.001490673 -0.000388671 10 8 -0.000967276 0.000191456 0.000753790 11 8 0.003312643 -0.000439586 -0.000248940 12 8 -0.002842611 0.003375405 0.000667486 13 6 0.001435179 0.001874384 -0.002085739 14 1 0.000188957 0.000396301 -0.000217544 15 1 0.000134842 -0.000068045 -0.000194543 16 1 0.000234614 0.000112971 -0.000249504 17 6 0.001746014 -0.000790616 0.000881769 18 1 0.000148866 -0.000095425 0.000120201 19 1 0.000064851 -0.000020429 0.000056008 20 1 0.000164834 -0.000093816 0.000101277 21 1 -0.000000920 -0.000088866 -0.000331853 22 1 -0.000292800 -0.000170379 -0.000082370 ------------------------------------------------------------------- Cartesian Forces: Max 0.005322023 RMS 0.001529397 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 = 0.000000009 at pt 70 Maximum DWI gradient std dev = 0.001720004 at pt 71 Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17345 NET REACTION COORDINATE UP TO THIS POINT = 6.41765 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.942802 2.427456 -0.114824 2 6 0 -1.965854 1.557859 -0.078812 3 6 0 0.694070 0.869302 -0.800188 4 6 0 0.403911 1.850624 0.066387 5 1 0 -2.999397 1.828970 -0.295690 6 1 0 0.124036 0.731127 -1.731934 7 6 0 1.537345 -0.293139 -0.499344 8 6 0 -1.776425 0.153270 0.396996 9 8 0 1.208339 -1.443615 -0.691440 10 8 0 -1.325433 -0.176805 1.472600 11 8 0 2.712766 0.063363 0.104573 12 8 0 -2.232844 -0.777424 -0.502118 13 6 0 -2.167386 -2.168558 -0.053559 14 1 0 -1.130316 -2.510885 -0.171101 15 1 0 -2.491839 -2.249900 0.988676 16 1 0 -2.851214 -2.671913 -0.742588 17 6 0 3.571955 -1.029730 0.525075 18 1 0 4.514588 -0.521782 0.752550 19 1 0 3.133569 -1.499224 1.411564 20 1 0 3.683113 -1.758324 -0.285220 21 1 0 -1.052104 3.491899 -0.309436 22 1 0 0.993323 2.118634 0.942153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343179 0.000000 3 C 2.361550 2.840720 0.000000 4 C 1.476214 2.392191 1.340946 0.000000 5 H 2.149530 1.090297 3.849309 3.422583 0.000000 6 H 2.575019 2.789971 1.100991 2.136717 3.608863 7 C 3.701435 3.984400 1.467272 2.490069 5.012668 8 C 2.475643 1.495041 2.837128 2.782836 2.187109 9 O 4.465992 4.411311 2.371895 3.474683 5.345229 10 O 3.073841 2.413727 3.215322 3.013061 3.154701 11 O 4.358928 4.914940 2.354414 2.920030 5.992194 12 O 3.476415 2.388309 3.371554 3.765941 2.724612 13 C 4.756753 3.731948 4.239573 4.772816 4.090367 14 H 4.942220 4.154674 3.892274 4.629580 4.726873 15 H 5.049246 3.989389 4.804110 5.103948 4.306321 16 H 5.480848 4.372120 5.011243 5.630597 4.525442 17 C 5.722293 6.142282 3.693896 4.306198 7.213078 18 H 6.263661 6.856545 4.352295 4.795498 7.942595 19 H 5.862207 6.129526 4.056219 4.525706 7.183652 20 H 6.240903 6.553663 4.012977 4.888895 7.584505 21 H 1.087594 2.151427 3.188727 2.225985 2.560756 22 H 2.227364 3.180183 2.164748 1.089129 4.190223 6 7 8 9 10 6 H 0.000000 7 C 2.136782 0.000000 8 C 2.911703 3.461759 0.000000 9 O 2.643453 1.211916 3.555778 0.000000 10 O 3.632401 3.478159 1.212133 3.564811 0.000000 11 O 3.243484 1.368731 4.499604 2.273306 4.270390 12 O 3.056642 3.801165 1.372194 3.510184 2.254695 13 C 4.059031 4.176236 2.397235 3.511118 2.646720 14 H 3.810543 3.484616 2.799627 2.622808 2.861425 15 H 4.809474 4.719898 2.576263 4.142970 2.427428 16 H 4.627267 4.997717 3.230400 4.241616 3.668873 17 C 4.481390 2.394085 5.479148 2.690333 5.060602 18 H 5.198018 3.237823 6.337110 3.723731 5.894347 19 H 4.890126 2.766612 5.279027 2.851706 4.651366 20 H 4.577922 2.607093 5.824617 2.527560 5.538651 21 H 3.320944 4.589970 3.488572 5.441951 4.087757 22 H 3.135535 2.861909 3.439674 3.924854 3.305608 11 12 13 14 15 11 O 0.000000 12 O 5.053123 0.000000 13 C 5.368646 1.463127 0.000000 14 H 4.633792 2.080871 1.098416 0.000000 15 H 5.763744 2.111334 1.094596 1.807468 0.000000 16 H 6.257579 2.007310 1.093503 1.820444 1.817834 17 C 1.452543 5.900379 5.879777 4.978939 6.202688 18 H 2.002207 6.867852 6.928958 6.055956 7.220261 19 H 2.080139 5.742957 5.540281 4.659291 5.691007 20 H 2.100489 6.000645 5.869437 4.873239 6.324119 21 H 5.108866 4.433779 5.774955 6.004887 6.060214 22 H 2.807519 4.569598 5.418629 5.213599 5.588614 16 17 18 19 20 16 H 0.000000 17 C 6.749877 0.000000 18 H 7.817515 1.094675 0.000000 19 H 6.467858 1.094746 1.815739 0.000000 20 H 6.613717 1.095346 1.815862 1.802278 0.000000 21 H 6.435604 6.521002 6.944460 6.737433 7.070198 22 H 6.369314 4.090903 4.405344 4.229644 4.875675 21 22 21 H 0.000000 22 H 2.763351 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3481318 0.6861221 0.5211814 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 423.2027375920 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= 0.000102 -0.000017 -0.000081 Rot= 1.000000 -0.000031 0.000021 -0.000009 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.207002951926 A.U. after 11 cycles NFock= 10 Conv=0.90D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.17D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.15D-03 Max=1.88D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.46D-04 Max=4.76D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.00D-04 Max=1.00D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.21D-05 Max=1.94D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.64D-06 Max=3.12D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=9.53D-07 Max=5.43D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.61D-07 Max=1.14D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=2.56D-08 Max=2.38D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.08D-09 Max=3.05D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001727558 -0.000793184 -0.001618876 2 6 -0.003379387 0.001652416 0.003030020 3 6 -0.000017219 -0.002223174 -0.000753704 4 6 -0.002138650 -0.002135168 -0.001747349 5 1 -0.000292245 0.000255974 0.000553134 6 1 0.000051184 -0.000314922 -0.000072921 7 6 0.002253943 -0.000641341 -0.000124873 8 6 -0.002710100 0.001421675 0.001877182 9 8 0.005149912 -0.001498585 -0.000385345 10 8 -0.001079359 0.000211280 0.000845807 11 8 0.003057482 -0.000331192 -0.000250578 12 8 -0.002848188 0.003237130 0.000739709 13 6 0.001383022 0.001788414 -0.002092092 14 1 0.000181232 0.000387091 -0.000218498 15 1 0.000131151 -0.000077884 -0.000197684 16 1 0.000229655 0.000111858 -0.000252687 17 6 0.001651558 -0.000635233 0.000809308 18 1 0.000139083 -0.000077517 0.000110841 19 1 0.000063987 -0.000011882 0.000050953 20 1 0.000157938 -0.000078905 0.000093562 21 1 0.000003047 -0.000088676 -0.000309315 22 1 -0.000260489 -0.000158176 -0.000086594 ------------------------------------------------------------------- Cartesian Forces: Max 0.005149912 RMS 0.001454919 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 = 0.000000008 at pt 70 Maximum DWI gradient std dev = 0.001755729 at pt 71 Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17345 NET REACTION COORDINATE UP TO THIS POINT = 6.59110 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.946504 2.425679 -0.118425 2 6 0 -1.973335 1.561461 -0.072081 3 6 0 0.693975 0.864219 -0.801870 4 6 0 0.399207 1.845808 0.062466 5 1 0 -3.007472 1.835863 -0.281264 6 1 0 0.125202 0.722585 -1.733861 7 6 0 1.542389 -0.294623 -0.499643 8 6 0 -1.782532 0.156466 0.401253 9 8 0 1.217103 -1.446225 -0.692109 10 8 0 -1.327388 -0.176431 1.474158 11 8 0 2.717848 0.062878 0.104139 12 8 0 -2.237772 -0.771919 -0.500790 13 6 0 -2.164261 -2.164528 -0.058393 14 1 0 -1.125185 -2.500495 -0.177155 15 1 0 -2.488383 -2.252208 0.983435 16 1 0 -2.845054 -2.668953 -0.749624 17 6 0 3.575671 -1.031020 0.526864 18 1 0 4.518301 -0.523661 0.755476 19 1 0 3.135319 -1.499451 1.412928 20 1 0 3.687379 -1.760297 -0.282754 21 1 0 -1.051940 3.489738 -0.317701 22 1 0 0.986595 2.114449 0.939765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342907 0.000000 3 C 2.365676 2.851891 0.000000 4 C 1.476452 2.393306 1.340702 0.000000 5 H 2.149881 1.090181 3.862102 3.423991 0.000000 6 H 2.580449 2.805189 1.100987 2.136235 3.628095 7 C 3.706745 3.998521 1.467673 2.490839 5.028707 8 C 2.473526 1.494812 2.842799 2.780043 2.187849 9 O 4.472354 4.428262 2.371468 3.475028 5.365439 10 O 3.074470 2.414202 3.217012 3.010558 3.154920 11 O 4.365758 4.927880 2.357766 2.925179 6.005939 12 O 3.469612 2.387129 3.370866 3.758113 2.727849 13 C 4.749372 3.730903 4.230317 4.761174 4.094363 14 H 4.929763 4.150890 3.875682 4.612108 4.728409 15 H 5.047188 3.990421 4.798628 5.097068 4.310597 16 H 5.473406 4.372112 5.001076 5.618522 4.532010 17 C 5.728458 6.153955 3.696165 4.310653 7.225640 18 H 6.271076 6.868327 4.356260 4.802247 7.954837 19 H 5.866256 6.137815 4.056159 4.527782 7.192252 20 H 6.246781 6.566746 4.014728 4.892366 7.599567 21 H 1.087681 2.151174 3.189982 2.225502 2.561393 22 H 2.225646 3.176603 2.163791 1.089424 4.185820 6 7 8 9 10 6 H 0.000000 7 C 2.136920 0.000000 8 C 2.918673 3.474219 0.000000 9 O 2.642202 1.212040 3.572376 0.000000 10 O 3.634506 3.485037 1.212066 3.574846 0.000000 11 O 3.245809 1.368965 4.511148 2.272364 4.277634 12 O 3.055757 3.810174 1.372160 3.525259 2.254734 13 C 4.047747 4.174985 2.396666 3.514425 2.646054 14 H 3.791444 3.476467 2.797517 2.619729 2.858146 15 H 4.802491 4.720040 2.576601 4.145803 2.428491 16 H 4.614506 4.994956 3.230551 4.242581 3.668948 17 C 4.482382 2.393791 5.489649 2.687217 5.066328 18 H 5.200889 3.237875 6.347325 3.720824 5.899928 19 H 4.888817 2.765314 5.286852 2.848432 4.655092 20 H 4.578158 2.606957 5.836247 2.523584 5.544661 21 H 3.323900 4.591844 3.487314 5.445408 4.089918 22 H 3.134894 2.860845 3.433913 3.923589 3.299731 11 12 13 14 15 11 O 0.000000 12 O 5.061718 0.000000 13 C 5.368682 1.463038 0.000000 14 H 4.628057 2.081000 1.098479 0.000000 15 H 5.765208 2.111157 1.094600 1.807463 0.000000 16 H 6.256012 2.007348 1.093491 1.820452 1.817796 17 C 1.452986 5.909257 5.879982 4.975244 6.202621 18 H 2.002473 6.876362 6.929031 6.051992 7.220350 19 H 2.080404 5.749932 5.540096 4.656431 5.690090 20 H 2.100868 6.010977 5.869876 4.870300 6.323389 21 H 5.112008 4.427351 5.768468 5.992329 6.060220 22 H 2.811486 4.561015 5.406835 5.196618 5.580777 16 17 18 19 20 16 H 0.000000 17 C 6.748181 0.000000 18 H 7.815791 1.094636 0.000000 19 H 6.466005 1.094736 1.815778 0.000000 20 H 6.611831 1.095356 1.815935 1.802262 0.000000 21 H 6.428941 6.524211 6.948860 6.739452 7.072852 22 H 6.357397 4.094848 4.412090 4.230978 4.878776 21 22 21 H 0.000000 22 H 2.761931 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3505443 0.6835871 0.5202497 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 423.0660932745 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= 0.000115 -0.000011 -0.000100 Rot= 1.000000 -0.000033 0.000022 -0.000010 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.207577569368 A.U. after 11 cycles NFock= 10 Conv=0.79D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.17D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.15D-03 Max=1.91D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.44D-04 Max=4.72D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.94D-05 Max=9.89D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.19D-05 Max=1.92D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.59D-06 Max=3.07D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=9.44D-07 Max=5.40D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.60D-07 Max=1.11D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=2.54D-08 Max=2.35D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.06D-09 Max=3.01D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001549813 -0.000785054 -0.001501643 2 6 -0.003065645 0.001535113 0.002796483 3 6 -0.000063431 -0.002178047 -0.000698943 4 6 -0.001939347 -0.002042434 -0.001654170 5 1 -0.000260607 0.000240586 0.000502862 6 1 0.000038538 -0.000306222 -0.000063122 7 6 0.002107317 -0.000649215 -0.000138158 8 6 -0.002574838 0.001337338 0.001829718 9 8 0.004969625 -0.001501401 -0.000385419 10 8 -0.001184407 0.000226785 0.000926416 11 8 0.002811862 -0.000233520 -0.000248707 12 8 -0.002835210 0.003096032 0.000797817 13 6 0.001328698 0.001705490 -0.002089017 14 1 0.000172991 0.000377013 -0.000218286 15 1 0.000127437 -0.000085919 -0.000199990 16 1 0.000223845 0.000110964 -0.000254352 17 6 0.001568807 -0.000484416 0.000742236 18 1 0.000130076 -0.000059503 0.000101928 19 1 0.000064242 -0.000003759 0.000046470 20 1 0.000152440 -0.000064412 0.000086420 21 1 0.000007679 -0.000088283 -0.000288777 22 1 -0.000230259 -0.000147135 -0.000089767 ------------------------------------------------------------------- Cartesian Forces: Max 0.004969625 RMS 0.001384524 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 = 0.000000007 at pt 70 Maximum DWI gradient std dev = 0.001807562 at pt 71 Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17345 NET REACTION COORDINATE UP TO THIS POINT = 6.76455 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.949983 2.423827 -0.121945 2 6 0 -1.980482 1.564986 -0.065534 3 6 0 0.693771 0.858977 -0.803512 4 6 0 0.394726 1.840953 0.058560 5 1 0 -3.015065 1.842697 -0.267439 6 1 0 0.126078 0.713839 -1.735618 7 6 0 1.547354 -0.296205 -0.499990 8 6 0 -1.788646 0.159633 0.405619 9 8 0 1.225999 -1.448977 -0.692817 10 8 0 -1.329633 -0.176012 1.475935 11 8 0 2.722761 0.062534 0.103689 12 8 0 -2.242922 -0.766377 -0.499298 13 6 0 -2.161105 -2.160482 -0.063467 14 1 0 -1.120003 -2.489865 -0.183515 15 1 0 -2.484863 -2.254852 0.977890 16 1 0 -2.838752 -2.665869 -0.757068 17 6 0 3.579397 -1.032018 0.528591 18 1 0 4.521959 -0.525119 0.758307 19 1 0 3.137185 -1.499460 1.414240 20 1 0 3.691733 -1.761963 -0.280355 21 1 0 -1.051625 3.487469 -0.325835 22 1 0 0.980348 2.110343 0.937163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342653 0.000000 3 C 2.369644 2.862636 0.000000 4 C 1.476674 2.394404 1.340475 0.000000 5 H 2.150220 1.090070 3.874344 3.425340 0.000000 6 H 2.585712 2.819792 1.100982 2.135798 3.646457 7 C 3.711897 4.012283 1.468052 2.491581 5.044269 8 C 2.471488 1.494591 2.848415 2.777481 2.188565 9 O 4.478772 4.445107 2.371112 3.475517 5.385414 10 O 3.075144 2.414705 3.218889 3.008408 3.155189 11 O 4.372146 4.940293 2.360962 2.929942 6.019084 12 O 3.462873 2.385850 3.370235 3.750542 2.730793 13 C 4.741954 3.729845 4.220796 4.749595 4.098328 14 H 4.917017 4.146825 3.858615 4.594452 4.729629 15 H 5.045348 3.991779 4.793020 5.090465 4.315306 16 H 5.465879 4.372068 4.990532 5.606432 4.538501 17 C 5.734226 6.165198 3.698271 4.314745 7.237720 18 H 6.277998 6.879606 4.360049 4.808533 7.966519 19 H 5.870007 6.145818 4.055974 4.529604 7.200572 20 H 6.252316 6.579419 4.016317 4.895521 7.614124 21 H 1.087768 2.150924 3.191168 2.225018 2.561988 22 H 2.223996 3.173221 2.162868 1.089710 4.181630 6 7 8 9 10 6 H 0.000000 7 C 2.137053 0.000000 8 C 2.925441 3.486662 0.000000 9 O 2.641029 1.212160 3.589188 0.000000 10 O 3.636620 3.492246 1.211993 3.585412 0.000000 11 O 3.248079 1.369198 4.522542 2.271428 4.285075 12 O 3.054781 3.819327 1.372128 3.540736 2.254811 13 C 4.035966 4.173578 2.396185 3.517783 2.645605 14 H 3.771666 3.468010 2.795353 2.616594 2.855106 15 H 4.795130 4.720086 2.577199 4.148638 2.429853 16 H 4.601109 4.991925 3.230793 4.243484 3.669214 17 C 4.483311 2.393449 5.500095 2.684059 5.072355 18 H 5.203696 3.237898 6.357437 3.717879 5.905759 19 H 4.887440 2.763994 5.294687 2.845148 4.659162 20 H 4.578350 2.606731 5.847875 2.519510 5.551028 21 H 3.326785 4.593606 3.486075 5.448922 4.092036 22 H 3.134288 2.859787 3.428577 3.922491 3.294497 11 12 13 14 15 11 O 0.000000 12 O 5.070375 0.000000 13 C 5.368603 1.462933 0.000000 14 H 4.622128 2.081124 1.098544 0.000000 15 H 5.766616 2.110967 1.094600 1.807467 0.000000 16 H 6.254240 2.007368 1.093482 1.820450 1.817760 17 C 1.453414 5.918321 5.880249 4.971597 6.202616 18 H 2.002741 6.885012 6.929146 6.048056 7.220509 19 H 2.080653 5.757134 5.540076 4.653748 5.689327 20 H 2.101235 6.021567 5.870398 4.867445 6.322695 21 H 5.114750 4.420915 5.761870 5.979419 6.060374 22 H 2.814996 4.552847 5.395363 5.179702 5.573534 16 17 18 19 20 16 H 0.000000 17 C 6.746482 0.000000 18 H 7.814040 1.094595 0.000000 19 H 6.464279 1.094727 1.815816 0.000000 20 H 6.609957 1.095369 1.816006 1.802244 0.000000 21 H 6.422099 6.527035 6.952774 6.741176 7.075172 22 H 6.345719 4.098344 4.418218 4.232048 4.881466 21 22 21 H 0.000000 22 H 2.760536 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3529651 0.6810609 0.5193276 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 422.9303540376 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= 0.000127 -0.000004 -0.000118 Rot= 1.000000 -0.000035 0.000024 -0.000011 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.208123121470 A.U. after 11 cycles NFock= 10 Conv=0.80D-08 -V/T= 0.9947 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.18D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.15D-03 Max=1.95D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.43D-04 Max=4.68D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.89D-05 Max=9.75D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.17D-05 Max=1.90D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.54D-06 Max=3.02D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=9.35D-07 Max=5.37D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.58D-07 Max=1.09D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=2.52D-08 Max=2.32D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.03D-09 Max=2.97D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001380019 -0.000775634 -0.001392810 2 6 -0.002775458 0.001429546 0.002583310 3 6 -0.000102893 -0.002132692 -0.000648532 4 6 -0.001750077 -0.001955339 -0.001563866 5 1 -0.000231770 0.000226987 0.000457670 6 1 0.000026812 -0.000297550 -0.000053947 7 6 0.001967877 -0.000657991 -0.000151537 8 6 -0.002447971 0.001257774 0.001779006 9 8 0.004783715 -0.001500015 -0.000388534 10 8 -0.001282551 0.000237876 0.000996378 11 8 0.002576264 -0.000146433 -0.000243973 12 8 -0.002804786 0.002954195 0.000842186 13 6 0.001272489 0.001626648 -0.002076774 14 1 0.000164333 0.000366214 -0.000216965 15 1 0.000123695 -0.000092114 -0.000201432 16 1 0.000217235 0.000110292 -0.000254517 17 6 0.001496988 -0.000338931 0.000680408 18 1 0.000121807 -0.000041523 0.000093474 19 1 0.000065484 0.000003913 0.000042527 20 1 0.000148231 -0.000050410 0.000079847 21 1 0.000012682 -0.000087670 -0.000269832 22 1 -0.000202089 -0.000137138 -0.000092087 ------------------------------------------------------------------- Cartesian Forces: Max 0.004783715 RMS 0.001318044 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 = 0.000000007 at pt 70 Maximum DWI gradient std dev = 0.001874360 at pt 71 Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17345 NET REACTION COORDINATE UP TO THIS POINT = 6.93800 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.953222 2.421902 -0.125381 2 6 0 -1.987291 1.568441 -0.059165 3 6 0 0.693461 0.853577 -0.805117 4 6 0 0.390482 1.836059 0.054674 5 1 0 -3.022182 1.849491 -0.254185 6 1 0 0.126658 0.704898 -1.737200 7 6 0 1.552233 -0.297892 -0.500389 8 6 0 -1.794764 0.162768 0.410083 9 8 0 1.235001 -1.451868 -0.693571 10 8 0 -1.332179 -0.175553 1.477927 11 8 0 2.727491 0.062330 0.103227 12 8 0 -2.248269 -0.760813 -0.497657 13 6 0 -2.157930 -2.156421 -0.068765 14 1 0 -1.114795 -2.479024 -0.190157 15 1 0 -2.481286 -2.257805 0.972055 16 1 0 -2.832338 -2.662652 -0.764893 17 6 0 3.583148 -1.032704 0.530258 18 1 0 4.525566 -0.526107 0.761035 19 1 0 3.139202 -1.499241 1.415506 20 1 0 3.696205 -1.763298 -0.278022 21 1 0 -1.051137 3.485098 -0.333839 22 1 0 0.974598 2.106310 0.934358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342416 0.000000 3 C 2.373446 2.872961 0.000000 4 C 1.476878 2.395492 1.340264 0.000000 5 H 2.150545 1.089964 3.886049 3.426638 0.000000 6 H 2.590792 2.833776 1.100977 2.135402 3.663962 7 C 3.716882 4.025681 1.468411 2.492290 5.059362 8 C 2.469535 1.494381 2.853978 2.775161 2.189256 9 O 4.485226 4.461828 2.370820 3.476140 5.405150 10 O 3.075870 2.415230 3.220965 3.006625 3.155491 11 O 4.378069 4.952162 2.363988 2.934295 6.031619 12 O 3.456214 2.384493 3.369654 3.743237 2.733478 13 C 4.734508 3.728780 4.211025 4.738094 4.102273 14 H 4.904017 4.142509 3.841119 4.576652 4.730567 15 H 5.043709 3.993445 4.787281 5.084128 4.320430 16 H 5.458273 4.371991 4.979633 5.594342 4.544920 17 C 5.739583 6.176016 3.700213 4.318461 7.249330 18 H 6.284394 6.890367 4.363644 4.814322 7.977633 19 H 5.873468 6.153556 4.055683 4.531176 7.208642 20 H 6.257505 6.591700 4.017752 4.898353 7.628206 21 H 1.087855 2.150676 3.192276 2.224530 2.562533 22 H 2.222416 3.170044 2.161978 1.089987 4.177660 6 7 8 9 10 6 H 0.000000 7 C 2.137184 0.000000 8 C 2.931994 3.499079 0.000000 9 O 2.639929 1.212277 3.606186 0.000000 10 O 3.638741 3.499790 1.211914 3.596498 0.000000 11 O 3.250292 1.369432 4.533766 2.270509 4.292704 12 O 3.053695 3.828593 1.372101 3.556559 2.254924 13 C 4.023700 4.172018 2.395793 3.521187 2.645365 14 H 3.751253 3.459280 2.793155 2.613430 2.852322 15 H 4.787383 4.720024 2.578042 4.151462 2.431486 16 H 4.587094 4.988638 3.231118 4.244329 3.669656 17 C 4.484189 2.393073 5.510493 2.680905 5.078703 18 H 5.206433 3.237897 6.367439 3.714933 5.911852 19 H 4.886021 2.762673 5.302562 2.841905 4.663614 20 H 4.578521 2.606430 5.859519 2.515391 5.557781 21 H 3.329585 4.595246 3.484864 5.452474 4.094123 22 H 3.133717 2.858732 3.423680 3.921555 3.289922 11 12 13 14 15 11 O 0.000000 12 O 5.079057 0.000000 13 C 5.368405 1.462816 0.000000 14 H 4.616028 2.081243 1.098608 0.000000 15 H 5.767950 2.110767 1.094598 1.807477 0.000000 16 H 6.252268 2.007372 1.093476 1.820438 1.817726 17 C 1.453824 5.927560 5.880607 4.968048 6.202694 18 H 2.003009 6.893782 6.929329 6.044197 7.220753 19 H 2.080886 5.764574 5.540266 4.651302 5.688756 20 H 2.101589 6.032412 5.871050 4.864741 6.322074 21 H 5.117069 4.414490 5.755171 5.966192 6.060662 22 H 2.818025 4.545100 5.384223 5.162885 5.566871 16 17 18 19 20 16 H 0.000000 17 C 6.744821 0.000000 18 H 7.812299 1.094554 0.000000 19 H 6.462735 1.094719 1.815854 0.000000 20 H 6.608158 1.095383 1.816072 1.802225 0.000000 21 H 6.415085 6.529456 6.956158 6.742609 7.077148 22 H 6.334289 4.101371 4.423690 4.232849 4.883735 21 22 21 H 0.000000 22 H 2.759163 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3553872 0.6785465 0.5184159 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 422.7955237321 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= 0.000140 0.000005 -0.000135 Rot= 1.000000 -0.000036 0.000025 -0.000013 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.208641458109 A.U. after 11 cycles NFock= 10 Conv=0.48D-08 -V/T= 0.9947 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.18D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.15D-03 Max=1.98D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.42D-04 Max=4.65D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.83D-05 Max=9.62D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.16D-05 Max=1.88D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.50D-06 Max=2.97D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=9.27D-07 Max=5.34D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.57D-07 Max=1.06D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.50D-08 Max=2.29D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.00D-09 Max=2.94D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001219210 -0.000764846 -0.001291096 2 6 -0.002507557 0.001334279 0.002388832 3 6 -0.000136670 -0.002087392 -0.000602202 4 6 -0.001571630 -0.001873406 -0.001477081 5 1 -0.000205504 0.000214888 0.000417082 6 1 0.000015998 -0.000288966 -0.000045407 7 6 0.001835495 -0.000667503 -0.000164667 8 6 -0.002328412 0.001182903 0.001725536 9 8 0.004594646 -0.001495230 -0.000394277 10 8 -0.001373871 0.000244650 0.001056453 11 8 0.002351102 -0.000069549 -0.000237000 12 8 -0.002758138 0.002813393 0.000873337 13 6 0.001214635 0.001552563 -0.002055772 14 1 0.000155354 0.000354809 -0.000214607 15 1 0.000119909 -0.000096485 -0.000201995 16 1 0.000209874 0.000109822 -0.000253230 17 6 0.001435139 -0.000199457 0.000623582 18 1 0.000114225 -0.000023726 0.000085483 19 1 0.000067563 0.000011111 0.000039083 20 1 0.000145173 -0.000036959 0.000073820 21 1 0.000017822 -0.000086820 -0.000252155 22 1 -0.000175942 -0.000128080 -0.000093720 ------------------------------------------------------------------- Cartesian Forces: Max 0.004594646 RMS 0.001255317 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 = 0.000000006 at pt 70 Maximum DWI gradient std dev = 0.001954289 at pt 71 Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17345 NET REACTION COORDINATE UP TO THIS POINT = 7.11145 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.956210 2.419908 -0.128730 2 6 0 -1.993761 1.571832 -0.052966 3 6 0 0.693051 0.848022 -0.806683 4 6 0 0.386483 1.831125 0.050816 5 1 0 -3.028831 1.856262 -0.241470 6 1 0 0.126936 0.695767 -1.738602 7 6 0 1.557017 -0.299691 -0.500842 8 6 0 -1.800885 0.165870 0.414634 9 8 0 1.244085 -1.454899 -0.694378 10 8 0 -1.335035 -0.175060 1.480132 11 8 0 2.732021 0.062261 0.102757 12 8 0 -2.253783 -0.755241 -0.495881 13 6 0 -2.154748 -2.152343 -0.074270 14 1 0 -1.109587 -2.468005 -0.197058 15 1 0 -2.477657 -2.261031 0.965947 16 1 0 -2.825845 -2.659293 -0.773065 17 6 0 3.586939 -1.033058 0.531864 18 1 0 4.529125 -0.526582 0.763656 19 1 0 3.141402 -1.498786 1.416730 20 1 0 3.700826 -1.764280 -0.275754 21 1 0 -1.050457 3.482629 -0.341707 22 1 0 0.969354 2.102343 0.931359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342195 0.000000 3 C 2.377080 2.882872 0.000000 4 C 1.477067 2.396574 1.340068 0.000000 5 H 2.150852 1.089864 3.897232 3.427890 0.000000 6 H 2.595680 2.847142 1.100972 2.135046 3.680628 7 C 3.721693 4.038715 1.468748 2.492961 5.073993 8 C 2.467673 1.494182 2.859486 2.773088 2.189920 9 O 4.491701 4.478410 2.370589 3.476888 5.424640 10 O 3.076655 2.415769 3.223252 3.005220 3.155809 11 O 4.383507 4.963474 2.366834 2.938219 6.043538 12 O 3.449647 2.383076 3.369106 3.736198 2.735940 13 C 4.727043 3.727713 4.201020 4.726682 4.106202 14 H 4.890797 4.137972 3.823242 4.558749 4.731253 15 H 5.042252 3.995394 4.781403 5.078041 4.325939 16 H 5.450595 4.371878 4.968401 5.582265 4.551267 17 C 5.744524 6.186412 3.701994 4.321790 7.260484 18 H 6.290235 6.900598 4.367031 4.819586 7.988173 19 H 5.876651 6.161055 4.055305 4.532506 7.216491 20 H 6.262350 6.603605 4.019044 4.900862 7.641844 21 H 1.087942 2.150428 3.193302 2.224036 2.563021 22 H 2.220908 3.167079 2.161124 1.090254 4.173915 6 7 8 9 10 6 H 0.000000 7 C 2.137315 0.000000 8 C 2.938318 3.511460 0.000000 9 O 2.638899 1.212389 3.623346 0.000000 10 O 3.640872 3.507671 1.211831 3.608093 0.000000 11 O 3.252445 1.369663 4.544804 2.269615 4.300515 12 O 3.052475 3.837936 1.372078 3.572675 2.255069 13 C 4.010962 4.170310 2.395487 3.524631 2.645324 14 H 3.730255 3.450312 2.790942 2.610265 2.849805 15 H 4.779241 4.719843 2.579111 4.154262 2.433361 16 H 4.572483 4.985108 3.231519 4.245125 3.670262 17 C 4.485027 2.392675 5.520853 2.677794 5.085390 18 H 5.209097 3.237879 6.377329 3.712024 5.918215 19 H 4.884586 2.761374 5.310506 2.838752 4.668485 20 H 4.578694 2.606070 5.871195 2.511282 5.564948 21 H 3.332292 4.596758 3.483689 5.456050 4.096190 22 H 3.133179 2.857677 3.419233 3.920774 3.286020 11 12 13 14 15 11 O 0.000000 12 O 5.087723 0.000000 13 C 5.368084 1.462689 0.000000 14 H 4.609782 2.081356 1.098672 0.000000 15 H 5.769188 2.110560 1.094593 1.807494 0.000000 16 H 6.250104 2.007362 1.093474 1.820417 1.817693 17 C 1.454215 5.936959 5.881085 4.964650 6.202876 18 H 2.003273 6.902649 6.929601 6.040460 7.221096 19 H 2.081102 5.772258 5.540706 4.649151 5.688413 20 H 2.101929 6.043508 5.871876 4.862252 6.321569 21 H 5.118946 4.408095 5.748381 5.952686 6.061063 22 H 2.820552 4.537776 5.373421 5.146203 5.560766 16 17 18 19 20 16 H 0.000000 17 C 6.743239 0.000000 18 H 7.810604 1.094514 0.000000 19 H 6.461425 1.094712 1.815891 0.000000 20 H 6.606497 1.095400 1.816135 1.802205 0.000000 21 H 6.407907 6.531462 6.958975 6.743758 7.078777 22 H 6.323114 4.103911 4.428469 4.233380 4.885574 21 22 21 H 0.000000 22 H 2.757811 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3578046 0.6760466 0.5175155 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 422.6616194752 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= 0.000154 0.000014 -0.000151 Rot= 1.000000 -0.000038 0.000026 -0.000014 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.209134319862 A.U. after 10 cycles NFock= 9 Conv=0.10D-07 -V/T= 0.9947 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.18D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.15D-03 Max=2.02D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.41D-04 Max=4.61D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.78D-05 Max=9.56D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.14D-05 Max=1.86D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.46D-06 Max=2.92D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=9.20D-07 Max=5.31D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.55D-07 Max=1.04D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.48D-08 Max=2.26D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.98D-09 Max=2.90D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001068101 -0.000752653 -0.001195495 2 6 -0.002260736 0.001248093 0.002211499 3 6 -0.000165728 -0.002042427 -0.000559597 4 6 -0.001404526 -0.001796221 -0.001394224 5 1 -0.000181602 0.000204040 0.000380648 6 1 0.000006069 -0.000280527 -0.000037484 7 6 0.001710034 -0.000677533 -0.000177278 8 6 -0.002215249 0.001112583 0.001669802 9 8 0.004404762 -0.001487728 -0.000402188 10 8 -0.001458416 0.000247374 0.001107386 11 8 0.002136707 -0.000002295 -0.000228361 12 8 -0.002696568 0.002675117 0.000891931 13 6 0.001155342 0.001483578 -0.002026560 14 1 0.000146146 0.000342893 -0.000211300 15 1 0.000116055 -0.000099089 -0.000201677 16 1 0.000201821 0.000109524 -0.000250568 17 6 0.001382146 -0.000066591 0.000571432 18 1 0.000107273 -0.000006267 0.000077948 19 1 0.000070316 0.000017827 0.000036083 20 1 0.000143104 -0.000024112 0.000068308 21 1 0.000022917 -0.000085723 -0.000235499 22 1 -0.000151766 -0.000119864 -0.000094806 ------------------------------------------------------------------- Cartesian Forces: Max 0.004404762 RMS 0.001196193 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 = 0.000000006 at pt 70 Maximum DWI gradient std dev = 0.002044855 at pt 71 Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17345 NET REACTION COORDINATE UP TO THIS POINT = 7.28490 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.958938 2.417848 -0.131987 2 6 0 -1.999891 1.575164 -0.046931 3 6 0 0.692542 0.842311 -0.808213 4 6 0 0.382738 1.826152 0.046990 5 1 0 -3.035019 1.863024 -0.229263 6 1 0 0.126910 0.686453 -1.739821 7 6 0 1.561699 -0.301608 -0.501354 8 6 0 -1.807004 0.168936 0.419259 9 8 0 1.253228 -1.458066 -0.695245 10 8 0 -1.338209 -0.174540 1.482546 11 8 0 2.736339 0.062322 0.102284 12 8 0 -2.259432 -0.749672 -0.493989 13 6 0 -2.151574 -2.148247 -0.079962 14 1 0 -1.104408 -2.456843 -0.204188 15 1 0 -2.473987 -2.264489 0.959584 16 1 0 -2.819308 -2.655782 -0.781548 17 6 0 3.590783 -1.033065 0.533411 18 1 0 4.532639 -0.526501 0.766163 19 1 0 3.143818 -1.498087 1.417919 20 1 0 3.705626 -1.764890 -0.273548 21 1 0 -1.049573 3.480069 -0.349428 22 1 0 0.964623 2.098437 0.928174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341989 0.000000 3 C 2.380543 2.892373 0.000000 4 C 1.477238 2.397652 1.339885 0.000000 5 H 2.151140 1.089770 3.907908 3.429102 0.000000 6 H 2.600370 2.859889 1.100965 2.134725 3.696471 7 C 3.726324 4.051382 1.469064 2.493590 5.088171 8 C 2.465906 1.493994 2.864935 2.771267 2.190557 9 O 4.498183 4.494839 2.370415 3.477751 5.443881 10 O 3.077505 2.416317 3.225757 3.004205 3.156125 11 O 4.388447 4.974217 2.369493 2.941699 6.054835 12 O 3.443184 2.381614 3.368575 3.729422 2.738211 13 C 4.719567 3.726646 4.190797 4.715368 4.110117 14 H 4.877396 4.133244 3.805035 4.540786 4.731716 15 H 5.040951 3.997597 4.775377 5.072184 4.331799 16 H 5.442851 4.371729 4.956860 5.570216 4.557538 17 C 5.749045 6.196394 3.703619 4.324728 7.271194 18 H 6.295497 6.910287 4.370200 4.824299 7.998134 19 H 5.879571 6.168338 4.054859 4.533604 7.224147 20 H 6.266857 6.615153 4.020204 4.903051 7.655065 21 H 1.088029 2.150179 3.194246 2.223534 2.563449 22 H 2.219470 3.164330 2.160305 1.090511 4.170397 6 7 8 9 10 6 H 0.000000 7 C 2.137449 0.000000 8 C 2.944397 3.523791 0.000000 9 O 2.637934 1.212496 3.640642 0.000000 10 O 3.643011 3.515888 1.211744 3.620187 0.000000 11 O 3.254537 1.369891 4.555635 2.268755 4.308500 12 O 3.051095 3.847319 1.372062 3.589026 2.255242 13 C 3.997767 4.168458 2.395263 3.528115 2.645470 14 H 3.708722 3.441144 2.788735 2.607132 2.847567 15 H 4.770693 4.719535 2.580383 4.157031 2.435440 16 H 4.557304 4.981353 3.231985 4.245883 3.671013 17 C 4.485838 2.392268 5.531179 2.674768 5.092434 18 H 5.211685 3.237847 6.387100 3.709186 5.924857 19 H 4.883162 2.760121 5.318545 2.835735 4.673811 20 H 4.578892 2.605669 5.882921 2.507235 5.572553 21 H 3.334905 4.598141 3.482554 5.459639 4.098244 22 H 3.132675 2.856617 3.415243 3.920140 3.282801 11 12 13 14 15 11 O 0.000000 12 O 5.096333 0.000000 13 C 5.367636 1.462553 0.000000 14 H 4.603417 2.081465 1.098736 0.000000 15 H 5.770313 2.110350 1.094586 1.807516 0.000000 16 H 6.247757 2.007338 1.093474 1.820386 1.817663 17 C 1.454584 5.946501 5.881710 4.961453 6.203182 18 H 2.003532 6.911586 6.929984 6.036894 7.221552 19 H 2.081300 5.780192 5.541437 4.647350 5.688337 20 H 2.102253 6.054848 5.872923 4.860045 6.321221 21 H 5.120368 4.401746 5.741512 5.938941 6.061553 22 H 2.822559 4.530872 5.362960 5.129688 5.555191 16 17 18 19 20 16 H 0.000000 17 C 6.741780 0.000000 18 H 7.808993 1.094474 0.000000 19 H 6.460401 1.094705 1.815926 0.000000 20 H 6.605038 1.095418 1.816193 1.802186 0.000000 21 H 6.400574 6.533045 6.961194 6.744633 7.080061 22 H 6.312201 4.105954 4.432526 4.233642 4.886976 21 22 21 H 0.000000 22 H 2.756475 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3602116 0.6735639 0.5166272 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 422.5286726723 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= 0.000167 0.000025 -0.000165 Rot= 1.000000 -0.000039 0.000027 -0.000015 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.209603345502 A.U. after 10 cycles NFock= 9 Conv=0.86D-08 -V/T= 0.9947 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.18D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.15D-03 Max=2.06D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.39D-04 Max=4.57D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.73D-05 Max=9.54D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.13D-05 Max=1.84D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.41D-06 Max=2.87D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=9.12D-07 Max=5.28D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.54D-07 Max=1.01D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.46D-08 Max=2.23D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.95D-09 Max=2.86D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000927113 -0.000739051 -0.001105236 2 6 -0.002033821 0.001169878 0.002049874 3 6 -0.000190990 -0.001998024 -0.000520316 4 6 -0.001249036 -0.001723418 -0.001315542 5 1 -0.000159873 0.000194232 0.000347957 6 1 -0.000003023 -0.000272282 -0.000030150 7 6 0.001591405 -0.000687858 -0.000189123 8 6 -0.002107747 0.001046720 0.001612308 9 8 0.004216231 -0.001478078 -0.000411788 10 8 -0.001536229 0.000246432 0.001149881 11 8 0.001933328 0.000056032 -0.000218585 12 8 -0.002621449 0.002540568 0.000898762 13 6 0.001094806 0.001419755 -0.001989800 14 1 0.000136796 0.000330547 -0.000207137 15 1 0.000112100 -0.000100029 -0.000200488 16 1 0.000193141 0.000109352 -0.000246635 17 6 0.001336823 0.000059160 0.000523567 18 1 0.000100883 0.000010696 0.000070859 19 1 0.000073575 0.000024054 0.000033471 20 1 0.000141854 -0.000011909 0.000063272 21 1 0.000027833 -0.000084374 -0.000219691 22 1 -0.000129494 -0.000112404 -0.000095459 ------------------------------------------------------------------- Cartesian Forces: Max 0.004216231 RMS 0.001140530 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 = 0.000000005 at pt 71 Maximum DWI gradient std dev = 0.002142257 at pt 71 Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17345 NET REACTION COORDINATE UP TO THIS POINT = 7.45835 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.961401 2.415727 -0.135146 2 6 0 -2.005681 1.578444 -0.041053 3 6 0 0.691937 0.836448 -0.809705 4 6 0 0.379251 1.821139 0.043199 5 1 0 -3.040756 1.869788 -0.217536 6 1 0 0.126574 0.676962 -1.740854 7 6 0 1.566273 -0.303649 -0.501924 8 6 0 -1.813116 0.171965 0.423945 9 8 0 1.262409 -1.461371 -0.696178 10 8 0 -1.341708 -0.173999 1.485164 11 8 0 2.740433 0.062506 0.101809 12 8 0 -2.265182 -0.744119 -0.491999 13 6 0 -2.148422 -2.144130 -0.085819 14 1 0 -1.099286 -2.445572 -0.211519 15 1 0 -2.470286 -2.268136 0.952990 16 1 0 -2.812766 -2.652110 -0.790301 17 6 0 3.594694 -1.032709 0.534898 18 1 0 4.536111 -0.525827 0.768553 19 1 0 3.146477 -1.497139 1.419077 20 1 0 3.710634 -1.765112 -0.271404 21 1 0 -1.048473 3.477426 -0.356989 22 1 0 0.960408 2.094587 0.924809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341796 0.000000 3 C 2.383837 2.901470 0.000000 4 C 1.477393 2.398730 1.339714 0.000000 5 H 2.151408 1.089682 3.918093 3.430277 0.000000 6 H 2.604860 2.872021 1.100958 2.134440 3.711511 7 C 3.730773 4.063685 1.469359 2.494174 5.101904 8 C 2.464237 1.493817 2.870317 2.769696 2.191164 9 O 4.504662 4.511107 2.370295 3.478724 5.462870 10 O 3.078428 2.416869 3.228489 3.003588 3.156425 11 O 4.392877 4.984383 2.371957 2.944725 6.065509 12 O 3.436832 2.380124 3.368038 3.722904 2.740320 13 C 4.712085 3.725578 4.180371 4.704162 4.114018 14 H 4.863853 4.128355 3.786550 4.522806 4.731984 15 H 5.039776 4.000020 4.769192 5.066533 4.337970 16 H 5.435048 4.371538 4.945033 5.558206 4.563726 17 C 5.753145 6.205969 3.705092 4.327273 7.281473 18 H 6.300162 6.919426 4.373141 4.828443 8.007512 19 H 5.882244 6.175430 4.054364 4.534484 7.231636 20 H 6.271036 6.626363 4.021245 4.904924 7.667898 21 H 1.088118 2.149929 3.195112 2.223023 2.563813 22 H 2.218104 3.161800 2.159521 1.090758 4.167110 6 7 8 9 10 6 H 0.000000 7 C 2.137587 0.000000 8 C 2.950216 3.536059 0.000000 9 O 2.637031 1.212595 3.658049 0.000000 10 O 3.645158 3.524440 1.211652 3.632768 0.000000 11 O 3.256566 1.370115 4.566241 2.267937 4.316651 12 O 3.049525 3.856703 1.372053 3.605557 2.255441 13 C 3.984132 4.166470 2.395117 3.531639 2.645787 14 H 3.686708 3.431818 2.786551 2.604064 2.845618 15 H 4.761731 4.719088 2.581832 4.159765 2.437685 16 H 4.541584 4.977390 3.232506 4.246619 3.671891 17 C 4.486633 2.391866 5.541476 2.671863 5.099848 18 H 5.214195 3.237809 6.396745 3.706454 5.931784 19 H 4.881771 2.758932 5.326703 2.832896 4.679623 20 H 4.579136 2.605244 5.894708 2.503296 5.580620 21 H 3.337427 4.599395 3.481466 5.463235 4.100295 22 H 3.132203 2.855551 3.411711 3.919648 3.280277 11 12 13 14 15 11 O 0.000000 12 O 5.104844 0.000000 13 C 5.367061 1.462411 0.000000 14 H 4.596963 2.081568 1.098797 0.000000 15 H 5.771308 2.110140 1.094576 1.807541 0.000000 16 H 6.245239 2.007302 1.093477 1.820346 1.817633 17 C 1.454931 5.956169 5.882511 4.958505 6.203634 18 H 2.003782 6.920565 6.930500 6.033544 7.222136 19 H 2.081480 5.788377 5.542497 4.645952 5.688559 20 H 2.102562 6.066421 5.874235 4.858182 6.321071 21 H 5.121326 4.395457 5.734571 5.925002 6.062102 22 H 2.824034 4.524381 5.352841 5.113377 5.550118 16 17 18 19 20 16 H 0.000000 17 C 6.740487 0.000000 18 H 7.807502 1.094435 0.000000 19 H 6.459713 1.094699 1.815960 0.000000 20 H 6.603844 1.095436 1.816247 1.802168 0.000000 21 H 6.393097 6.534201 6.962790 6.745244 7.081005 22 H 6.301553 4.107490 4.435835 4.233638 4.887938 21 22 21 H 0.000000 22 H 2.755151 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3626030 0.6711009 0.5157516 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 422.3967292697 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= 0.000180 0.000036 -0.000178 Rot= 1.000000 -0.000039 0.000027 -0.000017 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.210050079226 A.U. after 10 cycles NFock= 9 Conv=0.85D-08 -V/T= 0.9947 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.18D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.15D-03 Max=2.11D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.38D-04 Max=4.54D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.68D-05 Max=9.51D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.11D-05 Max=1.82D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.38D-06 Max=2.82D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=9.05D-07 Max=5.26D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.53D-07 Max=9.85D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.44D-08 Max=2.20D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.93D-09 Max=2.82D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000796444 -0.000724088 -0.001019761 2 6 -0.001825664 0.001098759 0.001902617 3 6 -0.000213209 -0.001954447 -0.000483911 4 6 -0.001105206 -0.001654682 -0.001241129 5 1 -0.000140152 0.000185296 0.000318645 6 1 -0.000011338 -0.000264283 -0.000023352 7 6 0.001479436 -0.000698185 -0.000200042 8 6 -0.002005306 0.000985107 0.001553550 9 8 0.004031026 -0.001466723 -0.000422590 10 8 -0.001607372 0.000242306 0.001184635 11 8 0.001741164 0.000106223 -0.000208147 12 8 -0.002534222 0.002410715 0.000894707 13 6 0.001033219 0.001360929 -0.001946229 14 1 0.000127392 0.000317832 -0.000202224 15 1 0.000108011 -0.000099438 -0.000198452 16 1 0.000183899 0.000109254 -0.000241550 17 6 0.001297934 0.000177391 0.000479567 18 1 0.000094992 0.000027013 0.000064194 19 1 0.000077180 0.000029792 0.000031185 20 1 0.000141237 -0.000000382 0.000058666 21 1 0.000032474 -0.000082779 -0.000204604 22 1 -0.000109052 -0.000105612 -0.000095774 ------------------------------------------------------------------- Cartesian Forces: Max 0.004031026 RMS 0.001088192 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 = 0.000000005 at pt 71 Maximum DWI gradient std dev = 0.002242926 at pt 71 Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17345 NET REACTION COORDINATE UP TO THIS POINT = 7.63180 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.963596 2.413549 -0.138201 2 6 0 -2.011135 1.581675 -0.035326 3 6 0 0.691236 0.830434 -0.811161 4 6 0 0.376025 1.816089 0.039448 5 1 0 -3.046052 1.876560 -0.206259 6 1 0 0.125927 0.667297 -1.741698 7 6 0 1.570732 -0.305820 -0.502554 8 6 0 -1.819214 0.174957 0.428679 9 8 0 1.271613 -1.464811 -0.697184 10 8 0 -1.345537 -0.173444 1.487980 11 8 0 2.744291 0.062808 0.101337 12 8 0 -2.270997 -0.738589 -0.489935 13 6 0 -2.145310 -2.139988 -0.091818 14 1 0 -1.094250 -2.434231 -0.219018 15 1 0 -2.466568 -2.271923 0.946190 16 1 0 -2.806257 -2.648270 -0.799280 17 6 0 3.598684 -1.031980 0.536328 18 1 0 4.539542 -0.524527 0.770821 19 1 0 3.149407 -1.495939 1.420208 20 1 0 3.715872 -1.764933 -0.269321 21 1 0 -1.047153 3.474709 -0.364372 22 1 0 0.956712 2.090788 0.921271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341616 0.000000 3 C 2.386964 2.910170 0.000000 4 C 1.477532 2.399806 1.339555 0.000000 5 H 2.151653 1.089600 3.927799 3.431419 0.000000 6 H 2.609150 2.883544 1.100949 2.134187 3.725767 7 C 3.735042 4.075624 1.469634 2.494712 5.115199 8 C 2.462667 1.493650 2.875624 2.768372 2.191742 9 O 4.511130 4.527202 2.370227 3.479800 5.481605 10 O 3.079428 2.417421 3.231450 3.003375 3.156693 11 O 4.396793 4.993967 2.374223 2.947289 6.075556 12 O 3.430595 2.378617 3.367468 3.716630 2.742295 13 C 4.704604 3.724509 4.169755 4.693069 4.117899 14 H 4.850213 4.123338 3.767842 4.504856 4.732083 15 H 5.038698 4.002625 4.762838 5.061062 4.344404 16 H 5.427194 4.371301 4.932949 5.546249 4.569820 17 C 5.756827 6.215147 3.706422 4.329425 7.291334 18 H 6.304216 6.928010 4.375848 4.832005 8.016305 19 H 5.884685 6.182352 4.053840 4.535160 7.238981 20 H 6.274896 6.637254 4.022181 4.906489 7.680369 21 H 1.088207 2.149676 3.195904 2.222504 2.564113 22 H 2.216808 3.159492 2.158770 1.090995 4.164053 6 7 8 9 10 6 H 0.000000 7 C 2.137731 0.000000 8 C 2.955759 3.548249 0.000000 9 O 2.636188 1.212688 3.675542 0.000000 10 O 3.647311 3.533324 1.211557 3.645826 0.000000 11 O 3.258530 1.370333 4.576604 2.267165 4.324961 12 O 3.047732 3.866048 1.372051 3.622213 2.255662 13 C 3.970072 4.164354 2.395042 3.535208 2.646260 14 H 3.664268 3.422375 2.784411 2.601100 2.843966 15 H 4.752345 4.718496 2.583429 4.162463 2.440053 16 H 4.525355 4.973243 3.233070 4.247354 3.672876 17 C 4.487426 2.391480 5.551748 2.669112 5.107646 18 H 5.216627 3.237770 6.406256 3.703854 5.939002 19 H 4.880438 2.757828 5.334998 2.830270 4.685948 20 H 4.579448 2.604810 5.906568 2.499509 5.589169 21 H 3.339866 4.600523 3.480427 5.466835 4.102348 22 H 3.131763 2.854476 3.408639 3.919291 3.278454 11 12 13 14 15 11 O 0.000000 12 O 5.113213 0.000000 13 C 5.366360 1.462264 0.000000 14 H 4.590449 2.081666 1.098857 0.000000 15 H 5.772157 2.109933 1.094565 1.807570 0.000000 16 H 6.242567 2.007257 1.093482 1.820298 1.817605 17 C 1.455254 5.965940 5.883512 4.955853 6.204251 18 H 2.004020 6.929557 6.931169 6.030453 7.222861 19 H 2.081641 5.796809 5.543920 4.645005 5.689114 20 H 2.102853 6.078211 5.875851 4.856723 6.321160 21 H 5.121816 4.389240 5.727569 5.910914 6.062679 22 H 2.824966 4.518294 5.343066 5.097303 5.545513 16 17 18 19 20 16 H 0.000000 17 C 6.739400 0.000000 18 H 7.806169 1.094399 0.000000 19 H 6.459406 1.094693 1.815991 0.000000 20 H 6.602978 1.095455 1.816296 1.802151 0.000000 21 H 6.385488 6.534930 6.963743 6.745604 7.081616 22 H 6.291177 4.108513 4.438376 4.233374 4.888461 21 22 21 H 0.000000 22 H 2.753832 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3649743 0.6686600 0.5148895 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 422.2658490567 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= 0.000192 0.000048 -0.000189 Rot= 1.000000 -0.000040 0.000027 -0.000018 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.210475977515 A.U. after 10 cycles NFock= 9 Conv=0.73D-08 -V/T= 0.9947 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.18D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.15D-03 Max=2.16D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.37D-04 Max=4.50D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.63D-05 Max=9.48D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.10D-05 Max=1.80D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.34D-06 Max=2.77D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.98D-07 Max=5.23D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.51D-07 Max=9.61D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.42D-08 Max=2.17D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.90D-09 Max=2.79D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000676075 -0.000707832 -0.000938668 2 6 -0.001635134 0.001033901 0.001768512 3 6 -0.000233102 -0.001911878 -0.000449930 4 6 -0.000972890 -0.001589719 -0.001170997 5 1 -0.000122279 0.000177093 0.000292379 6 1 -0.000018947 -0.000256569 -0.000017032 7 6 0.001374040 -0.000708267 -0.000209885 8 6 -0.001907491 0.000927623 0.001494004 9 8 0.003850866 -0.001454007 -0.000434134 10 8 -0.001671941 0.000235513 0.001212302 11 8 0.001560316 0.000149121 -0.000197448 12 8 -0.002436366 0.002286284 0.000880749 13 6 0.000970777 0.001306766 -0.001896658 14 1 0.000118014 0.000304806 -0.000196669 15 1 0.000103759 -0.000097470 -0.000195603 16 1 0.000174172 0.000109175 -0.000235447 17 6 0.001264279 0.000287776 0.000438990 18 1 0.000089532 0.000042542 0.000057932 19 1 0.000080971 0.000035049 0.000029162 20 1 0.000141076 0.000010445 0.000054439 21 1 0.000036779 -0.000080946 -0.000190165 22 1 -0.000090355 -0.000099408 -0.000095832 ------------------------------------------------------------------- Cartesian Forces: Max 0.003850866 RMS 0.001039051 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 = 0.000000004 at pt 71 Maximum DWI gradient std dev = 0.002342029 at pt 71 Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17345 NET REACTION COORDINATE UP TO THIS POINT = 7.80525 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.965522 2.411320 -0.141145 2 6 0 -2.016254 1.584861 -0.029742 3 6 0 0.690440 0.824270 -0.812577 4 6 0 0.373057 1.811002 0.035738 5 1 0 -3.050917 1.883346 -0.195404 6 1 0 0.124964 0.657462 -1.742351 7 6 0 1.575070 -0.308125 -0.503245 8 6 0 -1.825290 0.177909 0.433447 9 8 0 1.280822 -1.468385 -0.698267 10 8 0 -1.349701 -0.172881 1.490989 11 8 0 2.747906 0.063221 0.100869 12 8 0 -2.276839 -0.733089 -0.487817 13 6 0 -2.142253 -2.135819 -0.097934 14 1 0 -1.089328 -2.422859 -0.226653 15 1 0 -2.462847 -2.275800 0.939211 16 1 0 -2.799823 -2.644255 -0.808437 17 6 0 3.602762 -1.030869 0.537699 18 1 0 4.542936 -0.522578 0.772962 19 1 0 3.152626 -1.494484 1.421316 20 1 0 3.721362 -1.764340 -0.267297 21 1 0 -1.045609 3.471927 -0.371558 22 1 0 0.953533 2.087039 0.917564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341448 0.000000 3 C 2.389929 2.918479 0.000000 4 C 1.477655 2.400882 1.339406 0.000000 5 H 2.151876 1.089525 3.937041 3.432529 0.000000 6 H 2.613244 2.894463 1.100939 2.133964 3.739259 7 C 3.739132 4.087201 1.469890 2.495203 5.128067 8 C 2.461195 1.493494 2.880843 2.767290 2.192289 9 O 4.517583 4.543121 2.370208 3.480973 5.500085 10 O 3.080511 2.417969 3.234641 3.003572 3.156917 11 O 4.400192 5.002966 2.376288 2.949387 6.084980 12 O 3.424478 2.377106 3.366835 3.710587 2.744165 13 C 4.697131 3.723437 4.158965 4.682099 4.121754 14 H 4.836520 4.118226 3.748964 4.486980 4.732041 15 H 5.037683 4.005374 4.756303 5.055746 4.351054 16 H 5.419298 4.371015 4.920632 5.534358 4.575810 17 C 5.760097 6.223935 3.707615 4.331188 7.300790 18 H 6.307651 6.936036 4.378317 4.834975 8.024512 19 H 5.886912 6.189124 4.053303 4.535644 7.246204 20 H 6.278450 6.647843 4.023024 4.907753 7.692499 21 H 1.088297 2.149421 3.196631 2.221976 2.564348 22 H 2.215580 3.157405 2.158053 1.091223 4.161227 6 7 8 9 10 6 H 0.000000 7 C 2.137884 0.000000 8 C 2.961007 3.560348 0.000000 9 O 2.635401 1.212773 3.693101 0.000000 10 O 3.649465 3.542534 1.211459 3.659348 0.000000 11 O 3.260430 1.370546 4.586708 2.266445 4.333424 12 O 3.045677 3.875311 1.372058 3.638942 2.255901 13 C 3.955604 4.162119 2.395030 3.538829 2.646874 14 H 3.641459 3.412861 2.782331 2.598279 2.842620 15 H 4.742527 4.717754 2.585143 4.165131 2.442503 16 H 4.508649 4.968937 3.233667 4.248114 3.673950 17 C 4.488225 2.391120 5.561993 2.666540 5.115838 18 H 5.218981 3.237734 6.415626 3.701412 5.946513 19 H 4.879180 2.756822 5.343448 2.827891 4.692807 20 H 4.579845 2.604381 5.918507 2.495909 5.598213 21 H 3.342234 4.601532 3.479438 5.470439 4.104410 22 H 3.131352 2.853388 3.406025 3.919065 3.277338 11 12 13 14 15 11 O 0.000000 12 O 5.121398 0.000000 13 C 5.365534 1.462112 0.000000 14 H 4.583910 2.081756 1.098914 0.000000 15 H 5.772849 2.109730 1.094553 1.807600 0.000000 16 H 6.239757 2.007203 1.093490 1.820243 1.817577 17 C 1.455553 5.975789 5.884738 4.953542 6.205053 18 H 2.004246 6.938530 6.932010 6.027661 7.223740 19 H 2.081784 5.805480 5.545735 4.644551 5.690028 20 H 2.103127 6.090198 5.877811 4.855722 6.321526 21 H 5.121837 4.383105 5.720517 5.896729 6.063254 22 H 2.825350 4.512596 5.333635 5.081505 5.541344 16 17 18 19 20 16 H 0.000000 17 C 6.738560 0.000000 18 H 7.805027 1.094365 0.000000 19 H 6.459522 1.094688 1.816019 0.000000 20 H 6.602495 1.095474 1.816341 1.802137 0.000000 21 H 6.377760 6.535233 6.964038 6.745725 7.081905 22 H 6.281076 4.109022 4.440137 4.232857 4.888547 21 22 21 H 0.000000 22 H 2.752512 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3673212 0.6662436 0.5140416 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 422.1361047437 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= 0.000205 0.000061 -0.000198 Rot= 1.000000 -0.000040 0.000027 -0.000019 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.210882415407 A.U. after 10 cycles NFock= 9 Conv=0.77D-08 -V/T= 0.9947 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.18D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.15D-03 Max=2.21D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.36D-04 Max=4.47D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.60D-05 Max=9.44D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.08D-05 Max=1.78D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.30D-06 Max=2.73D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.91D-07 Max=5.20D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.50D-07 Max=9.36D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.40D-08 Max=2.14D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.88D-09 Max=2.75D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000565815 -0.000690403 -0.000861692 2 6 -0.001461132 0.000974672 0.001646429 3 6 -0.000251240 -0.001870508 -0.000417947 4 6 -0.000851802 -0.001528243 -0.001105060 5 1 -0.000106110 0.000169511 0.000268850 6 1 -0.000025920 -0.000249182 -0.000011124 7 6 0.001275056 -0.000717823 -0.000218551 8 6 -0.001813956 0.000874049 0.001434136 9 8 0.003677217 -0.001440164 -0.000445995 10 8 -0.001730084 0.000226587 0.001233519 11 8 0.001390825 0.000185554 -0.000186827 12 8 -0.002329403 0.002167813 0.000857921 13 6 0.000907708 0.001256822 -0.001841927 14 1 0.000108737 0.000291521 -0.000190581 15 1 0.000099317 -0.000094301 -0.000191989 16 1 0.000164039 0.000109060 -0.000228470 17 6 0.001234713 0.000390089 0.000401396 18 1 0.000084441 0.000057163 0.000052046 19 1 0.000084809 0.000039837 0.000027346 20 1 0.000141204 0.000020557 0.000050544 21 1 0.000040705 -0.000078895 -0.000176322 22 1 -0.000073308 -0.000093716 -0.000095705 ------------------------------------------------------------------- Cartesian Forces: Max 0.003677217 RMS 0.000992982 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 = 0.000000004 at pt 71 Maximum DWI gradient std dev = 0.002435782 at pt 71 Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17345 NET REACTION COORDINATE UP TO THIS POINT = 7.97870 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.967181 2.409048 -0.143970 2 6 0 -2.021044 1.588005 -0.024295 3 6 0 0.689546 0.817958 -0.813953 4 6 0 0.370347 1.805881 0.032072 5 1 0 -3.055363 1.890150 -0.184941 6 1 0 0.123683 0.647459 -1.742807 7 6 0 1.579284 -0.310567 -0.503996 8 6 0 -1.831338 0.180823 0.438237 9 8 0 1.290026 -1.472091 -0.699432 10 8 0 -1.354202 -0.172316 1.494183 11 8 0 2.751271 0.063741 0.100406 12 8 0 -2.282670 -0.727628 -0.485669 13 6 0 -2.139269 -2.131620 -0.104143 14 1 0 -1.084550 -2.411498 -0.234391 15 1 0 -2.459141 -2.279716 0.932084 16 1 0 -2.793505 -2.640063 -0.817727 17 6 0 3.606935 -1.029371 0.539010 18 1 0 4.546291 -0.519961 0.774973 19 1 0 3.156153 -1.492774 1.422402 20 1 0 3.727117 -1.763327 -0.265333 21 1 0 -1.043839 3.469093 -0.378528 22 1 0 0.950868 2.083338 0.913693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341291 0.000000 3 C 2.392736 2.926402 0.000000 4 C 1.477762 2.401957 1.339267 0.000000 5 H 2.152078 1.089456 3.945832 3.433610 0.000000 6 H 2.617146 2.904783 1.100927 2.133771 3.752007 7 C 3.743048 4.098421 1.470128 2.495647 5.140516 8 C 2.459821 1.493348 2.885962 2.766441 2.192804 9 O 4.524020 4.558858 2.370236 3.482242 5.518312 10 O 3.081683 2.418509 3.238061 3.004180 3.157083 11 O 4.403074 5.011379 2.378151 2.951020 6.093782 12 O 3.418479 2.375599 3.366106 3.704756 2.745951 13 C 4.689674 3.722360 4.148016 4.671257 4.125577 14 H 4.822822 4.113051 3.729972 4.469229 4.731883 15 H 5.036700 4.008224 4.749575 5.050557 4.357867 16 H 5.411371 4.370674 4.908113 5.522548 4.581683 17 C 5.762961 6.232344 3.708678 4.332567 7.309851 18 H 6.310461 6.943504 4.380547 4.837350 8.032136 19 H 5.888940 6.195765 4.052767 4.535952 7.253320 20 H 6.281710 6.658145 4.023787 4.908728 7.704310 21 H 1.088388 2.149163 3.197301 2.221438 2.564520 22 H 2.214419 3.155541 2.157368 1.091441 4.158631 6 7 8 9 10 6 H 0.000000 7 C 2.138046 0.000000 8 C 2.965942 3.572339 0.000000 9 O 2.634669 1.212849 3.710705 0.000000 10 O 3.651613 3.552066 1.211358 3.673323 0.000000 11 O 3.262265 1.370752 4.596535 2.265779 4.342032 12 O 3.043320 3.884451 1.372073 3.655691 2.256155 13 C 3.940743 4.159778 2.395076 3.542515 2.647612 14 H 3.618337 3.403323 2.780332 2.595643 2.841587 15 H 4.732270 4.716858 2.586943 4.167776 2.444991 16 H 4.491499 4.964500 3.234287 4.248927 3.675092 17 C 4.489041 2.390796 5.572211 2.664171 5.124429 18 H 5.221259 3.237706 6.424845 3.699146 5.954321 19 H 4.878014 2.755928 5.352062 2.825780 4.700219 20 H 4.580345 2.603970 5.930527 2.492523 5.607764 21 H 3.344545 4.602429 3.478502 5.474049 4.106486 22 H 3.130970 2.852285 3.403865 3.918964 3.276933 11 12 13 14 15 11 O 0.000000 12 O 5.129357 0.000000 13 C 5.364590 1.461958 0.000000 14 H 4.577381 2.081838 1.098967 0.000000 15 H 5.773376 2.109536 1.094539 1.807631 0.000000 16 H 6.236831 2.007144 1.093500 1.820179 1.817550 17 C 1.455826 5.985688 5.886209 4.951611 6.206058 18 H 2.004457 6.947449 6.933037 6.025205 7.224784 19 H 2.081909 5.814376 5.547969 4.644628 5.691328 20 H 2.103383 6.102357 5.880146 4.855226 6.322204 21 H 5.121392 4.377058 5.713426 5.882497 6.063793 22 H 2.825182 4.507273 5.324548 5.066021 5.537576 16 17 18 19 20 16 H 0.000000 17 C 6.738004 0.000000 18 H 7.804110 1.094334 0.000000 19 H 6.460099 1.094683 1.816044 0.000000 20 H 6.602448 1.095493 1.816382 1.802124 0.000000 21 H 6.369930 6.535117 6.963668 6.745621 7.081883 22 H 6.271257 4.109018 4.441112 4.232097 4.888200 21 22 21 H 0.000000 22 H 2.751183 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3696398 0.6638538 0.5132083 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 422.0075797121 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= 0.000216 0.000075 -0.000206 Rot= 1.000000 -0.000040 0.000027 -0.000021 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.211270692231 A.U. after 10 cycles NFock= 9 Conv=0.67D-08 -V/T= 0.9947 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.18D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.15D-03 Max=2.26D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.35D-04 Max=4.44D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.57D-05 Max=9.40D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.07D-05 Max=1.76D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.26D-06 Max=2.68D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.85D-07 Max=5.18D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.49D-07 Max=9.12D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.39D-08 Max=2.11D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.86D-09 Max=2.71D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000465348 -0.000671920 -0.000788645 2 6 -0.001302576 0.000920448 0.001535327 3 6 -0.000268121 -0.001830457 -0.000387540 4 6 -0.000741509 -0.001469995 -0.001043212 5 1 -0.000091507 0.000162460 0.000247784 6 1 -0.000032330 -0.000242152 -0.000005566 7 6 0.001182363 -0.000726630 -0.000225970 8 6 -0.001724471 0.000824226 0.001374390 9 8 0.003511257 -0.001425344 -0.000457794 10 8 -0.001782002 0.000216044 0.001248883 11 8 0.001232644 0.000216327 -0.000176557 12 8 -0.002214867 0.002055654 0.000827308 13 6 0.000844256 0.001210587 -0.001782898 14 1 0.000099630 0.000278033 -0.000184067 15 1 0.000094668 -0.000090113 -0.000187664 16 1 0.000153588 0.000108857 -0.000220764 17 6 0.001208202 0.000484199 0.000366377 18 1 0.000079661 0.000070773 0.000046509 19 1 0.000088570 0.000044169 0.000025682 20 1 0.000141469 0.000029946 0.000046932 21 1 0.000044235 -0.000076648 -0.000163063 22 1 -0.000057812 -0.000088465 -0.000095451 ------------------------------------------------------------------- Cartesian Forces: Max 0.003511257 RMS 0.000949863 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 = 0.000000004 at pt 71 Maximum DWI gradient std dev = 0.002519463 at pt 71 Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17345 NET REACTION COORDINATE UP TO THIS POINT = 8.15215 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.968576 2.406737 -0.146672 2 6 0 -2.025511 1.591111 -0.018978 3 6 0 0.688552 0.811500 -0.815284 4 6 0 0.367888 1.800728 0.028453 5 1 0 -3.059402 1.896971 -0.174846 6 1 0 0.122079 0.637290 -1.743061 7 6 0 1.583369 -0.313148 -0.504805 8 6 0 -1.837347 0.183696 0.443035 9 8 0 1.299216 -1.475928 -0.700681 10 8 0 -1.359039 -0.171755 1.497555 11 8 0 2.754380 0.064361 0.099949 12 8 0 -2.288451 -0.722208 -0.483514 13 6 0 -2.136375 -2.127390 -0.110418 14 1 0 -1.079942 -2.400191 -0.242199 15 1 0 -2.455471 -2.283622 0.924838 16 1 0 -2.787345 -2.635692 -0.827101 17 6 0 3.611207 -1.027483 0.540261 18 1 0 4.549608 -0.516665 0.776849 19 1 0 3.159997 -1.490812 1.423468 20 1 0 3.733148 -1.761889 -0.263432 21 1 0 -1.041847 3.466216 -0.385262 22 1 0 0.948711 2.079684 0.909661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341143 0.000000 3 C 2.395391 2.933946 0.000000 4 C 1.477854 2.403029 1.339138 0.000000 5 H 2.152257 1.089392 3.954184 3.434663 0.000000 6 H 2.620865 2.914512 1.100914 2.133606 3.764029 7 C 3.746793 4.109288 1.470350 2.496044 5.152555 8 C 2.458542 1.493211 2.890964 2.765815 2.193287 9 O 4.530441 4.574414 2.370310 3.483602 5.536290 10 O 3.082948 2.419040 3.241704 3.005200 3.157181 11 O 4.405446 5.019210 2.379814 2.952191 6.101970 12 O 3.412599 2.374105 3.365246 3.699116 2.747679 13 C 4.682241 3.721276 4.136922 4.660551 4.129359 14 H 4.809167 4.107849 3.710925 4.451650 4.731639 15 H 5.035719 4.011136 4.742645 5.045471 4.364791 16 H 5.403425 4.370276 4.895420 5.510834 4.587427 17 C 5.765428 6.240383 3.709619 4.333572 7.318527 18 H 6.312648 6.950414 4.382541 4.839131 8.039179 19 H 5.890784 6.202289 4.052245 4.536097 7.260345 20 H 6.284687 6.668173 4.024480 4.909421 7.715818 21 H 1.088480 2.148902 3.197924 2.220892 2.564631 22 H 2.213321 3.153899 2.156712 1.091650 4.156262 6 7 8 9 10 6 H 0.000000 7 C 2.138219 0.000000 8 C 2.970541 3.584209 0.000000 9 O 2.633989 1.212917 3.728333 0.000000 10 O 3.653745 3.561910 1.211254 3.687741 0.000000 11 O 3.264037 1.370951 4.606073 2.265171 4.350778 12 O 3.040617 3.893427 1.372097 3.672413 2.256422 13 C 3.925505 4.157344 2.395171 3.546280 2.648459 14 H 3.594959 3.393809 2.778432 2.593234 2.840874 15 H 4.721565 4.715811 2.588797 4.170414 2.447478 16 H 4.473940 4.959962 3.234918 4.249826 3.676285 17 C 4.489882 2.390515 5.582397 2.662018 5.133423 18 H 5.223463 3.237689 6.433905 3.697070 5.962424 19 H 4.876952 2.755155 5.360846 2.823957 4.708194 20 H 4.580959 2.603586 5.942627 2.489374 5.617826 21 H 3.346814 4.603221 3.477619 5.477669 4.108582 22 H 3.130616 2.851167 3.402152 3.918984 3.277242 11 12 13 14 15 11 O 0.000000 12 O 5.137049 0.000000 13 C 5.363536 1.461801 0.000000 14 H 4.570898 2.081911 1.099017 0.000000 15 H 5.773735 2.109352 1.094525 1.807662 0.000000 16 H 6.233813 2.007080 1.093512 1.820109 1.817522 17 C 1.456073 5.995605 5.887944 4.950096 6.207283 18 H 2.004652 6.956279 6.934267 6.023119 7.226006 19 H 2.082015 5.823480 5.550639 4.645267 5.693036 20 H 2.103621 6.114657 5.882883 4.855277 6.323226 21 H 5.120488 4.371106 5.706308 5.868275 6.064267 22 H 2.824465 4.502306 5.315806 5.050891 5.534178 16 17 18 19 20 16 H 0.000000 17 C 6.737766 0.000000 18 H 7.803449 1.094306 0.000000 19 H 6.461168 1.094678 1.816066 0.000000 20 H 6.602885 1.095511 1.816418 1.802114 0.000000 21 H 6.362017 6.534588 6.962630 6.745304 7.081561 22 H 6.261728 4.108507 4.441298 4.231102 4.887425 21 22 21 H 0.000000 22 H 2.749840 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3719266 0.6614928 0.5123903 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 421.8803658928 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= 0.000226 0.000089 -0.000212 Rot= 1.000000 -0.000040 0.000026 -0.000022 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.211642036576 A.U. after 10 cycles NFock= 9 Conv=0.84D-08 -V/T= 0.9946 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.18D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.16D-03 Max=2.30D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.35D-04 Max=4.41D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.55D-05 Max=9.36D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.06D-05 Max=1.75D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.23D-06 Max=2.64D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.79D-07 Max=5.15D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.48D-07 Max=8.88D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.37D-08 Max=2.08D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.84D-09 Max=2.67D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000374259 -0.000652551 -0.000719430 2 6 -0.001158389 0.000870743 0.001434237 3 6 -0.000284112 -0.001791852 -0.000358345 4 6 -0.000641490 -0.001414707 -0.000985301 5 1 -0.000078343 0.000155870 0.000228927 6 1 -0.000038244 -0.000235505 -0.000000286 7 6 0.001095782 -0.000734452 -0.000232110 8 6 -0.001638855 0.000777931 0.001315178 9 8 0.003353879 -0.001409629 -0.000469220 10 8 -0.001827962 0.000204362 0.001258963 11 8 0.001085658 0.000242192 -0.000166837 12 8 -0.002094308 0.001950022 0.000790014 13 6 0.000780696 0.001167530 -0.001720416 14 1 0.000090758 0.000264399 -0.000177230 15 1 0.000089803 -0.000085091 -0.000182692 16 1 0.000142909 0.000108519 -0.000212473 17 6 0.001183850 0.000570063 0.000333549 18 1 0.000075142 0.000083293 0.000041293 19 1 0.000092148 0.000048065 0.000024121 20 1 0.000141740 0.000038612 0.000043559 21 1 0.000047363 -0.000074231 -0.000150376 22 1 -0.000043765 -0.000083585 -0.000095125 ------------------------------------------------------------------- Cartesian Forces: Max 0.003353879 RMS 0.000909577 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 = 0.000000003 at pt 71 Maximum DWI gradient std dev = 0.002589988 at pt 71 Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17345 NET REACTION COORDINATE UP TO THIS POINT = 8.32560 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.969713 2.404397 -0.149242 2 6 0 -2.029663 1.594180 -0.013785 3 6 0 0.687456 0.804897 -0.816566 4 6 0 0.365676 1.795548 0.024882 5 1 0 -3.063048 1.903810 -0.165093 6 1 0 0.120147 0.626953 -1.743105 7 6 0 1.587323 -0.315869 -0.505670 8 6 0 -1.843310 0.186530 0.447829 9 8 0 1.308385 -1.479892 -0.702017 10 8 0 -1.364212 -0.171202 1.501097 11 8 0 2.757232 0.065075 0.099498 12 8 0 -2.294145 -0.716835 -0.481376 13 6 0 -2.133589 -2.123128 -0.116733 14 1 0 -1.075532 -2.388984 -0.250043 15 1 0 -2.451856 -2.287468 0.917508 16 1 0 -2.781383 -2.631143 -0.836511 17 6 0 3.615581 -1.025207 0.541448 18 1 0 4.552886 -0.512688 0.778586 19 1 0 3.164166 -1.488599 1.424512 20 1 0 3.739458 -1.760025 -0.261595 21 1 0 -1.039637 3.463308 -0.391744 22 1 0 0.947056 2.076081 0.905469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341005 0.000000 3 C 2.397901 2.941115 0.000000 4 C 1.477930 2.404099 1.339017 0.000000 5 H 2.152416 1.089335 3.962109 3.435689 0.000000 6 H 2.624405 2.923655 1.100899 2.133466 3.775344 7 C 3.750375 4.119808 1.470555 2.496395 5.164196 8 C 2.457356 1.493082 2.895833 2.765401 2.193738 9 O 4.536848 4.589787 2.370430 3.485053 5.554022 10 O 3.084308 2.419559 3.245562 3.006631 3.157199 11 O 4.407314 5.026466 2.381278 2.952905 6.109552 12 O 3.406834 2.372631 3.364219 3.693645 2.749368 13 C 4.674842 3.720185 4.125699 4.649990 4.133093 14 H 4.795608 4.102655 3.691876 4.434295 4.731333 15 H 5.034710 4.014068 4.735506 5.040465 4.371772 16 H 5.395475 4.369819 4.882583 5.499234 4.593031 17 C 5.767508 6.248059 3.710444 4.334211 7.326829 18 H 6.314217 6.956773 4.384300 4.840326 8.045647 19 H 5.892458 6.208709 4.051746 4.536092 7.267288 20 H 6.287394 6.677937 4.025113 4.909845 7.727036 21 H 1.088573 2.148638 3.198511 2.220338 2.564683 22 H 2.212286 3.152477 2.156086 1.091850 4.154120 6 7 8 9 10 6 H 0.000000 7 C 2.138402 0.000000 8 C 2.974782 3.595943 0.000000 9 O 2.633357 1.212975 3.745970 0.000000 10 O 3.655848 3.572058 1.211148 3.702588 0.000000 11 O 3.265749 1.371144 4.615309 2.264621 4.359657 12 O 3.037521 3.902199 1.372130 3.689061 2.256698 13 C 3.909905 4.154834 2.395310 3.550141 2.649402 14 H 3.571380 3.384368 2.776649 2.591098 2.840490 15 H 4.710405 4.714616 2.590674 4.173063 2.449924 16 H 4.456005 4.955355 3.235551 4.250844 3.677512 17 C 4.490754 2.390282 5.592545 2.660093 5.142819 18 H 5.225598 3.237687 6.442797 3.695193 5.970819 19 H 4.876003 2.754511 5.369803 2.822432 4.716737 20 H 4.581697 2.603237 5.954801 2.486475 5.628400 21 H 3.349058 4.603919 3.476787 5.481305 4.110701 22 H 3.130287 2.850032 3.400880 3.919122 3.278264 11 12 13 14 15 11 O 0.000000 12 O 5.144435 0.000000 13 C 5.362381 1.461644 0.000000 14 H 4.564500 2.081974 1.099062 0.000000 15 H 5.773924 2.109179 1.094512 1.807692 0.000000 16 H 6.230728 2.007013 1.093525 1.820032 1.817494 17 C 1.456295 6.005508 5.889957 4.949028 6.208745 18 H 2.004829 6.964985 6.935709 6.021432 7.227417 19 H 2.082104 5.832768 5.553762 4.646489 5.695169 20 H 2.103841 6.127064 5.886044 4.855908 6.324622 21 H 5.119133 4.365251 5.699178 5.854117 6.064646 22 H 2.823203 4.497678 5.307413 5.036157 5.531122 16 17 18 19 20 16 H 0.000000 17 C 6.737875 0.000000 18 H 7.803070 1.094281 0.000000 19 H 6.462754 1.094673 1.816085 0.000000 20 H 6.603843 1.095528 1.816450 1.802107 0.000000 21 H 6.354041 6.533656 6.960928 6.744785 7.080953 22 H 6.252497 4.107497 4.440702 4.229885 4.886232 21 22 21 H 0.000000 22 H 2.748473 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3741783 0.6591627 0.5115878 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 421.7545603359 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= 0.000235 0.000103 -0.000216 Rot= 1.000000 -0.000040 0.000026 -0.000023 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.211997610739 A.U. after 10 cycles NFock= 9 Conv=0.97D-08 -V/T= 0.9946 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.18D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.16D-03 Max=2.35D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.34D-04 Max=4.38D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.52D-05 Max=9.32D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.05D-05 Max=1.73D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.20D-06 Max=2.67D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.73D-07 Max=5.13D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.47D-07 Max=8.65D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.35D-08 Max=2.05D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.82D-09 Max=2.63D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000292048 -0.000632452 -0.000653969 2 6 -0.001027542 0.000825095 0.001342266 3 6 -0.000299504 -0.001754748 -0.000330032 4 6 -0.000551143 -0.001362128 -0.000931185 5 1 -0.000066498 0.000149686 0.000212052 6 1 -0.000043722 -0.000229259 0.000004774 7 6 0.001015149 -0.000741118 -0.000236948 8 6 -0.001557006 0.000734967 0.001256848 9 8 0.003205697 -0.001393034 -0.000480026 10 8 -0.001868272 0.000191958 0.001264319 11 8 0.000949678 0.000263801 -0.000157817 12 8 -0.001969248 0.001850983 0.000747154 13 6 0.000717324 0.001127145 -0.001655308 14 1 0.000082171 0.000250680 -0.000170164 15 1 0.000084727 -0.000079417 -0.000177148 16 1 0.000132096 0.000108012 -0.000203739 17 6 0.001160891 0.000647746 0.000302580 18 1 0.000070846 0.000094666 0.000036373 19 1 0.000095465 0.000051543 0.000022627 20 1 0.000141907 0.000046560 0.000040384 21 1 0.000050095 -0.000071674 -0.000138267 22 1 -0.000031062 -0.000079012 -0.000094773 ------------------------------------------------------------------- Cartesian Forces: Max 0.003205697 RMS 0.000872005 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 = 0.000000003 at pt 72 Maximum DWI gradient std dev = 0.002644517 at pt 71 Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17345 NET REACTION COORDINATE UP TO THIS POINT = 8.49905 # 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 -0.970599 2.402033 -0.151676 2 6 0 -2.033506 1.597214 -0.008711 3 6 0 0.686254 0.798152 -0.817794 4 6 0 0.363702 1.790345 0.021360 5 1 0 -3.066315 1.910664 -0.155656 6 1 0 0.117882 0.616449 -1.742933 7 6 0 1.591144 -0.318727 -0.506589 8 6 0 -1.849218 0.189323 0.452606 9 8 0 1.317530 -1.483979 -0.703442 10 8 0 -1.369718 -0.170662 1.504799 11 8 0 2.759827 0.065879 0.099054 12 8 0 -2.299715 -0.711510 -0.479277 13 6 0 -2.130928 -2.118836 -0.123064 14 1 0 -1.071343 -2.377920 -0.257893 15 1 0 -2.448321 -2.291209 0.910124 16 1 0 -2.775660 -2.626421 -0.845911 17 6 0 3.620055 -1.022547 0.542570 18 1 0 4.556122 -0.508033 0.780179 19 1 0 3.168660 -1.486140 1.425532 20 1 0 3.746044 -1.757737 -0.259827 21 1 0 -1.037213 3.460382 -0.397954 22 1 0 0.945892 2.072533 0.901121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340874 0.000000 3 C 2.400272 2.947916 0.000000 4 C 1.477992 2.405163 1.338905 0.000000 5 H 2.152554 1.089283 3.969620 3.436689 0.000000 6 H 2.627775 2.932217 1.100883 2.133352 3.785968 7 C 3.753801 4.129988 1.470746 2.496703 5.175448 8 C 2.456260 1.492961 2.900552 2.765187 2.194156 9 O 4.543244 4.604981 2.370593 3.486592 5.571514 10 O 3.085768 2.420065 3.249625 3.008469 3.157130 11 O 4.408691 5.033154 2.382549 2.953173 6.116538 12 O 3.401180 2.371183 3.362987 3.688320 2.751037 13 C 4.667487 3.719085 4.114363 4.639583 4.136771 14 H 4.782194 4.097504 3.672883 4.417212 4.730995 15 H 5.033647 4.016984 4.728151 5.035519 4.378760 16 H 5.387537 4.369301 4.869634 5.487765 4.598485 17 C 5.769213 6.255382 3.711162 4.334496 7.334766 18 H 6.315178 6.962586 4.385832 4.840943 8.051548 19 H 5.893975 6.215035 4.051277 4.535950 7.274156 20 H 6.289841 6.687447 4.025694 4.910009 7.737975 21 H 1.088666 2.148372 3.199073 2.219777 2.564681 22 H 2.211309 3.151275 2.155487 1.092041 4.152202 6 7 8 9 10 6 H 0.000000 7 C 2.138597 0.000000 8 C 2.978642 3.607528 0.000000 9 O 2.632773 1.213024 3.763599 0.000000 10 O 3.657904 3.582500 1.211041 3.717853 0.000000 11 O 3.267402 1.371330 4.624233 2.264129 4.368662 12 O 3.033987 3.910729 1.372171 3.705593 2.256982 13 C 3.893958 4.152265 2.395486 3.554117 2.650426 14 H 3.547653 3.375049 2.775002 2.589277 2.840439 15 H 4.698785 4.713282 2.592544 4.175745 2.452293 16 H 4.437729 4.950713 3.236179 4.252020 3.678758 17 C 4.491664 2.390100 5.602648 2.658399 5.152614 18 H 5.227669 3.237700 6.451510 3.693518 5.979504 19 H 4.875171 2.753998 5.378928 2.821209 4.725848 20 H 4.582567 2.602928 5.967039 2.483832 5.639480 21 H 3.351293 4.604533 3.476007 5.484965 4.112847 22 H 3.129984 2.848880 3.400042 3.919377 3.280000 11 12 13 14 15 11 O 0.000000 12 O 5.151481 0.000000 13 C 5.361138 1.461486 0.000000 14 H 4.558226 2.082025 1.099102 0.000000 15 H 5.773950 2.109020 1.094498 1.807719 0.000000 16 H 6.227603 2.006944 1.093540 1.819949 1.817464 17 C 1.456492 6.015363 5.892259 4.948432 6.210457 18 H 2.004989 6.973531 6.937375 6.020168 7.229026 19 H 2.082175 5.842215 5.557345 4.648313 5.697741 20 H 2.104042 6.139540 5.889644 4.857144 6.326415 21 H 5.117341 4.359496 5.692051 5.840081 6.064906 22 H 2.821406 4.493368 5.299372 5.021859 5.528381 16 17 18 19 20 16 H 0.000000 17 C 6.738357 0.000000 18 H 7.802996 1.094260 0.000000 19 H 6.464877 1.094668 1.816101 0.000000 20 H 6.605356 1.095544 1.816479 1.802102 0.000000 21 H 6.346024 6.532334 6.958571 6.744075 7.080070 22 H 6.243575 4.105999 4.439336 4.228458 4.884630 21 22 21 H 0.000000 22 H 2.747076 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3763917 0.6568656 0.5108011 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 421.6302619626 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= 0.000243 0.000117 -0.000219 Rot= 1.000000 -0.000039 0.000024 -0.000024 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.212338514408 A.U. after 11 cycles NFock= 10 Conv=0.45D-08 -V/T= 0.9946 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.18D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.16D-03 Max=2.39D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.33D-04 Max=4.35D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.50D-05 Max=9.28D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.03D-05 Max=1.71D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.17D-06 Max=2.70D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.68D-07 Max=5.10D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.46D-07 Max=8.42D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.34D-08 Max=2.02D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.80D-09 Max=2.60D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000218180 -0.000611805 -0.000592212 2 6 -0.000909019 0.000783121 0.001258576 3 6 -0.000314489 -0.001719184 -0.000302331 4 6 -0.000469815 -0.001312010 -0.000880703 5 1 -0.000055860 0.000143861 0.000196948 6 1 -0.000048818 -0.000223427 0.000009674 7 6 0.000940277 -0.000746474 -0.000240511 8 6 -0.001478838 0.000695111 0.001199749 9 8 0.003067051 -0.001375551 -0.000490030 10 8 -0.001903306 0.000179195 0.001265444 11 8 0.000824432 0.000281747 -0.000149566 12 8 -0.001841173 0.001758501 0.000699824 13 6 0.000654458 0.001088953 -0.001588361 14 1 0.000073918 0.000236945 -0.000162959 15 1 0.000079452 -0.000073266 -0.000171107 16 1 0.000121244 0.000107305 -0.000194694 17 6 0.001138736 0.000717378 0.000273183 18 1 0.000066739 0.000104868 0.000031726 19 1 0.000098458 0.000054622 0.000021167 20 1 0.000141886 0.000053802 0.000037371 21 1 0.000052443 -0.000069009 -0.000126747 22 1 -0.000019597 -0.000074684 -0.000094441 ------------------------------------------------------------------- Cartesian Forces: Max 0.003067051 RMS 0.000837030 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 = 0.000000003 at pt 72 Maximum DWI gradient std dev = 0.002681439 at pt 71 Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17345 NET REACTION COORDINATE UP TO THIS POINT = 8.67250 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.971242 2.399653 -0.153969 2 6 0 -2.037050 1.600216 -0.003749 3 6 0 0.684941 0.791267 -0.818962 4 6 0 0.361958 1.785123 0.017889 5 1 0 -3.069217 1.917529 -0.146514 6 1 0 0.115279 0.605775 -1.742533 7 6 0 1.594830 -0.321721 -0.507558 8 6 0 -1.855062 0.192077 0.457354 9 8 0 1.326648 -1.488185 -0.704955 10 8 0 -1.375553 -0.170139 1.508652 11 8 0 2.762164 0.066767 0.098616 12 8 0 -2.305124 -0.706238 -0.477241 13 6 0 -2.128409 -2.114516 -0.129384 14 1 0 -1.067397 -2.367044 -0.265715 15 1 0 -2.444888 -2.294801 0.902719 16 1 0 -2.770211 -2.621531 -0.855256 17 6 0 3.624626 -1.019511 0.543622 18 1 0 4.559313 -0.502715 0.781624 19 1 0 3.173476 -1.483443 1.426526 20 1 0 3.752900 -1.755029 -0.258132 21 1 0 -1.034585 3.457448 -0.403879 22 1 0 0.945211 2.069044 0.896615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340751 0.000000 3 C 2.402512 2.954354 0.000000 4 C 1.478041 2.406221 1.338801 0.000000 5 H 2.152673 1.089237 3.976726 3.437662 0.000000 6 H 2.630981 2.940204 1.100866 2.133260 3.795917 7 C 3.757077 4.139833 1.470923 2.496970 5.186321 8 C 2.455249 1.492847 2.905103 2.765159 2.194542 9 O 4.549634 4.619997 2.370799 3.488219 5.588772 10 O 3.087330 2.420556 3.253878 3.010709 3.156965 11 O 4.409589 5.039286 2.383633 2.953007 6.122942 12 O 3.395630 2.369765 3.361515 3.683118 2.752702 13 C 4.660189 3.717979 4.102930 4.629342 4.140387 14 H 4.768976 4.092433 3.653998 4.400452 4.730651 15 H 5.032507 4.019848 4.720576 5.030616 4.385704 16 H 5.379627 4.368723 4.856602 5.476447 4.603780 17 C 5.770556 6.262360 3.711779 4.334440 7.342345 18 H 6.315545 6.967865 4.387143 4.841000 8.056891 19 H 5.895344 6.221272 4.050843 4.535682 7.280953 20 H 6.292039 6.696708 4.026230 4.909924 7.748640 21 H 1.088759 2.148104 3.199622 2.219209 2.564628 22 H 2.210388 3.150291 2.154915 1.092224 4.150506 6 7 8 9 10 6 H 0.000000 7 C 2.138804 0.000000 8 C 2.982095 3.618950 0.000000 9 O 2.632233 1.213065 3.781206 0.000000 10 O 3.659894 3.593224 1.210932 3.733523 0.000000 11 O 3.269000 1.371510 4.632836 2.263694 4.377788 12 O 3.029965 3.918981 1.372222 3.721970 2.257272 13 C 3.877675 4.149655 2.395694 3.558228 2.651520 14 H 3.523828 3.365901 2.773507 2.587813 2.840728 15 H 4.686700 4.711821 2.594380 4.178484 2.454552 16 H 4.419142 4.946070 3.236794 4.253388 3.680008 17 C 4.492613 2.389971 5.612697 2.656935 5.162800 18 H 5.229681 3.237732 6.460038 3.692045 5.988473 19 H 4.874458 2.753616 5.388214 2.820286 4.735523 20 H 4.583572 2.602662 5.979329 2.481443 5.651056 21 H 3.353538 4.605072 3.475278 5.488656 4.115024 22 H 3.129703 2.847712 3.399630 3.919745 3.282449 11 12 13 14 15 11 O 0.000000 12 O 5.158155 0.000000 13 C 5.359821 1.461329 0.000000 14 H 4.552111 2.082063 1.099137 0.000000 15 H 5.773819 2.108876 1.094486 1.807745 0.000000 16 H 6.224467 2.006876 1.093556 1.819862 1.817434 17 C 1.456664 6.025133 5.894860 4.948328 6.212432 18 H 2.005132 6.981881 6.939270 6.019345 7.230842 19 H 2.082228 5.851789 5.561393 4.650746 5.700763 20 H 2.104226 6.152043 5.893692 4.859001 6.328627 21 H 5.115127 4.353841 5.684943 5.826223 6.065025 22 H 2.819084 4.489359 5.291690 5.008042 5.525935 16 17 18 19 20 16 H 0.000000 17 C 6.739233 0.000000 18 H 7.803248 1.094242 0.000000 19 H 6.467549 1.094663 1.816114 0.000000 20 H 6.607448 1.095559 1.816504 1.802100 0.000000 21 H 6.337990 6.530633 6.955573 6.743186 7.078924 22 H 6.234975 4.104028 4.437218 4.226835 4.882632 21 22 21 H 0.000000 22 H 2.745640 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3785639 0.6546032 0.5100304 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 421.5075678255 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= 0.000250 0.000131 -0.000221 Rot= 1.000000 -0.000038 0.000023 -0.000025 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.212665787852 A.U. after 11 cycles NFock= 10 Conv=0.57D-08 -V/T= 0.9946 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.20D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.16D-03 Max=2.43D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.32D-04 Max=4.32D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.48D-05 Max=9.23D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.02D-05 Max=1.69D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.13D-06 Max=2.72D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.62D-07 Max=5.07D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.45D-07 Max=8.20D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.32D-08 Max=1.99D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.77D-09 Max=2.56D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000152072 -0.000590767 -0.000534143 2 6 -0.000801837 0.000744427 0.001182414 3 6 -0.000329192 -0.001685129 -0.000275021 4 6 -0.000396824 -0.001264134 -0.000833717 5 1 -0.000046321 0.000138363 0.000183432 6 1 -0.000053581 -0.000218010 0.000014462 7 6 0.000870969 -0.000750442 -0.000242814 8 6 -0.001404316 0.000658183 0.001144161 9 8 0.002938048 -0.001357146 -0.000499120 10 8 -0.001933462 0.000166367 0.001262819 11 8 0.000709587 0.000296540 -0.000142119 12 8 -0.001711506 0.001672430 0.000649077 13 6 0.000592426 0.001052543 -0.001520304 14 1 0.000066030 0.000223258 -0.000155691 15 1 0.000074000 -0.000066795 -0.000164655 16 1 0.000110447 0.000106381 -0.000185459 17 6 0.001116935 0.000779179 0.000245120 18 1 0.000062803 0.000113889 0.000027330 19 1 0.000101091 0.000057323 0.000019715 20 1 0.000141620 0.000060354 0.000034491 21 1 0.000054426 -0.000066263 -0.000115815 22 1 -0.000009270 -0.000070554 -0.000094163 ------------------------------------------------------------------- Cartesian Forces: Max 0.002938048 RMS 0.000804533 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 = 0.000000003 at pt 72 Maximum DWI gradient std dev = 0.002700193 at pt 71 Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17345 NET REACTION COORDINATE UP TO THIS POINT = 8.84595 # 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 -0.971651 2.397265 -0.156117 2 6 0 -2.040304 1.603187 0.001106 3 6 0 0.683515 0.784246 -0.820061 4 6 0 0.360436 1.779890 0.014470 5 1 0 -3.071768 1.924403 -0.137644 6 1 0 0.112331 0.594929 -1.741894 7 6 0 1.598383 -0.324846 -0.508573 8 6 0 -1.860834 0.194790 0.462064 9 8 0 1.335738 -1.492502 -0.706558 10 8 0 -1.381709 -0.169634 1.512647 11 8 0 2.764249 0.067735 0.098182 12 8 0 -2.310340 -0.701018 -0.475286 13 6 0 -2.126046 -2.110173 -0.135670 14 1 0 -1.063715 -2.356399 -0.273482 15 1 0 -2.441584 -2.298206 0.895326 16 1 0 -2.765071 -2.616483 -0.864505 17 6 0 3.629288 -1.016110 0.544601 18 1 0 4.562457 -0.496750 0.782918 19 1 0 3.178607 -1.480514 1.427490 20 1 0 3.760014 -1.751910 -0.256516 21 1 0 -1.031760 3.454518 -0.409506 22 1 0 0.945001 2.065625 0.891951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340634 0.000000 3 C 2.404626 2.960434 0.000000 4 C 1.478076 2.407272 1.338704 0.000000 5 H 2.152773 1.089196 3.983441 3.438611 0.000000 6 H 2.634032 2.947621 1.100848 2.133190 3.805208 7 C 3.760212 4.149353 1.471087 2.497199 5.196828 8 C 2.454321 1.492740 2.909469 2.765306 2.194896 9 O 4.556021 4.634840 2.371047 3.489935 5.605802 10 O 3.088996 2.421033 3.258307 3.013345 3.156699 11 O 4.410026 5.044876 2.384537 2.952422 6.128779 12 O 3.390179 2.368380 3.359768 3.678016 2.754380 13 C 4.652961 3.716867 4.091416 4.619277 4.143935 14 H 4.756005 4.087474 3.635274 4.384063 4.730327 15 H 5.031271 4.022626 4.712781 5.025742 4.392560 16 H 5.371764 4.368087 4.843519 5.465298 4.608908 17 C 5.771549 6.269002 3.712300 4.334057 7.349574 18 H 6.315335 6.972619 4.388244 4.840514 8.061687 19 H 5.896578 6.227425 4.050446 4.535300 7.287681 20 H 6.293997 6.705724 4.026726 4.909600 7.759037 21 H 1.088853 2.147834 3.200168 2.218636 2.564526 22 H 2.209522 3.149525 2.154366 1.092399 4.149030 6 7 8 9 10 6 H 0.000000 7 C 2.139022 0.000000 8 C 2.985117 3.630199 0.000000 9 O 2.631732 1.213096 3.798777 0.000000 10 O 3.661796 3.604216 1.210822 3.749583 0.000000 11 O 3.270548 1.371683 4.641115 2.263314 4.387030 12 O 3.025410 3.926924 1.372280 3.738157 2.257565 13 C 3.861070 4.147025 2.395930 3.562496 2.652673 14 H 3.499951 3.356970 2.772182 2.586745 2.841359 15 H 4.674146 4.710246 2.596154 4.181310 2.456672 16 H 4.400276 4.941459 3.237389 4.254987 3.681251 17 C 4.493606 2.389895 5.622680 2.655696 5.173368 18 H 5.231640 3.237782 6.468372 3.690768 5.997718 19 H 4.873860 2.753365 5.397653 2.819658 4.745751 20 H 4.584713 2.602440 5.991655 2.479303 5.663114 21 H 3.355808 4.605547 3.474596 5.492385 4.117234 22 H 3.129445 2.846530 3.399638 3.920227 3.285610 11 12 13 14 15 11 O 0.000000 12 O 5.164426 0.000000 13 C 5.358447 1.461171 0.000000 14 H 4.546193 2.082087 1.099166 0.000000 15 H 5.773544 2.108747 1.094474 1.807767 0.000000 16 H 6.221348 2.006808 1.093574 1.819770 1.817402 17 C 1.456813 6.034785 5.897763 4.948729 6.214682 18 H 2.005257 6.990002 6.941398 6.018977 7.232874 19 H 2.082265 5.861460 5.565904 4.653792 5.704241 20 H 2.104393 6.164530 5.898191 4.861487 6.331271 21 H 5.112507 4.348283 5.677872 5.812597 6.064983 22 H 2.816256 4.485632 5.284376 4.994745 5.523766 16 17 18 19 20 16 H 0.000000 17 C 6.740520 0.000000 18 H 7.803841 1.094227 0.000000 19 H 6.470779 1.094659 1.816123 0.000000 20 H 6.610134 1.095573 1.816525 1.802101 0.000000 21 H 6.329964 6.528568 6.951953 6.742128 7.077528 22 H 6.226710 4.101602 4.434370 4.225033 4.880251 21 22 21 H 0.000000 22 H 2.744157 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3806922 0.6523773 0.5092755 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 421.3865692816 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= 0.000255 0.000145 -0.000221 Rot= 1.000000 -0.000036 0.000021 -0.000025 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.212980414413 A.U. after 11 cycles NFock= 10 Conv=0.65D-08 -V/T= 0.9946 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.21D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.16D-03 Max=2.46D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.32D-04 Max=4.30D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.46D-05 Max=9.18D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.01D-05 Max=1.67D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.10D-06 Max=2.72D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.57D-07 Max=5.05D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.44D-07 Max=7.98D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.31D-08 Max=1.96D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.75D-09 Max=2.52D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000093142 -0.000569522 -0.000479713 2 6 -0.000705063 0.000708735 0.001113062 3 6 -0.000343650 -0.001652580 -0.000247939 4 6 -0.000331475 -0.001218271 -0.000790073 5 1 -0.000037783 0.000133163 0.000171326 6 1 -0.000058039 -0.000213005 0.000019183 7 6 0.000806980 -0.000752940 -0.000243921 8 6 -0.001333395 0.000623942 0.001090318 9 8 0.002818581 -0.001337774 -0.000507235 10 8 -0.001959169 0.000153704 0.001256885 11 8 0.000604750 0.000308593 -0.000135458 12 8 -0.001581583 0.001592556 0.000595938 13 6 0.000531550 0.001017563 -0.001451806 14 1 0.000058536 0.000209697 -0.000148430 15 1 0.000068404 -0.000060152 -0.000157877 16 1 0.000099796 0.000105235 -0.000176147 17 6 0.001095181 0.000833439 0.000218205 18 1 0.000059022 0.000121751 0.000023165 19 1 0.000103345 0.000059668 0.000018257 20 1 0.000141069 0.000066241 0.000031719 21 1 0.000056066 -0.000063468 -0.000105485 22 1 0.000000018 -0.000066573 -0.000093975 ------------------------------------------------------------------- Cartesian Forces: Max 0.002818581 RMS 0.000774393 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 = 0.000000002 at pt 72 Maximum DWI gradient std dev = 0.002702497 at pt 71 Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17345 NET REACTION COORDINATE UP TO THIS POINT = 9.01940 # 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 -0.971837 2.394876 -0.158118 2 6 0 -2.043279 1.606127 0.005857 3 6 0 0.681971 0.777092 -0.821085 4 6 0 0.359125 1.774651 0.011103 5 1 0 -3.073985 1.931278 -0.129026 6 1 0 0.109035 0.583909 -1.741004 7 6 0 1.601804 -0.328097 -0.509630 8 6 0 -1.866526 0.197464 0.466724 9 8 0 1.344803 -1.496924 -0.708247 10 8 0 -1.388182 -0.169152 1.516772 11 8 0 2.766086 0.068778 0.097753 12 8 0 -2.315331 -0.695852 -0.473433 13 6 0 -2.123854 -2.105812 -0.141899 14 1 0 -1.060313 -2.346028 -0.281165 15 1 0 -2.438430 -2.301390 0.887976 16 1 0 -2.760269 -2.611290 -0.873617 17 6 0 3.634036 -1.012356 0.545503 18 1 0 4.565549 -0.490165 0.784055 19 1 0 3.184042 -1.477364 1.428419 20 1 0 3.767370 -1.748392 -0.254986 21 1 0 -1.028750 3.451602 -0.414826 22 1 0 0.945251 2.062285 0.887129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340524 0.000000 3 C 2.406622 2.966163 0.000000 4 C 1.478098 2.408314 1.338615 0.000000 5 H 2.152857 1.089160 3.989773 3.439536 0.000000 6 H 2.636933 2.954473 1.100830 2.133141 3.813855 7 C 3.763213 4.158555 1.471238 2.497392 5.206980 8 C 2.453471 1.492639 2.913633 2.765616 2.195219 9 O 4.562409 4.649513 2.371335 3.491737 5.622611 10 O 3.090767 2.421493 3.262896 3.016370 3.156325 11 O 4.410020 5.049939 2.385269 2.951436 6.134066 12 O 3.384820 2.367031 3.357715 3.672993 2.756081 13 C 4.645815 3.715752 4.079838 4.609402 4.147410 14 H 4.743326 4.082662 3.616759 4.368091 4.730049 15 H 5.029923 4.025291 4.704769 5.020890 4.399285 16 H 5.363966 4.367397 4.830415 5.454340 4.613866 17 C 5.772208 6.275315 3.712732 4.333363 7.356461 18 H 6.314570 6.976864 4.389145 4.839509 8.065951 19 H 5.897684 6.233497 4.050087 4.534815 7.294339 20 H 6.295724 6.714498 4.027186 4.909050 7.769168 21 H 1.088948 2.147562 3.200721 2.218057 2.564381 22 H 2.208707 3.148974 2.153841 1.092566 4.147769 6 7 8 9 10 6 H 0.000000 7 C 2.139251 0.000000 8 C 2.987682 3.641263 0.000000 9 O 2.631269 1.213118 3.816300 0.000000 10 O 3.663586 3.615465 1.210711 3.766019 0.000000 11 O 3.272050 1.371852 4.649064 2.262986 4.396382 12 O 3.020277 3.934527 1.372346 3.754123 2.257861 13 C 3.844154 4.144396 2.396188 3.566942 2.653875 14 H 3.476065 3.348299 2.771041 2.586109 2.842334 15 H 4.661123 4.708575 2.597845 4.184250 2.458627 16 H 4.381160 4.936916 3.237960 4.256850 3.682475 17 C 4.494642 2.389871 5.632589 2.654672 5.184306 18 H 5.233553 3.237850 6.476505 3.689679 6.007232 19 H 4.873373 2.753240 5.407231 2.819313 4.756518 20 H 4.585989 2.602260 6.003999 2.477400 5.675635 21 H 3.358120 4.605967 3.473962 5.496159 4.119481 22 H 3.129207 2.845334 3.400058 3.920821 3.289479 11 12 13 14 15 11 O 0.000000 12 O 5.170273 0.000000 13 C 5.357032 1.461015 0.000000 14 H 4.540507 2.082094 1.099189 0.000000 15 H 5.773140 2.108635 1.094465 1.807786 0.000000 16 H 6.218274 2.006744 1.093592 1.819674 1.817368 17 C 1.456938 6.044285 5.900971 4.949644 6.217214 18 H 2.005366 6.997863 6.943760 6.019073 7.235127 19 H 2.082287 5.871194 5.570871 4.657447 5.708178 20 H 2.104543 6.176958 5.903139 4.864605 6.334361 21 H 5.109503 4.342822 5.670854 5.799256 6.064768 22 H 2.812939 4.482170 5.277437 4.982010 5.521863 16 17 18 19 20 16 H 0.000000 17 C 6.742227 0.000000 18 H 7.804784 1.094215 0.000000 19 H 6.474565 1.094654 1.816130 0.000000 20 H 6.613423 1.095586 1.816543 1.802104 0.000000 21 H 6.321970 6.526157 6.947735 6.740911 7.075892 22 H 6.218795 4.098743 4.430821 4.223067 4.877503 21 22 21 H 0.000000 22 H 2.742621 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3827740 0.6501894 0.5085362 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 421.2673490770 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= 0.000259 0.000158 -0.000219 Rot= 1.000000 -0.000035 0.000020 -0.000026 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.213283322560 A.U. after 11 cycles NFock= 10 Conv=0.73D-08 -V/T= 0.9946 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.23D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.16D-03 Max=2.48D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.31D-04 Max=4.27D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.44D-05 Max=9.13D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.00D-05 Max=1.65D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.08D-06 Max=2.72D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.52D-07 Max=5.02D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.43D-07 Max=8.04D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.29D-08 Max=1.94D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.73D-09 Max=2.48D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000040796 -0.000548227 -0.000428879 2 6 -0.000617798 0.000675745 0.001049867 3 6 -0.000357859 -0.001621469 -0.000220963 4 6 -0.000273078 -0.001174228 -0.000749632 5 1 -0.000030151 0.000128236 0.000160476 6 1 -0.000062221 -0.000208401 0.000023875 7 6 0.000748072 -0.000753954 -0.000243889 8 6 -0.001266057 0.000592193 0.001038414 9 8 0.002708369 -0.001317400 -0.000514371 10 8 -0.001980856 0.000141379 0.001248045 11 8 0.000509471 0.000318262 -0.000129532 12 8 -0.001452633 0.001518591 0.000541358 13 6 0.000472151 0.000983736 -0.001383474 14 1 0.000051448 0.000196332 -0.000141232 15 1 0.000062700 -0.000053464 -0.000150860 16 1 0.000089376 0.000103870 -0.000166857 17 6 0.001073290 0.000880505 0.000192289 18 1 0.000055391 0.000128489 0.000019217 19 1 0.000105215 0.000061675 0.000016781 20 1 0.000140217 0.000071487 0.000029034 21 1 0.000057386 -0.000060654 -0.000095761 22 1 0.000008363 -0.000062704 -0.000093905 ------------------------------------------------------------------- Cartesian Forces: Max 0.002708369 RMS 0.000746487 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 = 0.000000002 at pt 72 Maximum DWI gradient std dev = 0.002691156 at pt 71 Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17345 NET REACTION COORDINATE UP TO THIS POINT = 9.19285 # 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 -0.971810 2.392493 -0.159971 2 6 0 -2.045985 1.609037 0.010511 3 6 0 0.680307 0.769810 -0.822025 4 6 0 0.358015 1.769415 0.007787 5 1 0 -3.075881 1.938151 -0.120642 6 1 0 0.105384 0.572711 -1.739850 7 6 0 1.605094 -0.331468 -0.510724 8 6 0 -1.872133 0.200098 0.471325 9 8 0 1.353843 -1.501442 -0.710023 10 8 0 -1.394962 -0.168693 1.521017 11 8 0 2.767683 0.069891 0.097327 12 8 0 -2.320072 -0.690741 -0.471698 13 6 0 -2.121845 -2.101439 -0.148050 14 1 0 -1.057205 -2.335967 -0.288738 15 1 0 -2.435453 -2.304324 0.880698 16 1 0 -2.755832 -2.605964 -0.882557 17 6 0 3.638859 -1.008267 0.546323 18 1 0 4.568585 -0.482990 0.785032 19 1 0 3.189767 -1.474004 1.429308 20 1 0 3.774948 -1.744488 -0.253547 21 1 0 -1.025566 3.448712 -0.419829 22 1 0 0.945949 2.059037 0.882146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340418 0.000000 3 C 2.408507 2.971546 0.000000 4 C 1.478109 2.409346 1.338533 0.000000 5 H 2.152925 1.089129 3.995736 3.440437 0.000000 6 H 2.639692 2.960764 1.100812 2.133110 3.821872 7 C 3.766089 4.167448 1.471378 2.497552 5.216786 8 C 2.452695 1.492543 2.917581 2.766078 2.195510 9 O 4.568802 4.664020 2.371663 3.493627 5.639204 10 O 3.092645 2.421938 3.267625 3.019777 3.155840 11 O 4.409591 5.054494 2.385840 2.950067 6.138823 12 O 3.379544 2.365719 3.355326 3.668028 2.757818 13 C 4.638766 3.714637 4.068215 4.599729 4.150810 14 H 4.730984 4.078026 3.598499 4.352579 4.729841 15 H 5.028453 4.027816 4.696544 5.016053 4.405840 16 H 5.356253 4.366656 4.817320 5.443593 4.618650 17 C 5.772547 6.281308 3.713081 4.332375 7.363013 18 H 6.313273 6.980616 4.389857 4.838009 8.069698 19 H 5.898672 6.239490 4.049765 4.534237 7.300924 20 H 6.297228 6.723029 4.027613 4.908282 7.779032 21 H 1.089042 2.147289 3.201293 2.217474 2.564195 22 H 2.207941 3.148638 2.153339 1.092725 4.146723 6 7 8 9 10 6 H 0.000000 7 C 2.139490 0.000000 8 C 2.989768 3.652135 0.000000 9 O 2.630837 1.213131 3.833764 0.000000 10 O 3.665238 3.626955 1.210600 3.782815 0.000000 11 O 3.273511 1.372016 4.656685 2.262707 4.405840 12 O 3.014525 3.941767 1.372420 3.769839 2.258158 13 C 3.826938 4.141788 2.396467 3.571585 2.655118 14 H 3.452209 3.339930 2.770095 2.585936 2.843654 15 H 4.647629 4.706829 2.599432 4.187335 2.460396 16 H 4.361821 4.932471 3.238504 4.259010 3.683670 17 C 4.495723 2.389897 5.642411 2.653851 5.195601 18 H 5.235427 3.237935 6.484433 3.688767 6.017005 19 H 4.872989 2.753235 5.416935 2.819239 4.767807 20 H 4.587396 2.602120 6.016342 2.475720 5.688600 21 H 3.360488 4.606342 3.473374 5.499984 4.121766 22 H 3.128989 2.844129 3.400884 3.921529 3.294055 11 12 13 14 15 11 O 0.000000 12 O 5.175674 0.000000 13 C 5.355592 1.460860 0.000000 14 H 4.535082 2.082085 1.099206 0.000000 15 H 5.772624 2.108540 1.094456 1.807802 0.000000 16 H 6.215271 2.006682 1.093611 1.819575 1.817333 17 C 1.457042 6.053599 5.904481 4.951074 6.220035 18 H 2.005459 7.005436 6.946357 6.019637 7.237607 19 H 2.082292 5.880957 5.576285 4.661699 5.712574 20 H 2.104677 6.189284 5.908528 4.868345 6.337902 21 H 5.106135 4.337454 5.663909 5.786251 6.064369 22 H 2.809156 4.478958 5.270884 4.969875 5.520217 16 17 18 19 20 16 H 0.000000 17 C 6.744362 0.000000 18 H 7.806085 1.094206 0.000000 19 H 6.478904 1.094650 1.816133 0.000000 20 H 6.617316 1.095597 1.816558 1.802109 0.000000 21 H 6.314035 6.523417 6.942946 6.739545 7.074030 22 H 6.211247 4.095472 4.426604 4.220958 4.874406 21 22 21 H 0.000000 22 H 2.741023 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3848070 0.6480408 0.5078123 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 421.1499783934 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= 0.000261 0.000170 -0.000217 Rot= 1.000000 -0.000033 0.000018 -0.000026 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.213575387296 A.U. after 11 cycles NFock= 10 Conv=0.63D-08 -V/T= 0.9946 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.24D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.17D-03 Max=2.50D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.30D-04 Max=4.25D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.42D-05 Max=9.08D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.99D-05 Max=1.63D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.05D-06 Max=2.71D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.47D-07 Max=5.00D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.42D-07 Max=8.11D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.28D-08 Max=1.95D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.71D-09 Max=2.45D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005542 -0.000527035 -0.000381589 2 6 -0.000539191 0.000645201 0.000992228 3 6 -0.000371770 -0.001591719 -0.000194017 4 6 -0.000220961 -0.001131833 -0.000712257 5 1 -0.000023341 0.000123566 0.000150742 6 1 -0.000066144 -0.000204181 0.000028563 7 6 0.000693983 -0.000753501 -0.000242796 8 6 -0.001202267 0.000562739 0.000988598 9 8 0.002606992 -0.001296000 -0.000520557 10 8 -0.001998957 0.000129521 0.001236668 11 8 0.000423258 0.000325838 -0.000124262 12 8 -0.001325767 0.001450202 0.000486210 13 6 0.000414526 0.000950851 -0.001315841 14 1 0.000044776 0.000183236 -0.000134144 15 1 0.000056932 -0.000046840 -0.000143689 16 1 0.000079266 0.000102298 -0.000157676 17 6 0.001051179 0.000920774 0.000167262 18 1 0.000051908 0.000134157 0.000015471 19 1 0.000106714 0.000063365 0.000015283 20 1 0.000139063 0.000076125 0.000026420 21 1 0.000058411 -0.000057846 -0.000086643 22 1 0.000015850 -0.000058919 -0.000093973 ------------------------------------------------------------------- Cartesian Forces: Max 0.002606992 RMS 0.000720692 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 = 0.000000002 at pt 72 Maximum DWI gradient std dev = 0.002670544 at pt 71 Point Number: 54 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17345 NET REACTION COORDINATE UP TO THIS POINT = 9.36630 # 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 -0.971583 2.390122 -0.161676 2 6 0 -2.048433 1.611917 0.015070 3 6 0 0.678520 0.762406 -0.822871 4 6 0 0.357097 1.764190 0.004524 5 1 0 -3.077473 1.945015 -0.112476 6 1 0 0.101377 0.561334 -1.738417 7 6 0 1.608256 -0.334950 -0.511849 8 6 0 -1.877648 0.202691 0.475860 9 8 0 1.362861 -1.506046 -0.711883 10 8 0 -1.402040 -0.168260 1.525370 11 8 0 2.769047 0.071069 0.096903 12 8 0 -2.324539 -0.685685 -0.470095 13 6 0 -2.120030 -2.097063 -0.154103 14 1 0 -1.054401 -2.326253 -0.296176 15 1 0 -2.432672 -2.306986 0.873520 16 1 0 -2.751779 -2.600522 -0.891295 17 6 0 3.643750 -1.003859 0.547056 18 1 0 4.571563 -0.475259 0.785845 19 1 0 3.195766 -1.470446 1.430150 20 1 0 3.782725 -1.740214 -0.252208 21 1 0 -1.022221 3.445855 -0.424514 22 1 0 0.947081 2.055893 0.876998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340317 0.000000 3 C 2.410286 2.976590 0.000000 4 C 1.478108 2.410368 1.338457 0.000000 5 H 2.152978 1.089103 4.001338 3.441316 0.000000 6 H 2.642314 2.966502 1.100794 2.133096 3.829275 7 C 3.768847 4.176040 1.471507 2.497685 5.226260 8 C 2.451991 1.492452 2.921297 2.766680 2.195771 9 O 4.575203 4.678364 2.372028 3.495604 5.655588 10 O 3.094630 2.422367 3.272477 3.023557 3.155241 11 O 4.408762 5.058560 2.386260 2.948338 6.143070 12 O 3.374345 2.364444 3.352578 3.663103 2.759598 13 C 4.631827 3.713526 4.056561 4.590272 4.154132 14 H 4.719020 4.073593 3.580536 4.337566 4.729725 15 H 5.026852 4.030183 4.688115 5.011231 4.412195 16 H 5.348642 4.365872 4.804260 5.433076 4.623260 17 C 5.772582 6.286990 3.713351 4.331111 7.369238 18 H 6.311471 6.983892 4.390395 4.836044 8.072946 19 H 5.899550 6.245401 4.049476 4.533577 7.307434 20 H 6.298517 6.731317 4.028008 4.907310 7.788630 21 H 1.089137 2.147015 3.201892 2.216887 2.563972 22 H 2.207221 3.148514 2.152856 1.092878 4.145888 6 7 8 9 10 6 H 0.000000 7 C 2.139737 0.000000 8 C 2.991352 3.662807 0.000000 9 O 2.630432 1.213136 3.851158 0.000000 10 O 3.666726 3.638671 1.210488 3.799954 0.000000 11 O 3.274938 1.372176 4.663980 2.262474 4.415400 12 O 3.008117 3.948625 1.372500 3.785284 2.258455 13 C 3.809432 4.139220 2.396763 3.576444 2.656393 14 H 3.428417 3.331899 2.769357 2.586254 2.845316 15 H 4.633668 4.705027 2.600897 4.190594 2.461963 16 H 4.342286 4.928154 3.239016 4.261494 3.684829 17 C 4.496845 2.389970 5.652138 2.653219 5.207237 18 H 5.237269 3.238037 6.492151 3.688018 6.027028 19 H 4.872698 2.753344 5.426747 2.819417 4.779600 20 H 4.588928 2.602018 6.028664 2.474243 5.701983 21 H 3.362927 4.606682 3.472829 5.503865 4.124092 22 H 3.128789 2.842917 3.402111 3.922350 3.299335 11 12 13 14 15 11 O 0.000000 12 O 5.180616 0.000000 13 C 5.354146 1.460706 0.000000 14 H 4.529947 2.082057 1.099217 0.000000 15 H 5.772016 2.108461 1.094450 1.807814 0.000000 16 H 6.212363 2.006625 1.093632 1.819473 1.817296 17 C 1.457125 6.062698 5.908289 4.953018 6.223152 18 H 2.005537 7.012695 6.949184 6.020666 7.240319 19 H 2.082284 5.890717 5.582132 4.666533 5.717425 20 H 2.104797 6.201466 5.914346 4.872696 6.341897 21 H 5.102428 4.332175 5.657053 5.773625 6.063781 22 H 2.804930 4.475981 5.264730 4.958374 5.518827 16 17 18 19 20 16 H 0.000000 17 C 6.746924 0.000000 18 H 7.807745 1.094200 0.000000 19 H 6.483785 1.094645 1.816134 0.000000 20 H 6.621806 1.095608 1.816571 1.802117 0.000000 21 H 6.306182 6.520367 6.937616 6.738042 7.071952 22 H 6.204081 4.091817 4.421754 4.218723 4.870977 21 22 21 H 0.000000 22 H 2.739357 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3867891 0.6459327 0.5071032 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 421.0345145996 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= 0.000262 0.000182 -0.000213 Rot= 1.000000 -0.000031 0.000015 -0.000027 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.213857431164 A.U. after 11 cycles NFock= 10 Conv=0.62D-08 -V/T= 0.9946 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.25D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.17D-03 Max=2.52D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.30D-04 Max=4.23D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.41D-05 Max=9.03D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.98D-05 Max=1.62D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.02D-06 Max=2.70D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.42D-07 Max=4.97D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.41D-07 Max=8.16D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.27D-08 Max=1.96D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.69D-09 Max=2.41D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000046431 -0.000506085 -0.000337769 2 6 -0.000468446 0.000616869 0.000939591 3 6 -0.000385304 -0.001563239 -0.000167064 4 6 -0.000174483 -0.001090942 -0.000677809 5 1 -0.000017269 0.000119135 0.000141997 6 1 -0.000069816 -0.000200320 0.000033269 7 6 0.000644448 -0.000751619 -0.000240719 8 6 -0.001141998 0.000535399 0.000940974 9 8 0.002513929 -0.001273575 -0.000525856 10 8 -0.002013882 0.000118216 0.001223088 11 8 0.000345577 0.000331559 -0.000119553 12 8 -0.001201951 0.001387012 0.000431286 13 6 0.000358938 0.000918768 -0.001249368 14 1 0.000038516 0.000170474 -0.000127204 15 1 0.000051142 -0.000040371 -0.000136449 16 1 0.000069533 0.000100537 -0.000148680 17 6 0.001028849 0.000954682 0.000143046 18 1 0.000048576 0.000138822 0.000011915 19 1 0.000107863 0.000064759 0.000013761 20 1 0.000137619 0.000080186 0.000023865 21 1 0.000059168 -0.000055069 -0.000078124 22 1 0.000022559 -0.000055197 -0.000094197 ------------------------------------------------------------------- Cartesian Forces: Max 0.002513929 RMS 0.000696880 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 = 0.000000001 at pt 73 Maximum DWI gradient std dev = 0.002646567 at pt 71 Point Number: 55 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17345 NET REACTION COORDINATE UP TO THIS POINT = 9.53975 # 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 -0.971166 2.387770 -0.163235 2 6 0 -2.050635 1.614768 0.019539 3 6 0 0.676609 0.754884 -0.823616 4 6 0 0.356360 1.758985 0.001311 5 1 0 -3.078776 1.951863 -0.104512 6 1 0 0.097012 0.549775 -1.736693 7 6 0 1.611294 -0.338534 -0.513000 8 6 0 -1.883066 0.205245 0.480320 9 8 0 1.371859 -1.510726 -0.713824 10 8 0 -1.409406 -0.167852 1.529821 11 8 0 2.770189 0.072308 0.096482 12 8 0 -2.328712 -0.680685 -0.468637 13 6 0 -2.118417 -2.092690 -0.160041 14 1 0 -1.051908 -2.316916 -0.303459 15 1 0 -2.430110 -2.309356 0.866466 16 1 0 -2.748127 -2.594979 -0.899803 17 6 0 3.648697 -0.999153 0.547699 18 1 0 4.574478 -0.467012 0.786492 19 1 0 3.202021 -1.466703 1.430940 20 1 0 3.790679 -1.735588 -0.250976 21 1 0 -1.018727 3.443041 -0.428877 22 1 0 0.948633 2.052869 0.871683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340221 0.000000 3 C 2.411966 2.981303 0.000000 4 C 1.478096 2.411380 1.338389 0.000000 5 H 2.153018 1.089080 4.006593 3.442173 0.000000 6 H 2.644806 2.971691 1.100777 2.133098 3.836078 7 C 3.771494 4.184341 1.471625 2.497792 5.235412 8 C 2.451354 1.492365 2.924771 2.767415 2.196001 9 O 4.581614 4.692547 2.372428 3.497666 5.671766 10 O 3.096723 2.422780 3.277432 3.027701 3.154525 11 O 4.407556 5.062158 2.386539 2.946270 6.146830 12 O 3.369216 2.363207 3.349451 3.658204 2.761429 13 C 4.625010 3.712424 4.044896 4.581044 4.157377 14 H 4.707468 4.069389 3.562905 4.323087 4.729720 15 H 5.025116 4.032374 4.679492 5.006427 4.418320 16 H 5.341152 4.365049 4.791263 5.422808 4.627697 17 C 5.772330 6.292369 3.713550 4.329590 7.375144 18 H 6.309193 6.986712 4.390770 4.833642 8.075712 19 H 5.900325 6.251232 4.049219 4.532846 7.313864 20 H 6.299599 6.739363 4.028375 4.906144 7.797959 21 H 1.089232 2.146740 3.202526 2.216297 2.563714 22 H 2.206545 3.148601 2.152394 1.093024 4.145260 6 7 8 9 10 6 H 0.000000 7 C 2.139992 0.000000 8 C 2.992416 3.673273 0.000000 9 O 2.630050 1.213134 3.868472 0.000000 10 O 3.668023 3.650599 1.210375 3.817419 0.000000 11 O 3.276336 1.372333 4.670951 2.262282 4.425059 12 O 3.001023 3.955084 1.372586 3.800436 2.258751 13 C 3.791647 4.136713 2.397073 3.581534 2.657693 14 H 3.404717 3.324236 2.768832 2.587081 2.847314 15 H 4.619244 4.703192 2.602227 4.194055 2.463314 16 H 4.322578 4.923994 3.239494 4.264326 3.685945 17 C 4.498009 2.390085 5.661759 2.652760 5.219197 18 H 5.239085 3.238154 6.499657 3.687418 6.037292 19 H 4.872490 2.753558 5.436654 2.819831 4.791873 20 H 4.590579 2.601949 6.040945 2.472950 5.715760 21 H 3.365449 4.606995 3.472325 5.507804 4.126461 22 H 3.128605 2.841703 3.403733 3.923284 3.305313 11 12 13 14 15 11 O 0.000000 12 O 5.185090 0.000000 13 C 5.352709 1.460553 0.000000 14 H 4.525126 2.082010 1.099222 0.000000 15 H 5.771335 2.108400 1.094446 1.807823 0.000000 16 H 6.209574 2.006572 1.093653 1.819369 1.817257 17 C 1.457189 6.071555 5.912387 4.955467 6.226567 18 H 2.005601 7.019618 6.952237 6.022155 7.243264 19 H 2.082261 5.900443 5.588394 4.671928 5.722726 20 H 2.104903 6.213466 5.920576 4.877637 6.346346 21 H 5.098405 4.326981 5.650302 5.761418 6.063002 22 H 2.800290 4.473228 5.258984 4.947539 5.517693 16 17 18 19 20 16 H 0.000000 17 C 6.749909 0.000000 18 H 7.809762 1.094197 0.000000 19 H 6.489194 1.094640 1.816131 0.000000 20 H 6.626879 1.095618 1.816581 1.802127 0.000000 21 H 6.298435 6.517026 6.931780 6.736410 7.069671 22 H 6.197313 4.087804 4.416311 4.216386 4.867237 21 22 21 H 0.000000 22 H 2.737616 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3887186 0.6438658 0.5064083 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.9209998903 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= 0.000261 0.000193 -0.000209 Rot= 1.000000 -0.000029 0.000013 -0.000027 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.214130224903 A.U. after 11 cycles NFock= 10 Conv=0.67D-08 -V/T= 0.9946 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.27D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.17D-03 Max=2.53D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.29D-04 Max=4.21D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.40D-05 Max=8.98D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.98D-05 Max=1.60D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.99D-06 Max=2.68D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.38D-07 Max=4.95D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.40D-07 Max=8.21D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.25D-08 Max=1.96D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.67D-09 Max=2.38D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000082404 -0.000485501 -0.000297327 2 6 -0.000404815 0.000590545 0.000891455 3 6 -0.000398362 -0.001535927 -0.000140101 4 6 -0.000133046 -0.001051439 -0.000646145 5 1 -0.000011862 0.000114931 0.000134125 6 1 -0.000073242 -0.000196791 0.000038003 7 6 0.000599187 -0.000748386 -0.000237739 8 6 -0.001085205 0.000509995 0.000895603 9 8 0.002428598 -0.001250142 -0.000530347 10 8 -0.002026014 0.000107519 0.001207612 11 8 0.000275880 0.000335621 -0.000115301 12 8 -0.001082012 0.001328628 0.000377284 13 6 0.000305618 0.000887398 -0.001184447 14 1 0.000032661 0.000158105 -0.000120441 15 1 0.000045376 -0.000034130 -0.000129217 16 1 0.000060236 0.000098614 -0.000139930 17 6 0.001006356 0.000982691 0.000119581 18 1 0.000045400 0.000142557 0.000008539 19 1 0.000108689 0.000065875 0.000012218 20 1 0.000135909 0.000083707 0.000021360 21 1 0.000059681 -0.000052343 -0.000070198 22 1 0.000028564 -0.000051527 -0.000094587 ------------------------------------------------------------------- Cartesian Forces: Max 0.002428598 RMS 0.000674921 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 = 0.000000001 at pt 73 Maximum DWI gradient std dev = 0.002626336 at pt 71 Point Number: 56 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17345 NET REACTION COORDINATE UP TO THIS POINT = 9.71320 # 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 -0.970571 2.385441 -0.164649 2 6 0 -2.052600 1.617589 0.023919 3 6 0 0.674574 0.747252 -0.824250 4 6 0 0.355794 1.753810 -0.001852 5 1 0 -3.079805 1.958689 -0.096735 6 1 0 0.092289 0.538034 -1.734662 7 6 0 1.614212 -0.342212 -0.514171 8 6 0 -1.888384 0.207759 0.484699 9 8 0 1.380839 -1.515470 -0.715844 10 8 0 -1.417049 -0.167472 1.534357 11 8 0 2.771119 0.073601 0.096063 12 8 0 -2.332577 -0.675741 -0.467332 13 6 0 -2.117013 -2.088331 -0.165848 14 1 0 -1.049729 -2.307983 -0.310566 15 1 0 -2.427784 -2.311423 0.859560 16 1 0 -2.744886 -2.589352 -0.908059 17 6 0 3.653690 -0.994169 0.548247 18 1 0 4.577328 -0.458288 0.786968 19 1 0 3.208514 -1.462789 1.431672 20 1 0 3.798785 -1.730631 -0.249858 21 1 0 -1.015098 3.440278 -0.432921 22 1 0 0.950592 2.049978 0.866195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340128 0.000000 3 C 2.413553 2.985692 0.000000 4 C 1.478075 2.412381 1.338327 0.000000 5 H 2.153044 1.089062 4.011511 3.443010 0.000000 6 H 2.647173 2.976339 1.100762 2.133114 3.842296 7 C 3.774038 4.192359 1.471734 2.497878 5.244254 8 C 2.450782 1.492281 2.927994 2.768274 2.196202 9 O 4.588034 4.706572 2.372862 3.499813 5.687743 10 O 3.098924 2.423178 3.282473 3.032199 3.153693 11 O 4.405998 5.065311 2.386689 2.943889 6.150125 12 O 3.364151 2.362007 3.345931 3.653317 2.763315 13 C 4.618330 3.711335 4.033235 4.572058 4.160543 14 H 4.696359 4.065433 3.545638 4.309171 4.729843 15 H 5.023247 4.034376 4.670689 5.001645 4.424193 16 H 5.333800 4.364195 4.778352 5.412807 4.631964 17 C 5.771809 6.297456 3.713682 4.327830 7.380740 18 H 6.306469 6.989095 4.390996 4.830834 8.078019 19 H 5.901006 6.256982 4.048991 4.532054 7.320212 20 H 6.300481 6.747165 4.028713 4.904795 7.807018 21 H 1.089327 2.146464 3.203204 2.215704 2.563423 22 H 2.205910 3.148897 2.151950 1.093163 4.144836 6 7 8 9 10 6 H 0.000000 7 C 2.140253 0.000000 8 C 2.992943 3.683530 0.000000 9 O 2.629683 1.213124 3.885697 0.000000 10 O 3.669104 3.662723 1.210263 3.835190 0.000000 11 O 3.277711 1.372487 4.677607 2.262127 4.434812 12 O 2.993217 3.961134 1.372677 3.815281 2.259046 13 C 3.773591 4.134284 2.397398 3.586870 2.659012 14 H 3.381134 3.316970 2.768528 2.588434 2.849640 15 H 4.604363 4.701347 2.603412 4.197744 2.464439 16 H 4.302717 4.920012 3.239938 4.267526 3.687010 17 C 4.499211 2.390240 5.671266 2.652458 5.231466 18 H 5.240883 3.238285 6.506951 3.686952 6.047786 19 H 4.872354 2.753870 5.446638 2.820461 4.804605 20 H 4.592342 2.601908 6.053166 2.471821 5.729905 21 H 3.368064 4.607288 3.471862 5.511806 4.128874 22 H 3.128437 2.840489 3.405744 3.924333 3.311986 11 12 13 14 15 11 O 0.000000 12 O 5.189089 0.000000 13 C 5.351298 1.460402 0.000000 14 H 4.520638 2.081944 1.099220 0.000000 15 H 5.770604 2.108356 1.094445 1.807828 0.000000 16 H 6.206923 2.006526 1.093674 1.819264 1.817216 17 C 1.457235 6.080148 5.916767 4.958408 6.230281 18 H 2.005653 7.026190 6.955509 6.024095 7.246446 19 H 2.082225 5.910107 5.595053 4.677861 5.728469 20 H 2.104996 6.225246 5.927198 4.883145 6.351244 21 H 5.094093 4.321868 5.643675 5.749667 6.062033 22 H 2.795263 4.470687 5.253658 4.937395 5.516819 16 17 18 19 20 16 H 0.000000 17 C 6.753311 0.000000 18 H 7.812129 1.094195 0.000000 19 H 6.495110 1.094636 1.816127 0.000000 20 H 6.632515 1.095627 1.816588 1.802138 0.000000 21 H 6.290815 6.513417 6.925473 6.734662 7.067197 22 H 6.190954 4.083463 4.410317 4.213967 4.863207 21 22 21 H 0.000000 22 H 2.735794 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3905938 0.6418406 0.5057268 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.8094608717 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= 0.000259 0.000202 -0.000204 Rot= 1.000000 -0.000026 0.000011 -0.000027 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.214394487836 A.U. after 11 cycles NFock= 10 Conv=0.74D-08 -V/T= 0.9946 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.28D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.17D-03 Max=2.54D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.29D-04 Max=4.20D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.38D-05 Max=8.93D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.97D-05 Max=1.58D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.97D-06 Max=2.66D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.33D-07 Max=4.92D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.39D-07 Max=8.25D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.24D-08 Max=1.97D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=2.35D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000113960 -0.000465396 -0.000260162 2 6 -0.000347611 0.000566036 0.000847359 3 6 -0.000410834 -0.001509676 -0.000113150 4 6 -0.000096096 -0.001013241 -0.000617119 5 1 -0.000007052 0.000110942 0.000127026 6 1 -0.000076420 -0.000193561 0.000042771 7 6 0.000557910 -0.000743898 -0.000233954 8 6 -0.001031817 0.000486366 0.000852535 9 8 0.002350373 -0.001225738 -0.000534114 10 8 -0.002035714 0.000097475 0.001190498 11 8 0.000213607 0.000338201 -0.000111392 12 8 -0.000966627 0.001274649 0.000324791 13 6 0.000254750 0.000856694 -0.001121395 14 1 0.000027198 0.000146184 -0.000113875 15 1 0.000039675 -0.000028171 -0.000122065 16 1 0.000051421 0.000096556 -0.000131477 17 6 0.000983803 0.001005271 0.000096829 18 1 0.000042386 0.000145442 0.000005333 19 1 0.000109226 0.000066732 0.000010658 20 1 0.000133960 0.000086726 0.000018899 21 1 0.000059976 -0.000049687 -0.000062851 22 1 0.000033928 -0.000047905 -0.000095145 ------------------------------------------------------------------- Cartesian Forces: Max 0.002350373 RMS 0.000654685 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 = 0.000000001 at pt 73 Maximum DWI gradient std dev = 0.002617223 at pt 71 Point Number: 57 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17345 NET REACTION COORDINATE UP TO THIS POINT = 9.88665 # 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 -0.969810 2.383142 -0.165922 2 6 0 -2.054341 1.620380 0.028215 3 6 0 0.672415 0.739517 -0.824766 4 6 0 0.355391 1.748672 -0.004967 5 1 0 -3.080575 1.965487 -0.089134 6 1 0 0.087210 0.526112 -1.732313 7 6 0 1.617015 -0.345974 -0.515356 8 6 0 -1.893599 0.210234 0.488992 9 8 0 1.389804 -1.520267 -0.717940 10 8 0 -1.424958 -0.167119 1.538966 11 8 0 2.771850 0.074944 0.095645 12 8 0 -2.336122 -0.670852 -0.466188 13 6 0 -2.115821 -2.083994 -0.171511 14 1 0 -1.047865 -2.299473 -0.317480 15 1 0 -2.425711 -2.313179 0.852820 16 1 0 -2.742060 -2.583658 -0.916045 17 6 0 3.658720 -0.988931 0.548695 18 1 0 4.580111 -0.449131 0.787273 19 1 0 3.215227 -1.458721 1.432340 20 1 0 3.807017 -1.725362 -0.248860 21 1 0 -1.011348 3.437571 -0.436650 22 1 0 0.952942 2.047237 0.860532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340039 0.000000 3 C 2.415053 2.989765 0.000000 4 C 1.478044 2.413373 1.338271 0.000000 5 H 2.153059 1.089048 4.016104 3.443828 0.000000 6 H 2.649420 2.980456 1.100749 2.133143 3.847947 7 C 3.776485 4.200104 1.471834 2.497946 5.252797 8 C 2.450271 1.492202 2.930960 2.769249 2.196374 9 O 4.594464 4.720439 2.373327 3.502042 5.703522 10 O 3.101231 2.423561 3.287581 3.037042 3.152744 11 O 4.404113 5.068041 2.386722 2.941218 6.152981 12 O 3.359144 2.360843 3.342008 3.648433 2.765261 13 C 4.611797 3.710264 4.021593 4.563327 4.163633 14 H 4.685717 4.061742 3.528762 4.295843 4.730110 15 H 5.021246 4.036183 4.661720 4.996895 4.429798 16 H 5.326599 4.363315 4.765549 5.403087 4.636065 17 C 5.771035 6.302260 3.713751 4.325852 7.386035 18 H 6.303330 6.991065 4.391086 4.827654 8.079887 19 H 5.901600 6.262650 4.048786 4.531212 7.326473 20 H 6.301171 6.754723 4.029023 4.903277 7.815805 21 H 1.089422 2.146186 3.203933 2.215108 2.563103 22 H 2.205315 3.149398 2.151524 1.093296 4.144611 6 7 8 9 10 6 H 0.000000 7 C 2.140519 0.000000 8 C 2.992921 3.693575 0.000000 9 O 2.629328 1.213107 3.902826 0.000000 10 O 3.669944 3.675028 1.210151 3.853248 0.000000 11 O 3.279067 1.372639 4.683955 2.262006 4.444656 12 O 2.984683 3.966770 1.372774 3.829805 2.259338 13 C 3.755276 4.131950 2.397734 3.592461 2.660344 14 H 3.357689 3.310121 2.768446 2.590320 2.852284 15 H 4.589037 4.699515 2.604444 4.201684 2.465335 16 H 4.282724 4.916230 3.240347 4.271106 3.688021 17 C 4.500449 2.390430 5.680652 2.652294 5.244025 18 H 5.242668 3.238428 6.514035 3.686605 6.058500 19 H 4.872277 2.754271 5.456686 2.821288 4.817771 20 H 4.594207 2.601892 6.065310 2.470834 5.744389 21 H 3.370781 4.607569 3.471438 5.515868 4.131334 22 H 3.128283 2.839281 3.408139 3.925494 3.319345 11 12 13 14 15 11 O 0.000000 12 O 5.192615 0.000000 13 C 5.349926 1.460252 0.000000 14 H 4.516498 2.081857 1.099213 0.000000 15 H 5.769843 2.108328 1.094445 1.807830 0.000000 16 H 6.204425 2.006485 1.093696 1.819158 1.817173 17 C 1.457266 6.088456 5.921417 4.961827 6.234295 18 H 2.005694 7.032397 6.958990 6.026471 7.249863 19 H 2.082178 5.919681 5.602087 4.684303 5.734643 20 H 2.105078 6.236777 5.934190 4.889192 6.356582 21 H 5.089517 4.316832 5.637183 5.738398 6.060881 22 H 2.789878 4.468348 5.248760 4.927964 5.516211 16 17 18 19 20 16 H 0.000000 17 C 6.757115 0.000000 18 H 7.814837 1.094196 0.000000 19 H 6.501513 1.094631 1.816120 0.000000 20 H 6.638691 1.095635 1.816593 1.802151 0.000000 21 H 6.283342 6.509559 6.918731 6.732810 7.064544 22 H 6.185018 4.078823 4.403814 4.211489 4.858909 21 22 21 H 0.000000 22 H 2.733888 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3924139 0.6398575 0.5050578 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.6999078837 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= 0.000256 0.000211 -0.000198 Rot= 1.000000 -0.000024 0.000008 -0.000027 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.214650888224 A.U. after 11 cycles NFock= 10 Conv=0.74D-08 -V/T= 0.9946 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.29D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.17D-03 Max=2.55D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.28D-04 Max=4.18D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.37D-05 Max=8.88D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.96D-05 Max=1.56D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.94D-06 Max=2.64D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.29D-07 Max=4.90D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.38D-07 Max=8.29D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.23D-08 Max=1.97D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.64D-09 Max=2.31D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000141564 -0.000445864 -0.000226148 2 6 -0.000296201 0.000543173 0.000806887 3 6 -0.000422613 -0.001484379 -0.000086257 4 6 -0.000063132 -0.000976289 -0.000590580 5 1 -0.000002776 0.000107157 0.000120608 6 1 -0.000079345 -0.000190596 0.000047570 7 6 0.000520340 -0.000738254 -0.000229444 8 6 -0.000981762 0.000464368 0.000811762 9 8 0.002278620 -0.001200431 -0.000537249 10 8 -0.002043291 0.000088102 0.001171996 11 8 0.000158192 0.000339441 -0.000107724 12 8 -0.000856321 0.001224673 0.000274306 13 6 0.000206472 0.000826652 -0.001060469 14 1 0.000022108 0.000134750 -0.000107521 15 1 0.000034077 -0.000022535 -0.000115057 16 1 0.000043121 0.000094395 -0.000123360 17 6 0.000961306 0.001022899 0.000074764 18 1 0.000039540 0.000147559 0.000002289 19 1 0.000109510 0.000067350 0.000009086 20 1 0.000131805 0.000089280 0.000016476 21 1 0.000060077 -0.000047117 -0.000056066 22 1 0.000038708 -0.000044334 -0.000095870 ------------------------------------------------------------------- Cartesian Forces: Max 0.002278620 RMS 0.000636041 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000001 at pt 15 Maximum DWI gradient std dev = 0.002626323 at pt 71 Point Number: 58 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17345 NET REACTION COORDINATE UP TO THIS POINT = 10.06011 # 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 -0.968895 2.380875 -0.167060 2 6 0 -2.055870 1.623140 0.032428 3 6 0 0.670134 0.731687 -0.825154 4 6 0 0.355139 1.743581 -0.008036 5 1 0 -3.081101 1.972252 -0.081699 6 1 0 0.081780 0.514009 -1.729632 7 6 0 1.619709 -0.349809 -0.516549 8 6 0 -1.898709 0.212668 0.493195 9 8 0 1.398754 -1.525103 -0.720110 10 8 0 -1.433121 -0.166794 1.543638 11 8 0 2.772393 0.076331 0.095230 12 8 0 -2.339341 -0.666020 -0.465207 13 6 0 -2.114843 -2.079687 -0.177018 14 1 0 -1.046313 -2.291405 -0.324187 15 1 0 -2.423904 -2.314622 0.846263 16 1 0 -2.739650 -2.577915 -0.923748 17 6 0 3.663777 -0.983460 0.549041 18 1 0 4.582825 -0.439582 0.787404 19 1 0 3.222141 -1.454512 1.432938 20 1 0 3.815351 -1.719802 -0.247991 21 1 0 -1.007490 3.434925 -0.440070 22 1 0 0.955667 2.044658 0.854688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339952 0.000000 3 C 2.416470 2.993532 0.000000 4 C 1.478005 2.414354 1.338221 0.000000 5 H 2.153062 1.089038 4.020385 3.444628 0.000000 6 H 2.651554 2.984053 1.100738 2.133182 3.853047 7 C 3.778842 4.207586 1.471924 2.498000 5.261053 8 C 2.449819 1.492125 2.933664 2.770336 2.196517 9 O 4.600901 4.734149 2.373820 3.504351 5.719105 10 O 3.103645 2.423930 3.292739 3.042220 3.151678 11 O 4.401926 5.070373 2.386648 2.938283 6.155422 12 O 3.354189 2.359714 3.337677 3.643543 2.767267 13 C 4.605421 3.709214 4.009988 4.554859 4.166647 14 H 4.675562 4.058329 3.512299 4.283122 4.730532 15 H 5.019120 4.037790 4.652602 4.992186 4.435123 16 H 5.319563 4.362418 4.752874 5.393661 4.640006 17 C 5.770026 6.306792 3.713764 4.323677 7.391039 18 H 6.299807 6.992644 4.391054 4.824132 8.081339 19 H 5.902116 6.268235 4.048603 4.530332 7.332646 20 H 6.301676 6.762036 4.029306 4.901599 7.824320 21 H 1.089517 2.145908 3.204717 2.214510 2.562753 22 H 2.204756 3.150102 2.151114 1.093423 4.144582 6 7 8 9 10 6 H 0.000000 7 C 2.140789 0.000000 8 C 2.992340 3.703408 0.000000 9 O 2.628980 1.213085 3.919849 0.000000 10 O 3.670520 3.687498 1.210040 3.871573 0.000000 11 O 3.280409 1.372789 4.690007 2.261914 4.454587 12 O 2.975410 3.971989 1.372874 3.844002 2.259629 13 C 3.736712 4.129726 2.398080 3.598315 2.661684 14 H 3.334399 3.303706 2.768587 2.592745 2.855234 15 H 4.573275 4.697718 2.605318 4.205898 2.465999 16 H 4.262618 4.912665 3.240719 4.275075 3.688972 17 C 4.501719 2.390652 5.689912 2.652254 5.256857 18 H 5.244446 3.238582 6.520910 3.686362 6.069424 19 H 4.872248 2.754753 5.466783 2.822294 4.831350 20 H 4.596165 2.601894 6.077359 2.469970 5.759187 21 H 3.373608 4.607845 3.471051 5.519992 4.133841 22 H 3.128142 2.838083 3.410913 3.926768 3.327384 11 12 13 14 15 11 O 0.000000 12 O 5.195671 0.000000 13 C 5.348608 1.460104 0.000000 14 H 4.512715 2.081749 1.099199 0.000000 15 H 5.769073 2.108316 1.094449 1.807830 0.000000 16 H 6.202093 2.006452 1.093719 1.819052 1.817129 17 C 1.457281 6.096466 5.926325 4.965702 6.238605 18 H 2.005725 7.038230 6.962673 6.029268 7.253515 19 H 2.082118 5.929145 5.609475 4.691224 5.741237 20 H 2.105150 6.248030 5.941529 4.895745 6.362351 21 H 5.084705 4.311869 5.630841 5.727634 6.059553 22 H 2.784166 4.466204 5.244299 4.919259 5.515877 16 17 18 19 20 16 H 0.000000 17 C 6.761307 0.000000 18 H 7.817873 1.094198 0.000000 19 H 6.508376 1.094626 1.816111 0.000000 20 H 6.645378 1.095643 1.816596 1.802165 0.000000 21 H 6.276031 6.505476 6.911593 6.730865 7.061722 22 H 6.179513 4.073915 4.396845 4.208975 4.854365 21 22 21 H 0.000000 22 H 2.731891 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3941782 0.6379163 0.5044003 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.5923356869 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= 0.000252 0.000219 -0.000192 Rot= 1.000000 -0.000021 0.000005 -0.000027 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.214900043673 A.U. after 11 cycles NFock= 10 Conv=0.79D-08 -V/T= 0.9946 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.30D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.17D-03 Max=2.56D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.28D-04 Max=4.17D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.36D-05 Max=8.83D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.95D-05 Max=1.55D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.92D-06 Max=2.62D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.25D-07 Max=4.87D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.38D-07 Max=8.32D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.22D-08 Max=1.97D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.62D-09 Max=2.28D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000165639 -0.000426986 -0.000195150 2 6 -0.000250003 0.000521800 0.000769663 3 6 -0.000433591 -0.001459929 -0.000059482 4 6 -0.000033704 -0.000940549 -0.000566367 5 1 0.000001023 0.000103565 0.000114790 6 1 -0.000082009 -0.000187861 0.000052390 7 6 0.000486208 -0.000731566 -0.000224294 8 6 -0.000934949 0.000443871 0.000773253 9 8 0.002212713 -0.001174293 -0.000539836 10 8 -0.002049020 0.000079411 0.001152324 11 8 0.000109077 0.000339458 -0.000104199 12 8 -0.000751479 0.001178312 0.000226229 13 6 0.000160869 0.000797292 -0.001001857 14 1 0.000017373 0.000123839 -0.000101388 15 1 0.000028618 -0.000017247 -0.000108246 16 1 0.000035358 0.000092159 -0.000115609 17 6 0.000938996 0.001036048 0.000053362 18 1 0.000036867 0.000148990 -0.000000601 19 1 0.000109577 0.000067747 0.000007509 20 1 0.000129479 0.000091409 0.000014089 21 1 0.000060007 -0.000044645 -0.000049825 22 1 0.000042953 -0.000040825 -0.000096753 ------------------------------------------------------------------- Cartesian Forces: Max 0.002212713 RMS 0.000618859 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 = 0.000000001 at pt 15 Maximum DWI gradient std dev = 0.002659941 at pt 71 Point Number: 59 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17345 NET REACTION COORDINATE UP TO THIS POINT = 10.23356 # 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 -0.967837 2.378645 -0.168067 2 6 0 -2.057197 1.625868 0.036560 3 6 0 0.667736 0.723770 -0.825409 4 6 0 0.355031 1.738546 -0.011061 5 1 0 -3.081398 1.978977 -0.074418 6 1 0 0.076006 0.501729 -1.726609 7 6 0 1.622297 -0.353708 -0.517746 8 6 0 -1.903715 0.215063 0.497304 9 8 0 1.407690 -1.529967 -0.722349 10 8 0 -1.441528 -0.166495 1.548362 11 8 0 2.772761 0.077756 0.094818 12 8 0 -2.342229 -0.661245 -0.464392 13 6 0 -2.114079 -2.075418 -0.182361 14 1 0 -1.045070 -2.283788 -0.330673 15 1 0 -2.422373 -2.315754 0.839903 16 1 0 -2.737652 -2.572138 -0.931158 17 6 0 3.668853 -0.977780 0.549281 18 1 0 4.585469 -0.429685 0.787361 19 1 0 3.229239 -1.450180 1.433461 20 1 0 3.823764 -1.713975 -0.247255 21 1 0 -1.003538 3.432346 -0.443191 22 1 0 0.958752 2.042254 0.848660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339869 0.000000 3 C 2.417810 2.997003 0.000000 4 C 1.477957 2.415327 1.338176 0.000000 5 H 2.153054 1.089031 4.024368 3.445412 0.000000 6 H 2.653578 2.987141 1.100731 2.133231 3.857616 7 C 3.781114 4.214814 1.472006 2.498043 5.269033 8 C 2.449423 1.492050 2.936105 2.771528 2.196633 9 O 4.607343 4.747703 2.374339 3.506736 5.734494 10 O 3.106163 2.424286 3.297931 3.047721 3.150499 11 O 4.399463 5.072331 2.386479 2.935107 6.157472 12 O 3.349282 2.358619 3.332940 3.638642 2.769336 13 C 4.599211 3.708191 3.998432 4.546665 4.169589 14 H 4.665906 4.055203 3.496265 4.271018 4.731117 15 H 5.016877 4.039196 4.643354 4.987530 4.440159 16 H 5.312702 4.361508 4.740343 5.384539 4.643793 17 C 5.768801 6.311063 3.713724 4.321322 7.395762 18 H 6.295933 6.993855 4.390913 4.820302 8.082398 19 H 5.902562 6.273740 4.048438 4.529425 7.338730 20 H 6.302003 6.769106 4.029562 4.899775 7.832562 21 H 1.089612 2.145628 3.205562 2.213911 2.562377 22 H 2.204232 3.151005 2.150720 1.093544 4.144742 6 7 8 9 10 6 H 0.000000 7 C 2.141060 0.000000 8 C 2.991198 3.713030 0.000000 9 O 2.628632 1.213056 3.936761 0.000000 10 O 3.670813 3.700118 1.209928 3.890145 0.000000 11 O 3.281743 1.372939 4.695772 2.261848 4.464603 12 O 2.965394 3.976795 1.372978 3.857864 2.259916 13 C 3.717911 4.127624 2.398437 3.604437 2.663027 14 H 3.311276 3.297734 2.768948 2.595705 2.858475 15 H 4.557092 4.695976 2.606034 4.210401 2.466431 16 H 4.242413 4.909328 3.241056 4.279437 3.689861 17 C 4.503018 2.390900 5.699043 2.652322 5.269946 18 H 5.246221 3.238744 6.527584 3.686208 6.080550 19 H 4.872255 2.755308 5.476919 2.823460 4.845318 20 H 4.598208 2.601912 6.089299 2.469207 5.774273 21 H 3.376550 4.608120 3.470700 5.524174 4.136396 22 H 3.128013 2.836897 3.414059 3.928152 3.336091 11 12 13 14 15 11 O 0.000000 12 O 5.198266 0.000000 13 C 5.347354 1.459958 0.000000 14 H 4.509297 2.081622 1.099180 0.000000 15 H 5.768315 2.108319 1.094454 1.807826 0.000000 16 H 6.199937 2.006425 1.093741 1.818945 1.817083 17 C 1.457283 6.104166 5.931477 4.970014 6.243210 18 H 2.005747 7.043686 6.966545 6.032468 7.257401 19 H 2.082048 5.938478 5.617193 4.698594 5.748239 20 H 2.105212 6.258982 5.949187 4.902773 6.368538 21 H 5.079681 4.306974 5.624659 5.717391 6.058058 22 H 2.778157 4.464246 5.240278 4.911289 5.515824 16 17 18 19 20 16 H 0.000000 17 C 6.765869 0.000000 18 H 7.821222 1.094201 0.000000 19 H 6.515674 1.094622 1.816099 0.000000 20 H 6.652544 1.095650 1.816598 1.802181 0.000000 21 H 6.268898 6.501188 6.904096 6.728839 7.058742 22 H 6.174445 4.068769 4.389455 4.206447 4.849595 21 22 21 H 0.000000 22 H 2.729801 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3958865 0.6360168 0.5037533 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.4867250462 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= 0.000247 0.000226 -0.000185 Rot= 1.000000 -0.000018 0.000003 -0.000026 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.215142521746 A.U. after 11 cycles NFock= 10 Conv=0.77D-08 -V/T= 0.9946 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.31D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.18D-03 Max=2.56D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.28D-04 Max=4.15D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.36D-05 Max=8.78D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.94D-05 Max=1.53D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.90D-06 Max=2.60D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.21D-07 Max=4.85D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.37D-07 Max=8.34D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.20D-08 Max=1.98D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.60D-09 Max=2.25D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000186571 -0.000408830 -0.000167018 2 6 -0.000208497 0.000501786 0.000735344 3 6 -0.000443671 -0.001436226 -0.000032896 4 6 -0.000007414 -0.000906007 -0.000544321 5 1 0.000004396 0.000100156 0.000109499 6 1 -0.000084404 -0.000185317 0.000057221 7 6 0.000455232 -0.000723950 -0.000218597 8 6 -0.000891267 0.000424743 0.000736971 9 8 0.002152046 -0.001147423 -0.000541953 10 8 -0.002053139 0.000071412 0.001131667 11 8 0.000065730 0.000338384 -0.000100724 12 8 -0.000652358 0.001135200 0.000180861 13 6 0.000117991 0.000768643 -0.000945699 14 1 0.000012970 0.000113473 -0.000095481 15 1 0.000023322 -0.000012322 -0.000101678 16 1 0.000028143 0.000089880 -0.000108245 17 6 0.000917006 0.001045164 0.000032612 18 1 0.000034367 0.000149813 -0.000003345 19 1 0.000109464 0.000067942 0.000005932 20 1 0.000127017 0.000093149 0.000011736 21 1 0.000059789 -0.000042281 -0.000044102 22 1 0.000046706 -0.000037388 -0.000097783 ------------------------------------------------------------------- Cartesian Forces: Max 0.002152046 RMS 0.000603010 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 = 0.000000001 at pt 23 Maximum DWI gradient std dev = 0.002722368 at pt 71 Point Number: 60 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17345 NET REACTION COORDINATE UP TO THIS POINT = 10.40701 # 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 -0.966648 2.376453 -0.168951 2 6 0 -2.058333 1.628565 0.040614 3 6 0 0.665223 0.715775 -0.825523 4 6 0 0.355057 1.733573 -0.014046 5 1 0 -3.081478 1.985659 -0.067284 6 1 0 0.069900 0.489275 -1.723235 7 6 0 1.624788 -0.357660 -0.518939 8 6 0 -1.908617 0.217419 0.501318 9 8 0 1.416614 -1.534847 -0.724656 10 8 0 -1.450165 -0.166223 1.553125 11 8 0 2.772967 0.079214 0.094410 12 8 0 -2.344788 -0.656526 -0.463741 13 6 0 -2.113528 -2.071194 -0.187534 14 1 0 -1.044126 -2.276628 -0.336929 15 1 0 -2.421127 -2.316579 0.833748 16 1 0 -2.736057 -2.566341 -0.938272 17 6 0 3.673939 -0.971912 0.549412 18 1 0 4.588045 -0.419480 0.787142 19 1 0 3.236504 -1.445738 1.433904 20 1 0 3.832231 -1.707900 -0.246659 21 1 0 -0.999504 3.429835 -0.446023 22 1 0 0.962180 2.040036 0.842443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339788 0.000000 3 C 2.419079 3.000190 0.000000 4 C 1.477902 2.416292 1.338138 0.000000 5 H 2.153036 1.089029 4.028064 3.446180 0.000000 6 H 2.655498 2.989736 1.100726 2.133288 3.861673 7 C 3.783307 4.221797 1.472081 2.498078 5.276749 8 C 2.449081 1.491978 2.938284 2.772822 2.196722 9 O 4.613786 4.761100 2.374881 3.509194 5.749690 10 O 3.108784 2.424629 3.303143 3.053535 3.149207 11 O 4.396747 5.073938 2.386225 2.931716 6.159156 12 O 3.344419 2.357557 3.327801 3.633726 2.771468 13 C 4.593174 3.707198 3.986939 4.538752 4.172462 14 H 4.656757 4.052368 3.480671 4.259540 4.731871 15 H 5.014526 4.040402 4.633995 4.982940 4.444904 16 H 5.306023 4.360592 4.727970 5.375727 4.647434 17 C 5.767377 6.315085 3.713638 4.318809 7.400216 18 H 6.291738 6.994722 4.390675 4.816194 8.083089 19 H 5.902947 6.279164 4.048288 4.528501 7.344723 20 H 6.302160 6.775934 4.029792 4.897815 7.840532 21 H 1.089707 2.145346 3.206471 2.213310 2.561973 22 H 2.203740 3.152101 2.150340 1.093660 4.145086 6 7 8 9 10 6 H 0.000000 7 C 2.141333 0.000000 8 C 2.989492 3.722444 0.000000 9 O 2.628283 1.213023 3.953556 0.000000 10 O 3.670805 3.712874 1.209818 3.908943 0.000000 11 O 3.283071 1.373088 4.701266 2.261804 4.474699 12 O 2.954641 3.981193 1.373086 3.871391 2.260199 13 C 3.698883 4.125655 2.398802 3.610827 2.664369 14 H 3.288330 3.292213 2.769525 2.599195 2.861989 15 H 4.540506 4.694311 2.606592 4.215208 2.466638 16 H 4.222126 4.906228 3.241357 4.284190 3.690684 17 C 4.504341 2.391171 5.708042 2.652482 5.283276 18 H 5.247996 3.238914 6.534060 3.686130 6.091867 19 H 4.872288 2.755928 5.487082 2.824770 4.859654 20 H 4.600326 2.601940 6.101119 2.468529 5.789620 21 H 3.379613 4.608399 3.470383 5.528411 4.139000 22 H 3.127895 2.835729 3.417569 3.929644 3.345453 11 12 13 14 15 11 O 0.000000 12 O 5.200410 0.000000 13 C 5.346175 1.459814 0.000000 14 H 4.506246 2.081474 1.099155 0.000000 15 H 5.767587 2.108336 1.094462 1.807820 0.000000 16 H 6.197962 2.006406 1.093764 1.818839 1.817035 17 C 1.457273 6.111548 5.936858 4.974738 6.248104 18 H 2.005762 7.048764 6.970598 6.036049 7.261518 19 H 2.081968 5.947666 5.625220 4.706381 5.755635 20 H 2.105266 6.269616 5.957141 4.910241 6.375128 21 H 5.074472 4.302145 5.618646 5.707680 6.056410 22 H 2.771881 4.462467 5.236702 4.904057 5.516062 16 17 18 19 20 16 H 0.000000 17 C 6.770779 0.000000 18 H 7.824866 1.094206 0.000000 19 H 6.523377 1.094617 1.816087 0.000000 20 H 6.660154 1.095657 1.816597 1.802197 0.000000 21 H 6.261953 6.496717 6.896276 6.726745 7.055617 22 H 6.169815 4.063414 4.381686 4.203926 4.844622 21 22 21 H 0.000000 22 H 2.727616 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3975392 0.6341583 0.5031157 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.3830428194 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= 0.000242 0.000232 -0.000179 Rot= 1.000000 -0.000015 0.000000 -0.000026 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.215378840897 A.U. after 11 cycles NFock= 10 Conv=0.79D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.55D-02 Max=1.33D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.18D-03 Max=2.57D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.27D-04 Max=4.14D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.35D-05 Max=8.73D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.94D-05 Max=1.51D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.87D-06 Max=2.58D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.17D-07 Max=4.82D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.36D-07 Max=8.35D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.19D-08 Max=1.98D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.58D-09 Max=2.22D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000204709 -0.000391451 -0.000141592 2 6 -0.000171211 0.000483003 0.000703623 3 6 -0.000452768 -0.001413172 -0.000006582 4 6 0.000016085 -0.000872664 -0.000524274 5 1 0.000007390 0.000096921 0.000104669 6 1 -0.000086522 -0.000182930 0.000062043 7 6 0.000427164 -0.000715517 -0.000212426 8 6 -0.000850594 0.000406879 0.000702847 9 8 0.002096050 -0.001119915 -0.000543670 10 8 -0.002055845 0.000064108 0.001110204 11 8 0.000027637 0.000336310 -0.000097227 12 8 -0.000559092 0.001094989 0.000138418 13 6 0.000077833 0.000740750 -0.000892075 14 1 0.000008879 0.000103664 -0.000089799 15 1 0.000018213 -0.000007763 -0.000095388 16 1 0.000021478 0.000087583 -0.000101282 17 6 0.000895453 0.001050684 0.000012500 18 1 0.000032042 0.000150104 -0.000005951 19 1 0.000109202 0.000067951 0.000004360 20 1 0.000124450 0.000094539 0.000009418 21 1 0.000059441 -0.000040032 -0.000038875 22 1 0.000050007 -0.000034041 -0.000098941 ------------------------------------------------------------------- Cartesian Forces: Max 0.002096050 RMS 0.000588371 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 = 0.000000001 at pt 23 Maximum DWI gradient std dev = 0.002815656 at pt 71 Point Number: 61 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17346 NET REACTION COORDINATE UP TO THIS POINT = 10.58047 # 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 -0.965337 2.374303 -0.169717 2 6 0 -2.059291 1.631229 0.044590 3 6 0 0.662601 0.707710 -0.825491 4 6 0 0.355209 1.728671 -0.016992 5 1 0 -3.081357 1.992291 -0.060288 6 1 0 0.063471 0.476653 -1.719501 7 6 0 1.627186 -0.361658 -0.520124 8 6 0 -1.913416 0.219735 0.505234 9 8 0 1.425525 -1.539731 -0.727027 10 8 0 -1.459021 -0.165977 1.557919 11 8 0 2.773024 0.080700 0.094006 12 8 0 -2.347021 -0.651865 -0.463252 13 6 0 -2.113186 -2.067023 -0.192531 14 1 0 -1.043475 -2.269928 -0.342947 15 1 0 -2.420172 -2.317107 0.827806 16 1 0 -2.734853 -2.560539 -0.945089 17 6 0 3.679028 -0.965879 0.549433 18 1 0 4.590552 -0.409009 0.786748 19 1 0 3.243921 -1.441204 1.434263 20 1 0 3.840734 -1.701600 -0.246208 21 1 0 -0.995400 3.427394 -0.448579 22 1 0 0.965934 2.038013 0.836036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339710 0.000000 3 C 2.420281 3.003103 0.000000 4 C 1.477839 2.417250 1.338104 0.000000 5 H 2.153009 1.089029 4.031489 3.446934 0.000000 6 H 2.657321 2.991853 1.100725 2.133353 3.865241 7 C 3.785425 4.228547 1.472148 2.498107 5.284212 8 C 2.448791 1.491907 2.940206 2.774214 2.196784 9 O 4.620225 4.774340 2.375445 3.511720 5.764695 10 O 3.111507 2.424961 3.308361 3.059651 3.147807 11 O 4.393804 5.075219 2.385897 2.928132 6.160500 12 O 3.339597 2.356525 3.322271 3.628794 2.773661 13 C 4.587315 3.706238 3.975521 4.531123 4.175269 14 H 4.648118 4.049827 3.465526 4.248689 4.732798 15 H 5.012078 4.041413 4.624542 4.978427 4.449358 16 H 5.299534 4.359675 4.715766 5.367231 4.650935 17 C 5.765772 6.318871 3.713509 4.316156 7.404413 18 H 6.287254 6.995268 4.390350 4.811840 8.083434 19 H 5.903279 6.284512 4.048151 4.527571 7.350627 20 H 6.302156 6.782522 4.029997 4.895731 7.848232 21 H 1.089802 2.145062 3.207447 2.212708 2.561544 22 H 2.203279 3.153386 2.149974 1.093770 4.145606 6 7 8 9 10 6 H 0.000000 7 C 2.141605 0.000000 8 C 2.987229 3.731653 0.000000 9 O 2.627927 1.212985 3.970228 0.000000 10 O 3.670482 3.725752 1.209708 3.927949 0.000000 11 O 3.284397 1.373238 4.706501 2.261779 4.484874 12 O 2.943160 3.985194 1.373196 3.884583 2.260478 13 C 3.679642 4.123829 2.399176 3.617485 2.665705 14 H 3.265569 3.287144 2.770313 2.603203 2.865760 15 H 4.523533 4.692739 2.606995 4.220332 2.466624 16 H 4.201770 4.903372 3.241623 4.289329 3.691439 17 C 4.505686 2.391462 5.716910 2.652722 5.296833 18 H 5.249775 3.239089 6.540349 3.686115 6.103368 19 H 4.872336 2.756607 5.497266 2.826207 4.874337 20 H 4.602509 2.601975 6.112809 2.467919 5.805206 21 H 3.382798 4.608686 3.470100 5.532698 4.141654 22 H 3.127787 2.834580 3.421435 3.931239 3.355457 11 12 13 14 15 11 O 0.000000 12 O 5.202119 0.000000 13 C 5.345078 1.459671 0.000000 14 H 4.503559 2.081306 1.099126 0.000000 15 H 5.766907 2.108367 1.094473 1.807812 0.000000 16 H 6.196174 2.006394 1.093787 1.818733 1.816987 17 C 1.457252 6.118611 5.942455 4.979851 6.253283 18 H 2.005770 7.053467 6.974819 6.039991 7.265863 19 H 2.081879 5.956698 5.633533 4.714554 5.763414 20 H 2.105313 6.279917 5.965365 4.918114 6.382107 21 H 5.069101 4.297377 5.612809 5.698505 6.054620 22 H 2.765368 4.460859 5.233569 4.897559 5.516597 16 17 18 19 20 16 H 0.000000 17 C 6.776017 0.000000 18 H 7.828787 1.094211 0.000000 19 H 6.531459 1.094612 1.816072 0.000000 20 H 6.668175 1.095664 1.816595 1.802214 0.000000 21 H 6.255203 6.492084 6.888170 6.724596 7.052357 22 H 6.165623 4.057880 4.373580 4.201434 4.839467 21 22 21 H 0.000000 22 H 2.725334 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3991371 0.6323400 0.5024864 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.2812440194 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= 0.000236 0.000237 -0.000172 Rot= 1.000000 -0.000013 -0.000003 -0.000026 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.215609471744 A.U. after 11 cycles NFock= 10 Conv=0.80D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.55D-02 Max=1.34D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.18D-03 Max=2.58D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.27D-04 Max=4.13D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.35D-05 Max=8.68D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.93D-05 Max=1.50D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.85D-06 Max=2.56D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.13D-07 Max=4.80D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.35D-07 Max=8.36D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.18D-08 Max=1.98D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.56D-09 Max=2.19D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000220362 -0.000374885 -0.000118715 2 6 -0.000137717 0.000465336 0.000674227 3 6 -0.000460807 -0.001390674 0.000019379 4 6 0.000037095 -0.000840534 -0.000506061 5 1 0.000010045 0.000093849 0.000100247 6 1 -0.000088355 -0.000180664 0.000066836 7 6 0.000401760 -0.000706379 -0.000205858 8 6 -0.000812798 0.000390181 0.000670799 9 8 0.002044194 -0.001091868 -0.000545042 10 8 -0.002057304 0.000057496 0.001088085 11 8 -0.000005687 0.000333335 -0.000093645 12 8 -0.000471716 0.001057365 0.000099037 13 6 0.000040359 0.000713654 -0.000841025 14 1 0.000005076 0.000094417 -0.000084341 15 1 0.000013307 -0.000003568 -0.000089401 16 1 0.000015353 0.000085294 -0.000094722 17 6 0.000874444 0.001053013 -0.000006983 18 1 0.000029891 0.000149931 -0.000008424 19 1 0.000108822 0.000067794 0.000002798 20 1 0.000121807 0.000095613 0.000007135 21 1 0.000058983 -0.000037904 -0.000034116 22 1 0.000052886 -0.000030802 -0.000100207 ------------------------------------------------------------------- Cartesian Forces: Max 0.002057304 RMS 0.000574821 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 = 0.000000001 at pt 12 Maximum DWI gradient std dev = 0.002939686 at pt 71 Point Number: 62 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17346 NET REACTION COORDINATE UP TO THIS POINT = 10.75393 # 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 -0.963916 2.372196 -0.170374 2 6 0 -2.060080 1.633859 0.048492 3 6 0 0.659876 0.699583 -0.825309 4 6 0 0.355479 1.723843 -0.019903 5 1 0 -3.081047 1.998871 -0.053425 6 1 0 0.056737 0.463871 -1.715402 7 6 0 1.629498 -0.365690 -0.521297 8 6 0 -1.918115 0.222013 0.509054 9 8 0 1.434423 -1.544607 -0.729460 10 8 0 -1.468086 -0.165754 1.562732 11 8 0 2.772944 0.082207 0.093610 12 8 0 -2.348933 -0.647261 -0.462920 13 6 0 -2.113048 -2.062909 -0.197350 14 1 0 -1.043105 -2.263686 -0.348719 15 1 0 -2.419510 -2.317347 0.822081 16 1 0 -2.734027 -2.554742 -0.951610 17 6 0 3.684114 -0.959701 0.549341 18 1 0 4.592992 -0.398309 0.786180 19 1 0 3.251476 -1.436591 1.434533 20 1 0 3.849253 -1.695095 -0.245907 21 1 0 -0.991238 3.425025 -0.450873 22 1 0 0.969994 2.036191 0.829435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339633 0.000000 3 C 2.421420 3.005755 0.000000 4 C 1.477771 2.418202 1.338075 0.000000 5 H 2.152972 1.089033 4.034657 3.447676 0.000000 6 H 2.659050 2.993511 1.100729 2.133423 3.868343 7 C 3.787474 4.235073 1.472208 2.498133 5.291435 8 C 2.448551 1.491838 2.941876 2.775701 2.196820 9 O 4.626657 4.787422 2.376026 3.514308 5.779509 10 O 3.114327 2.425281 3.313574 3.066056 3.146301 11 O 4.390656 5.076198 2.385502 2.924379 6.161528 12 O 3.334813 2.355524 3.316361 3.623844 2.775914 13 C 4.581636 3.705313 3.964190 4.523782 4.178014 14 H 4.639987 4.047576 3.450833 4.238460 4.733899 15 H 5.009544 4.042235 4.615017 4.974005 4.453525 16 H 5.293235 4.358760 4.703739 5.359050 4.654305 17 C 5.764001 6.322434 3.713341 4.313382 7.408365 18 H 6.282509 6.995517 4.389950 4.807267 8.083457 19 H 5.903568 6.289785 4.048026 4.526646 7.356443 20 H 6.301996 6.788875 4.030175 4.893534 7.855666 21 H 1.089897 2.144776 3.208491 2.212104 2.561089 22 H 2.202845 3.154852 2.149621 1.093876 4.146295 6 7 8 9 10 6 H 0.000000 7 C 2.141876 0.000000 8 C 2.984416 3.740665 0.000000 9 O 2.627563 1.212943 3.986775 0.000000 10 O 3.669833 3.738740 1.209598 3.947143 0.000000 11 O 3.285723 1.373387 4.711494 2.261770 4.495124 12 O 2.930968 3.988809 1.373308 3.897442 2.260754 13 C 3.660200 4.122152 2.399558 3.624407 2.667033 14 H 3.242999 3.282526 2.771302 2.607716 2.869768 15 H 4.506195 4.691279 2.607247 4.225779 2.466399 16 H 4.181359 4.900761 3.241855 4.294846 3.692125 17 C 4.507048 2.391770 5.725648 2.653028 5.310601 18 H 5.251560 3.239269 6.546458 3.686153 6.115046 19 H 4.872392 2.757338 5.507463 2.827757 4.889348 20 H 4.604750 2.602013 6.124361 2.467361 5.821009 21 H 3.386107 4.608985 3.469848 5.537029 4.144356 22 H 3.127687 2.833453 3.425647 3.932933 3.366084 11 12 13 14 15 11 O 0.000000 12 O 5.203410 0.000000 13 C 5.344071 1.459530 0.000000 14 H 4.501233 2.081119 1.099091 0.000000 15 H 5.766291 2.108411 1.094486 1.807801 0.000000 16 H 6.194571 2.006389 1.093811 1.818628 1.816936 17 C 1.457221 6.125353 5.948252 4.985328 6.258740 18 H 2.005773 7.057801 6.979198 6.044271 7.270433 19 H 2.081782 5.965563 5.642112 4.723081 5.771560 20 H 2.105354 6.289877 5.973832 4.926361 6.389459 21 H 5.063592 4.292668 5.607152 5.689865 6.052703 22 H 2.758645 4.459414 5.230876 4.891785 5.517435 16 17 18 19 20 16 H 0.000000 17 C 6.781559 0.000000 18 H 7.832964 1.094218 0.000000 19 H 6.539891 1.094608 1.816056 0.000000 20 H 6.676569 1.095671 1.816592 1.802232 0.000000 21 H 6.248653 6.487309 6.879812 6.722402 7.048971 22 H 6.161863 4.052193 4.365178 4.198990 4.834148 21 22 21 H 0.000000 22 H 2.722955 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4006816 0.6305606 0.5018641 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.1812727963 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= 0.000229 0.000241 -0.000165 Rot= 1.000000 -0.000010 -0.000006 -0.000025 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.215834838721 A.U. after 11 cycles NFock= 10 Conv=0.81D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.55D-02 Max=1.35D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.18D-03 Max=2.59D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.27D-04 Max=4.12D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.34D-05 Max=8.63D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.92D-05 Max=1.48D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.83D-06 Max=2.54D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.09D-07 Max=4.78D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.35D-07 Max=8.37D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.17D-08 Max=1.98D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.54D-09 Max=2.16D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000233808 -0.000359162 -0.000098218 2 6 -0.000107640 0.000448687 0.000646910 3 6 -0.000467723 -0.001368645 0.000044899 4 6 0.000055874 -0.000809634 -0.000489513 5 1 0.000012398 0.000090932 0.000096180 6 1 -0.000089895 -0.000178487 0.000071575 7 6 0.000378792 -0.000696637 -0.000198966 8 6 -0.000777739 0.000374557 0.000640738 9 8 0.001995989 -0.001063382 -0.000546113 10 8 -0.002057651 0.000051574 0.001065447 11 8 -0.000034689 0.000329544 -0.000089931 12 8 -0.000390177 0.001022037 0.000062786 13 6 0.000005496 0.000687396 -0.000792548 14 1 0.000001543 0.000085729 -0.000079103 15 1 0.000008613 0.000000272 -0.000083734 16 1 0.000009754 0.000083032 -0.000088568 17 6 0.000854067 0.001052529 -0.000025850 18 1 0.000027910 0.000149357 -0.000010772 19 1 0.000108350 0.000067485 0.000001251 20 1 0.000119117 0.000096404 0.000004886 21 1 0.000058432 -0.000035900 -0.000029799 22 1 0.000055371 -0.000027689 -0.000101556 ------------------------------------------------------------------- Cartesian Forces: Max 0.002057651 RMS 0.000562247 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 = 0.000000002 at pt 12 Maximum DWI gradient std dev = 0.003092388 at pt 71 Point Number: 63 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17346 NET REACTION COORDINATE UP TO THIS POINT = 10.92738 # 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 -0.962394 2.370131 -0.170929 2 6 0 -2.060711 1.636456 0.052320 3 6 0 0.657056 0.691404 -0.824973 4 6 0 0.355858 1.719096 -0.022780 5 1 0 -3.080559 2.005396 -0.046688 6 1 0 0.049712 0.450936 -1.710934 7 6 0 1.631729 -0.369749 -0.522453 8 6 0 -1.922717 0.224254 0.512776 9 8 0 1.443309 -1.549465 -0.731951 10 8 0 -1.477348 -0.165554 1.567556 11 8 0 2.772740 0.083731 0.093222 12 8 0 -2.350533 -0.642715 -0.462739 13 6 0 -2.113108 -2.058859 -0.201990 14 1 0 -1.043005 -2.257894 -0.354242 15 1 0 -2.419144 -2.317314 0.816575 16 1 0 -2.733561 -2.548962 -0.957841 17 6 0 3.689194 -0.953397 0.549135 18 1 0 4.595368 -0.387414 0.785437 19 1 0 3.259157 -1.431914 1.434711 20 1 0 3.857771 -1.688403 -0.245760 21 1 0 -0.987029 3.422727 -0.452920 22 1 0 0.974343 2.034575 0.822640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339559 0.000000 3 C 2.422502 3.008160 0.000000 4 C 1.477696 2.419148 1.338051 0.000000 5 H 2.152926 1.089041 4.037582 3.448407 0.000000 6 H 2.660693 2.994731 1.100736 2.133499 3.871003 7 C 3.789458 4.241384 1.472261 2.498158 5.298427 8 C 2.448359 1.491770 2.943303 2.777279 2.196831 9 O 4.633075 4.800347 2.376623 3.516953 5.794135 10 O 3.117244 2.425591 3.318772 3.072738 3.144693 11 O 4.387326 5.076896 2.385050 2.920477 6.162263 12 O 3.330064 2.354550 3.310087 3.618877 2.778225 13 C 4.576140 3.704426 3.952956 4.516730 4.180699 14 H 4.632356 4.045613 3.436591 4.228846 4.735173 15 H 5.006938 4.042877 4.605439 4.969684 4.457411 16 H 5.287129 4.357852 4.691898 5.351183 4.657551 17 C 5.762083 6.325786 3.713139 4.310502 7.412086 18 H 6.277533 6.995492 4.389484 4.802504 8.083183 19 H 5.903823 6.294990 4.047911 4.525736 7.362177 20 H 6.301690 6.794996 4.030328 4.891233 7.862837 21 H 1.089993 2.144487 3.209605 2.211499 2.560610 22 H 2.202437 3.156493 2.149280 1.093977 4.147146 6 7 8 9 10 6 H 0.000000 7 C 2.142146 0.000000 8 C 2.981065 3.749484 0.000000 9 O 2.627189 1.212898 4.003193 0.000000 10 O 3.668851 3.751825 1.209490 3.966507 0.000000 11 O 3.287050 1.373537 4.716258 2.261775 4.505447 12 O 2.918088 3.992053 1.373423 3.909975 2.261024 13 C 3.640573 4.120630 2.399946 3.631589 2.668349 14 H 3.220622 3.278352 2.772485 2.612718 2.873995 15 H 4.488514 4.689944 2.607355 4.231556 2.465973 16 H 4.160906 4.898396 3.242052 4.300727 3.692740 17 C 4.508424 2.392092 5.734259 2.653390 5.324569 18 H 5.253351 3.239451 6.552398 3.686232 6.126893 19 H 4.872448 2.758116 5.517670 2.829408 4.904670 20 H 4.607040 2.602051 6.135770 2.466843 5.837009 21 H 3.389540 4.609296 3.469628 5.541398 4.147108 22 H 3.127596 2.832349 3.430195 3.934720 3.377315 11 12 13 14 15 11 O 0.000000 12 O 5.204300 0.000000 13 C 5.343159 1.459391 0.000000 14 H 4.499261 2.080914 1.099052 0.000000 15 H 5.765754 2.108466 1.094501 1.807789 0.000000 16 H 6.193153 2.006392 1.093834 1.818524 1.816885 17 C 1.457182 6.131778 5.954237 4.991143 6.264470 18 H 2.005771 7.061775 6.983724 6.048870 7.275223 19 H 2.081677 5.974259 5.650936 4.731934 5.780063 20 H 2.105389 6.299490 5.982520 4.934947 6.397167 21 H 5.057967 4.288014 5.601679 5.681755 6.050673 22 H 2.751740 4.458125 5.228616 4.886721 5.518580 16 17 18 19 20 16 H 0.000000 17 C 6.787384 0.000000 18 H 7.837379 1.094225 0.000000 19 H 6.548646 1.094603 1.816039 0.000000 20 H 6.685303 1.095677 1.816587 1.802251 0.000000 21 H 6.242306 6.482410 6.871235 6.720178 7.045471 22 H 6.158528 4.046380 4.356516 4.196611 4.828685 21 22 21 H 0.000000 22 H 2.720478 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4021742 0.6288189 0.5012478 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.0830636503 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= 0.000223 0.000244 -0.000159 Rot= 1.000000 -0.000007 -0.000008 -0.000025 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.216055322026 A.U. after 11 cycles NFock= 10 Conv=0.85D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.55D-02 Max=1.36D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.18D-03 Max=2.60D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.26D-04 Max=4.11D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.34D-05 Max=8.58D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.92D-05 Max=1.46D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.81D-06 Max=2.53D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.05D-07 Max=4.75D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.34D-07 Max=8.36D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.16D-08 Max=1.97D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.52D-09 Max=2.13D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000245288 -0.000344302 -0.000079936 2 6 -0.000080643 0.000432961 0.000621452 3 6 -0.000473466 -0.001347002 0.000069891 4 6 0.000072647 -0.000779984 -0.000474464 5 1 0.000014482 0.000088159 0.000092425 6 1 -0.000091137 -0.000176366 0.000076233 7 6 0.000358052 -0.000686383 -0.000191816 8 6 -0.000745268 0.000359925 0.000612563 9 8 0.001950990 -0.001034550 -0.000546919 10 8 -0.002057001 0.000046335 0.001042413 11 8 -0.000059780 0.000325019 -0.000086051 12 8 -0.000314355 0.000988747 0.000029676 13 6 -0.000026852 0.000662005 -0.000746609 14 1 -0.000001743 0.000077588 -0.000074077 15 1 0.000004136 0.000003772 -0.000078396 16 1 0.000004661 0.000080815 -0.000082811 17 6 0.000834394 0.001049576 -0.000044108 18 1 0.000026094 0.000148441 -0.000013001 19 1 0.000107811 0.000067040 -0.000000279 20 1 0.000116401 0.000096944 0.000002674 21 1 0.000057803 -0.000034020 -0.000025896 22 1 0.000057486 -0.000024720 -0.000102962 ------------------------------------------------------------------- Cartesian Forces: Max 0.002057001 RMS 0.000550540 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 = 0.000000002 at pt 12 Maximum DWI gradient std dev = 0.003277876 at pt 25 Point Number: 64 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17346 NET REACTION COORDINATE UP TO THIS POINT = 11.10084 # 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 -0.960780 2.368109 -0.171390 2 6 0 -2.061195 1.639019 0.056077 3 6 0 0.654147 0.683180 -0.824479 4 6 0 0.356340 1.714431 -0.025628 5 1 0 -3.079908 2.011863 -0.040072 6 1 0 0.042416 0.437857 -1.706096 7 6 0 1.633887 -0.373827 -0.523587 8 6 0 -1.927227 0.226457 0.516402 9 8 0 1.452180 -1.554294 -0.734499 10 8 0 -1.486797 -0.165375 1.572382 11 8 0 2.772423 0.085267 0.092843 12 8 0 -2.351830 -0.638227 -0.462701 13 6 0 -2.113361 -2.054875 -0.206451 14 1 0 -1.043165 -2.252546 -0.359512 15 1 0 -2.419073 -2.317020 0.811286 16 1 0 -2.733437 -2.543205 -0.963790 17 6 0 3.694262 -0.946987 0.548813 18 1 0 4.597683 -0.376360 0.784523 19 1 0 3.266954 -1.427187 1.434795 20 1 0 3.866274 -1.681544 -0.245770 21 1 0 -0.982781 3.420500 -0.454735 22 1 0 0.978963 2.033165 0.815650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339487 0.000000 3 C 2.423531 3.010330 0.000000 4 C 1.477615 2.420091 1.338032 0.000000 5 H 2.152872 1.089052 4.040279 3.449127 0.000000 6 H 2.662255 2.995533 1.100748 2.133580 3.873246 7 C 3.791379 4.247492 1.472309 2.498182 5.305202 8 C 2.448214 1.491702 2.944495 2.778947 2.196818 9 O 4.639474 4.813113 2.377235 3.519649 5.808573 10 O 3.120253 2.425892 3.323948 3.079686 3.142988 11 O 4.383833 5.077338 2.384549 2.916448 6.162728 12 O 3.325348 2.353603 3.303468 3.613893 2.780592 13 C 4.570827 3.703578 3.941828 4.509965 4.183330 14 H 4.625217 4.043931 3.422799 4.219834 4.736617 15 H 5.004269 4.043348 4.595826 4.965476 4.461025 16 H 5.281214 4.356952 4.680245 5.343626 4.660680 17 C 5.760032 6.328942 3.712907 4.307534 7.415589 18 H 6.272351 6.995215 4.388962 4.797576 8.082633 19 H 5.904052 6.300130 4.047805 4.524850 7.367831 20 H 6.301244 6.800892 4.030457 4.888839 7.869752 21 H 1.090089 2.144196 3.210788 2.210893 2.560106 22 H 2.202053 3.158300 2.148950 1.094075 4.148149 6 7 8 9 10 6 H 0.000000 7 C 2.142414 0.000000 8 C 2.977194 3.758119 0.000000 9 O 2.626804 1.212849 4.019481 0.000000 10 O 3.667533 3.764998 1.209382 3.986023 0.000000 11 O 3.288380 1.373688 4.720811 2.261791 4.515840 12 O 2.904549 3.994942 1.373539 3.922187 2.261290 13 C 3.620776 4.119268 2.400342 3.639025 2.669651 14 H 3.198443 3.274617 2.773851 2.618190 2.878421 15 H 4.470513 4.688750 2.607326 4.237665 2.465357 16 H 4.140423 4.896274 3.242217 4.306961 3.693285 17 C 4.509810 2.392425 5.742749 2.653798 5.338725 18 H 5.255149 3.239636 6.558180 3.686345 6.138903 19 H 4.872497 2.758936 5.527884 2.831147 4.920289 20 H 4.609371 2.602087 6.147034 2.466353 5.853188 21 H 3.393095 4.609622 3.469436 5.545798 4.149907 22 H 3.127512 2.831271 3.435066 3.936592 3.389128 11 12 13 14 15 11 O 0.000000 12 O 5.204810 0.000000 13 C 5.342347 1.459254 0.000000 14 H 4.497634 2.080691 1.099009 0.000000 15 H 5.765309 2.108533 1.094518 1.807775 0.000000 16 H 6.191917 2.006403 1.093857 1.818420 1.816832 17 C 1.457136 6.137893 5.960396 4.997275 6.270467 18 H 2.005765 7.065400 6.988387 6.053764 7.280230 19 H 2.081564 5.982782 5.659988 4.741084 5.788909 20 H 2.105419 6.308755 5.991407 4.943842 6.405216 21 H 5.052245 4.283413 5.596390 5.674166 6.048543 22 H 2.744678 4.456983 5.226779 4.882348 5.520034 16 17 18 19 20 16 H 0.000000 17 C 6.793467 0.000000 18 H 7.842011 1.094232 0.000000 19 H 6.557697 1.094599 1.816021 0.000000 20 H 6.694340 1.095684 1.816582 1.802270 0.000000 21 H 6.236161 6.477406 6.862469 6.717933 7.041864 22 H 6.155605 4.040465 4.347633 4.194314 4.823094 21 22 21 H 0.000000 22 H 2.717906 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4036173 0.6271132 0.5006363 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.9865423831 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= 0.000216 0.000247 -0.000152 Rot= 1.000000 -0.000004 -0.000011 -0.000024 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.216271259841 A.U. after 11 cycles NFock= 10 Conv=0.83D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.55D-02 Max=1.37D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.19D-03 Max=2.61D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.26D-04 Max=4.10D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.34D-05 Max=8.54D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.91D-05 Max=1.45D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.79D-06 Max=2.51D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.02D-07 Max=4.73D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.33D-07 Max=8.35D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.15D-08 Max=1.97D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.51D-09 Max=2.10D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000255020 -0.000330311 -0.000063708 2 6 -0.000056424 0.000418075 0.000597656 3 6 -0.000477992 -0.001325664 0.000094269 4 6 0.000087600 -0.000751606 -0.000460754 5 1 0.000016326 0.000085521 0.000088944 6 1 -0.000092075 -0.000174271 0.000080782 7 6 0.000339348 -0.000675700 -0.000184471 8 6 -0.000715239 0.000346206 0.000586176 9 8 0.001908791 -0.001005459 -0.000547483 10 8 -0.002055445 0.000041774 0.001019087 11 8 -0.000081337 0.000319836 -0.000081982 12 8 -0.000244074 0.000957262 -0.000000330 13 6 -0.000056809 0.000637504 -0.000703146 14 1 -0.000004798 0.000069979 -0.000069254 15 1 -0.000000124 0.000006947 -0.000073388 16 1 0.000000048 0.000078656 -0.000077445 17 6 0.000815480 0.001044462 -0.000061771 18 1 0.000024437 0.000147233 -0.000015116 19 1 0.000107224 0.000066475 -0.000001788 20 1 0.000113681 0.000097261 0.000000500 21 1 0.000057109 -0.000032266 -0.000022379 22 1 0.000059254 -0.000021914 -0.000104397 ------------------------------------------------------------------- Cartesian Forces: Max 0.002055445 RMS 0.000539600 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 = 0.000000002 at pt 12 Maximum DWI gradient std dev = 0.003483465 at pt 25 Point Number: 65 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17346 NET REACTION COORDINATE UP TO THIS POINT = 11.27430 # 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 -0.959082 2.366129 -0.171764 2 6 0 -2.061541 1.641547 0.059763 3 6 0 0.651159 0.674920 -0.823828 4 6 0 0.356917 1.709852 -0.028449 5 1 0 -3.079103 2.018269 -0.033572 6 1 0 0.034869 0.424645 -1.700887 7 6 0 1.635978 -0.377917 -0.524697 8 6 0 -1.931649 0.228625 0.519934 9 8 0 1.461038 -1.559086 -0.737101 10 8 0 -1.496423 -0.165215 1.577203 11 8 0 2.772006 0.086809 0.092477 12 8 0 -2.352836 -0.633798 -0.462798 13 6 0 -2.113799 -2.050961 -0.210734 14 1 0 -1.043572 -2.247629 -0.364529 15 1 0 -2.419297 -2.316482 0.806212 16 1 0 -2.733636 -2.537479 -0.969467 17 6 0 3.699317 -0.940488 0.548376 18 1 0 4.599939 -0.365174 0.783438 19 1 0 3.274857 -1.422421 1.434780 20 1 0 3.874749 -1.674534 -0.245940 21 1 0 -0.978504 3.418340 -0.456333 22 1 0 0.983832 2.031960 0.808466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339417 0.000000 3 C 2.424511 3.012281 0.000000 4 C 1.477530 2.421030 1.338017 0.000000 5 H 2.152810 1.089065 4.042764 3.449838 0.000000 6 H 2.663741 2.995943 1.100765 2.133664 3.875100 7 C 3.793243 4.253407 1.472350 2.498207 5.311770 8 C 2.448113 1.491636 2.945466 2.780700 2.196781 9 O 4.645848 4.825723 2.377858 3.522389 5.822825 10 O 3.123351 2.426184 3.329096 3.086886 3.141190 11 O 4.380199 5.077544 2.384006 2.912309 6.162946 12 O 3.320664 2.352682 3.296524 3.608894 2.783012 13 C 4.565695 3.702771 3.930814 4.503485 4.185908 14 H 4.618556 4.042520 3.409452 4.211410 4.738228 15 H 5.001551 4.043658 4.586198 4.961390 4.464376 16 H 5.275485 4.356063 4.668785 5.336371 4.663699 17 C 5.757864 6.331913 3.712648 4.304494 7.418887 18 H 6.266989 6.994709 4.388390 4.792507 8.081831 19 H 5.904265 6.305213 4.047708 4.523997 7.373413 20 H 6.300666 6.806569 4.030561 4.886360 7.876417 21 H 1.090185 2.143902 3.212041 2.210286 2.559578 22 H 2.201690 3.160265 2.148630 1.094168 4.149296 6 7 8 9 10 6 H 0.000000 7 C 2.142680 0.000000 8 C 2.972821 3.766578 0.000000 9 O 2.626410 1.212798 4.035638 0.000000 10 O 3.665878 3.778248 1.209276 4.005677 0.000000 11 O 3.289712 1.373839 4.725167 2.261815 4.526303 12 O 2.890381 3.997492 1.373657 3.934086 2.261551 13 C 3.600827 4.118067 2.400743 3.646705 2.670938 14 H 3.176466 3.271309 2.775390 2.624113 2.883027 15 H 4.452219 4.687708 2.607168 4.244109 2.464563 16 H 4.119924 4.894390 3.242350 4.313529 3.693759 17 C 4.511203 2.392768 5.751123 2.654243 5.353060 18 H 5.256952 3.239822 6.563816 3.686484 6.151072 19 H 4.872533 2.759794 5.538105 2.832964 4.936190 20 H 4.611735 2.602118 6.158152 2.465881 5.869530 21 H 3.396770 4.609963 3.469274 5.550222 4.152755 22 H 3.127434 2.830216 3.440247 3.938542 3.401500 11 12 13 14 15 11 O 0.000000 12 O 5.204961 0.000000 13 C 5.341637 1.459118 0.000000 14 H 4.496342 2.080452 1.098962 0.000000 15 H 5.764968 2.108609 1.094537 1.807760 0.000000 16 H 6.190857 2.006421 1.093880 1.818318 1.816779 17 C 1.457082 6.143703 5.966717 5.003699 6.276724 18 H 2.005755 7.068688 6.993178 6.058934 7.285451 19 H 2.081445 5.991132 5.669250 4.750506 5.798088 20 H 2.105445 6.317672 6.000470 4.953017 6.413589 21 H 5.046446 4.278860 5.591284 5.667086 6.046328 22 H 2.737484 4.455977 5.225354 4.878644 5.521797 16 17 18 19 20 16 H 0.000000 17 C 6.799788 0.000000 18 H 7.846841 1.094240 0.000000 19 H 6.567020 1.094595 1.816001 0.000000 20 H 6.703650 1.095691 1.816575 1.802290 0.000000 21 H 6.230214 6.472313 6.853542 6.715680 7.038160 22 H 6.153080 4.034470 4.338560 4.192113 4.817392 21 22 21 H 0.000000 22 H 2.715241 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4050133 0.6254418 0.5000284 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.8916265995 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= 0.000209 0.000249 -0.000146 Rot= 1.000000 -0.000002 -0.000014 -0.000024 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.216482950752 A.U. after 11 cycles NFock= 10 Conv=0.88D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.55D-02 Max=1.38D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.19D-03 Max=2.62D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.26D-04 Max=4.09D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.34D-05 Max=8.50D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.91D-05 Max=1.43D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.77D-06 Max=2.50D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.98D-07 Max=4.76D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.33D-07 Max=8.33D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.14D-08 Max=1.97D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.49D-09 Max=2.07D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000263187 -0.000317190 -0.000049377 2 6 -0.000034715 0.000403950 0.000575350 3 6 -0.000481262 -0.001304552 0.000117942 4 6 0.000100899 -0.000724516 -0.000448223 5 1 0.000017954 0.000083010 0.000085703 6 1 -0.000092707 -0.000172177 0.000085192 7 6 0.000322504 -0.000664659 -0.000176986 8 6 -0.000687502 0.000333335 0.000561470 9 8 0.001869030 -0.000976187 -0.000547821 10 8 -0.002053061 0.000037877 0.000995562 11 8 -0.000099692 0.000314062 -0.000077713 12 8 -0.000179122 0.000927374 -0.000027304 13 6 -0.000084509 0.000613903 -0.000662076 14 1 -0.000007642 0.000062881 -0.000064629 15 1 -0.000004169 0.000009817 -0.000068706 16 1 -0.000004113 0.000076564 -0.000072454 17 6 0.000797358 0.001037470 -0.000078844 18 1 0.000022932 0.000145777 -0.000017123 19 1 0.000106604 0.000065802 -0.000003275 20 1 0.000110973 0.000097381 -0.000001634 21 1 0.000056362 -0.000030635 -0.000019222 22 1 0.000060693 -0.000019285 -0.000105831 ------------------------------------------------------------------- Cartesian Forces: Max 0.002053061 RMS 0.000529335 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 = 0.000000002 at pt 12 Maximum DWI gradient std dev = 0.003704500 at pt 25 Point Number: 66 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17346 NET REACTION COORDINATE UP TO THIS POINT = 11.44776 # 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 -0.957310 2.364190 -0.172059 2 6 0 -2.061759 1.644040 0.063380 3 6 0 0.648099 0.666631 -0.823017 4 6 0 0.357582 1.705359 -0.031244 5 1 0 -3.078155 2.024614 -0.027184 6 1 0 0.027094 0.411312 -1.695310 7 6 0 1.638007 -0.382013 -0.525778 8 6 0 -1.935988 0.230758 0.523375 9 8 0 1.469880 -1.563832 -0.739754 10 8 0 -1.506219 -0.165071 1.582011 11 8 0 2.771499 0.088354 0.092125 12 8 0 -2.353563 -0.629426 -0.463021 13 6 0 -2.114415 -2.047118 -0.214843 14 1 0 -1.044214 -2.243131 -0.369291 15 1 0 -2.419811 -2.315714 0.801348 16 1 0 -2.734139 -2.531790 -0.974883 17 6 0 3.704356 -0.933915 0.547823 18 1 0 4.602141 -0.353885 0.782185 19 1 0 3.282860 -1.417630 1.434665 20 1 0 3.883185 -1.667390 -0.246273 21 1 0 -0.974206 3.416245 -0.457731 22 1 0 0.988933 2.030956 0.801091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339349 0.000000 3 C 2.425446 3.014026 0.000000 4 C 1.477439 2.421967 1.338006 0.000000 5 H 2.152739 1.089082 4.045051 3.450540 0.000000 6 H 2.665160 2.995983 1.100786 2.133751 3.876592 7 C 3.795052 4.259139 1.472387 2.498234 5.318142 8 C 2.448055 1.491569 2.946228 2.782537 2.196721 9 O 4.652191 4.838175 2.378492 3.525167 5.836893 10 O 3.126536 2.426468 3.334212 3.094326 3.139302 11 O 4.376441 5.077536 2.383426 2.908079 6.162937 12 O 3.316010 2.351785 3.289276 3.603881 2.785483 13 C 4.560742 3.702003 3.919923 4.497284 4.188439 14 H 4.612359 4.041373 3.396543 4.203555 4.740000 15 H 4.998794 4.043816 4.576573 4.957434 4.467475 16 H 5.269940 4.355185 4.657520 5.329411 4.666615 17 C 5.755593 6.334715 3.712366 4.301393 7.421994 18 H 6.261470 6.993994 4.387776 4.787320 8.080797 19 H 5.904470 6.310245 4.047621 4.523185 7.378927 20 H 6.299963 6.812034 4.030642 4.883805 7.882839 21 H 1.090282 2.143605 3.213360 2.209679 2.559025 22 H 2.201346 3.162379 2.148319 1.094257 4.150576 6 7 8 9 10 6 H 0.000000 7 C 2.142944 0.000000 8 C 2.967971 3.774871 0.000000 9 O 2.626006 1.212744 4.051664 0.000000 10 O 3.663891 3.791569 1.209170 4.025455 0.000000 11 O 3.291046 1.373991 4.729343 2.261847 4.536833 12 O 2.875622 3.999724 1.373777 3.945683 2.261807 13 C 3.580743 4.117030 2.401150 3.654623 2.672206 14 H 3.154693 3.268418 2.777092 2.630467 2.887795 15 H 4.433657 4.686828 2.606890 4.250885 2.463605 16 H 4.099423 4.892739 3.242451 4.320417 3.694164 17 C 4.512598 2.393118 5.759387 2.654719 5.367565 18 H 5.258760 3.240007 6.569316 3.686642 6.163394 19 H 4.872554 2.760685 5.548333 2.834849 4.952362 20 H 4.614125 2.602142 6.169125 2.465419 5.886022 21 H 3.400563 4.610320 3.469139 5.554661 4.155648 22 H 3.127363 2.829187 3.445722 3.940560 3.414404 11 12 13 14 15 11 O 0.000000 12 O 5.204773 0.000000 13 C 5.341033 1.458985 0.000000 14 H 4.495374 2.080199 1.098912 0.000000 15 H 5.764742 2.108693 1.094557 1.807743 0.000000 16 H 6.189968 2.006447 1.093903 1.818217 1.816724 17 C 1.457023 6.149220 5.973188 5.010395 6.283237 18 H 2.005744 7.071654 6.998088 6.064360 7.290882 19 H 2.081319 5.999312 5.678707 4.760176 5.807590 20 H 2.105468 6.326246 6.009692 4.962446 6.422274 21 H 5.040586 4.274355 5.586360 5.660500 6.044040 22 H 2.730180 4.455097 5.224326 4.875582 5.523865 16 17 18 19 20 16 H 0.000000 17 C 6.806324 0.000000 18 H 7.851851 1.094248 0.000000 19 H 6.576591 1.094590 1.815981 0.000000 20 H 6.713199 1.095697 1.816567 1.802310 0.000000 21 H 6.224462 6.467146 6.844481 6.713428 7.034366 22 H 6.150934 4.028415 4.329330 4.190019 4.811594 21 22 21 H 0.000000 22 H 2.712484 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4063650 0.6238028 0.4994230 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.7982261686 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= 0.000202 0.000250 -0.000140 Rot= 1.000000 0.000001 -0.000016 -0.000023 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.216690656242 A.U. after 11 cycles NFock= 10 Conv=0.81D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.55D-02 Max=1.39D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.19D-03 Max=2.63D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.25D-04 Max=4.09D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.34D-05 Max=8.46D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.90D-05 Max=1.42D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.75D-06 Max=2.48D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.94D-07 Max=4.80D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.32D-07 Max=8.32D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.13D-08 Max=1.96D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.47D-09 Max=2.05D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000269958 -0.000304935 -0.000036790 2 6 -0.000015282 0.000390519 0.000554375 3 6 -0.000483243 -0.001283589 0.000140826 4 6 0.000112677 -0.000698725 -0.000436717 5 1 0.000019390 0.000080616 0.000082672 6 1 -0.000093030 -0.000170056 0.000089431 7 6 0.000307364 -0.000653321 -0.000169417 8 6 -0.000661910 0.000321241 0.000538343 9 8 0.001831377 -0.000946802 -0.000547940 10 8 -0.002049914 0.000034631 0.000971919 11 8 -0.000115149 0.000307764 -0.000073243 12 8 -0.000119263 0.000898897 -0.000051348 13 6 -0.000110097 0.000591201 -0.000623293 14 1 -0.000010291 0.000056271 -0.000060189 15 1 -0.000008008 0.000012400 -0.000064343 16 1 -0.000007851 0.000074547 -0.000067823 17 6 0.000780055 0.001028843 -0.000095341 18 1 0.000021569 0.000144111 -0.000019025 19 1 0.000105966 0.000065034 -0.000004738 20 1 0.000108291 0.000097328 -0.000003726 21 1 0.000055573 -0.000029126 -0.000016399 22 1 0.000061819 -0.000016847 -0.000107234 ------------------------------------------------------------------- Cartesian Forces: Max 0.002049914 RMS 0.000519658 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 = 0.000000002 at pt 12 Maximum DWI gradient std dev = 0.003936975 at pt 25 Point Number: 67 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17346 NET REACTION COORDINATE UP TO THIS POINT = 11.62122 # 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 -0.955469 2.362290 -0.172283 2 6 0 -2.061858 1.646498 0.066930 3 6 0 0.644976 0.658321 -0.822047 4 6 0 0.358327 1.700952 -0.034017 5 1 0 -3.077075 2.030898 -0.020904 6 1 0 0.019114 0.397869 -1.689369 7 6 0 1.639981 -0.386107 -0.526829 8 6 0 -1.940249 0.232857 0.526726 9 8 0 1.478706 -1.568524 -0.742457 10 8 0 -1.516175 -0.164942 1.586800 11 8 0 2.770913 0.089896 0.091788 12 8 0 -2.354025 -0.625112 -0.463361 13 6 0 -2.115203 -2.043349 -0.218780 14 1 0 -1.045079 -2.239037 -0.373798 15 1 0 -2.420614 -2.314733 0.796690 16 1 0 -2.734925 -2.526140 -0.980050 17 6 0 3.709379 -0.927283 0.547154 18 1 0 4.604293 -0.342517 0.780765 19 1 0 3.290956 -1.412823 1.434448 20 1 0 3.891575 -1.660125 -0.246770 21 1 0 -0.969892 3.414213 -0.458946 22 1 0 0.994244 2.030148 0.793526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339283 0.000000 3 C 2.426341 3.015581 0.000000 4 C 1.477344 2.422902 1.337998 0.000000 5 H 2.152661 1.089102 4.047155 3.451236 0.000000 6 H 2.666517 2.995681 1.100812 2.133842 3.877750 7 C 3.796808 4.264698 1.472419 2.498263 5.324331 8 C 2.448038 1.491503 2.946794 2.784454 2.196639 9 O 4.658498 4.850471 2.379134 3.527975 5.850779 10 O 3.129803 2.426744 3.339293 3.101994 3.137329 11 O 4.372577 5.077333 2.382816 2.903773 6.162723 12 O 3.311383 2.350911 3.281747 3.598856 2.788003 13 C 4.555963 3.701276 3.909161 4.491356 4.190924 14 H 4.606609 4.040478 3.384065 4.196250 4.741928 15 H 4.996008 4.043835 4.566968 4.953616 4.470336 16 H 5.264570 4.354319 4.646449 5.322734 4.669434 17 C 5.753232 6.337361 3.712063 4.298247 7.424923 18 H 6.255816 6.993090 4.387126 4.782035 8.079554 19 H 5.904675 6.315233 4.047545 4.522421 7.384381 20 H 6.299143 6.817296 4.030699 4.881182 7.889027 21 H 1.090379 2.143304 3.214745 2.209071 2.558449 22 H 2.201019 3.164631 2.148017 1.094344 4.151980 6 7 8 9 10 6 H 0.000000 7 C 2.143206 0.000000 8 C 2.962669 3.783007 0.000000 9 O 2.625596 1.212689 4.067561 0.000000 10 O 3.661578 3.804952 1.209065 4.045342 0.000000 11 O 3.292381 1.374144 4.733356 2.261884 4.547431 12 O 2.860310 4.001654 1.373897 3.956987 2.262058 13 C 3.560546 4.116158 2.401563 3.662769 2.673456 14 H 3.133131 3.265933 2.778945 2.637232 2.892706 15 H 4.414858 4.686122 2.606501 4.257993 2.462496 16 H 4.078933 4.891315 3.242522 4.327606 3.694499 17 C 4.513992 2.393474 5.767550 2.655219 5.382234 18 H 5.260571 3.240192 6.574695 3.686813 6.175868 19 H 4.872555 2.761607 5.558572 2.836796 4.968795 20 H 4.616534 2.602158 6.179955 2.464961 5.902652 21 H 3.404468 4.610692 3.469029 5.559108 4.158587 22 H 3.127297 2.828180 3.451475 3.942637 3.427813 11 12 13 14 15 11 O 0.000000 12 O 5.204269 0.000000 13 C 5.340536 1.458853 0.000000 14 H 4.494719 2.079931 1.098858 0.000000 15 H 5.764641 2.108786 1.094580 1.807725 0.000000 16 H 6.189244 2.006479 1.093926 1.818117 1.816669 17 C 1.456959 6.154454 5.979801 5.017342 6.290000 18 H 2.005730 7.074312 7.003110 6.070026 7.296520 19 H 2.081188 6.007327 5.688347 4.770072 5.817406 20 H 2.105487 6.334483 6.019055 4.972105 6.431256 21 H 5.034681 4.269894 5.581613 5.654391 6.041691 22 H 2.722787 4.454332 5.223677 4.873133 5.526233 16 17 18 19 20 16 H 0.000000 17 C 6.813058 0.000000 18 H 7.857023 1.094256 0.000000 19 H 6.586390 1.094586 1.815960 0.000000 20 H 6.722960 1.095704 1.816559 1.802331 0.000000 21 H 6.218897 6.461919 6.835308 6.711188 7.030489 22 H 6.149149 4.022320 4.319972 4.188044 4.805711 21 22 21 H 0.000000 22 H 2.709641 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4076754 0.6221942 0.4988190 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.7062431698 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= 0.000196 0.000251 -0.000135 Rot= 1.000000 0.000003 -0.000018 -0.000023 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.216894603161 A.U. after 11 cycles NFock= 10 Conv=0.81D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.55D-02 Max=1.40D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.19D-03 Max=2.64D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.25D-04 Max=4.08D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.34D-05 Max=8.43D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.90D-05 Max=1.41D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.73D-06 Max=2.47D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.91D-07 Max=4.84D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.31D-07 Max=8.57D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=2.12D-08 Max=1.95D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.45D-09 Max=2.05D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000275476 -0.000293532 -0.000025802 2 6 0.000002086 0.000377712 0.000534591 3 6 -0.000483910 -0.001262697 0.000162829 4 6 0.000123057 -0.000674240 -0.000426088 5 1 0.000020652 0.000078331 0.000079825 6 1 -0.000093042 -0.000167886 0.000093467 7 6 0.000293789 -0.000641732 -0.000161810 8 6 -0.000638323 0.000309864 0.000516694 9 8 0.001795539 -0.000917362 -0.000547839 10 8 -0.002046058 0.000032020 0.000948226 11 8 -0.000127971 0.000300997 -0.000068580 12 8 -0.000064247 0.000871666 -0.000072580 13 6 -0.000133727 0.000569388 -0.000586685 14 1 -0.000012762 0.000050122 -0.000055925 15 1 -0.000011647 0.000014718 -0.000060285 16 1 -0.000011196 0.000072608 -0.000063534 17 6 0.000763577 0.001018797 -0.000111264 18 1 0.000020343 0.000142269 -0.000020827 19 1 0.000105319 0.000064183 -0.000006177 20 1 0.000105644 0.000097121 -0.000005775 21 1 0.000054751 -0.000027735 -0.000013886 22 1 0.000062649 -0.000014613 -0.000108574 ------------------------------------------------------------------- Cartesian Forces: Max 0.002046058 RMS 0.000510490 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 = 0.000000002 at pt 12 Maximum DWI gradient std dev = 0.004177232 at pt 25 Point Number: 68 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17346 NET REACTION COORDINATE UP TO THIS POINT = 11.79468 # 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 -0.953567 2.360427 -0.172443 2 6 0 -2.061847 1.648921 0.070415 3 6 0 0.641801 0.649996 -0.820920 4 6 0 0.359147 1.696630 -0.036769 5 1 0 -3.075872 2.037118 -0.014728 6 1 0 0.010953 0.384331 -1.683073 7 6 0 1.641906 -0.390196 -0.527847 8 6 0 -1.944437 0.234924 0.529991 9 8 0 1.487516 -1.573155 -0.745208 10 8 0 -1.526285 -0.164824 1.591564 11 8 0 2.770259 0.091433 0.091468 12 8 0 -2.354233 -0.620857 -0.463808 13 6 0 -2.116155 -2.039654 -0.222551 14 1 0 -1.046158 -2.235333 -0.378052 15 1 0 -2.421702 -2.313553 0.792229 16 1 0 -2.735977 -2.520533 -0.984981 17 6 0 3.714386 -0.920604 0.546368 18 1 0 4.606399 -0.331092 0.779181 19 1 0 3.299142 -1.408010 1.434127 20 1 0 3.899910 -1.652752 -0.247434 21 1 0 -0.965569 3.412239 -0.459992 22 1 0 0.999746 2.029526 0.785779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339218 0.000000 3 C 2.427199 3.016959 0.000000 4 C 1.477245 2.423836 1.337994 0.000000 5 H 2.152576 1.089125 4.049092 3.451924 0.000000 6 H 2.667818 2.995064 1.100842 2.133936 3.878604 7 C 3.798515 4.270094 1.472447 2.498293 5.330345 8 C 2.448060 1.491436 2.947181 2.786450 2.196536 9 O 4.664763 4.862612 2.379783 3.530807 5.864486 10 O 3.133149 2.427013 3.344340 3.109877 3.135275 11 O 4.368622 5.076954 2.382179 2.899407 6.162323 12 O 3.306782 2.350059 3.273960 3.593820 2.790568 13 C 4.551355 3.700590 3.898536 4.485695 4.193367 14 H 4.601288 4.039824 3.372011 4.189473 4.744005 15 H 4.993205 4.043724 4.557403 4.949942 4.472970 16 H 5.259369 4.353465 4.635574 5.316329 4.672163 17 C 5.750794 6.339863 3.711743 4.295066 7.427689 18 H 6.250047 6.992018 4.386445 4.776671 8.078119 19 H 5.904889 6.320185 4.047479 4.521713 7.389783 20 H 6.298212 6.822362 4.030733 4.878498 7.894989 21 H 1.090476 2.143000 3.216192 2.208462 2.557850 22 H 2.200708 3.167011 2.147722 1.094427 4.153496 6 7 8 9 10 6 H 0.000000 7 C 2.143466 0.000000 8 C 2.956945 3.790997 0.000000 9 O 2.625182 1.212632 4.083330 0.000000 10 O 3.658950 3.818394 1.208962 4.065328 0.000000 11 O 3.293714 1.374298 4.737220 2.261926 4.558096 12 O 2.844488 4.003303 1.374019 3.968008 2.262304 13 C 3.540256 4.115452 2.401981 3.671136 2.674686 14 H 3.111784 3.263841 2.780938 2.644387 2.897743 15 H 4.395850 4.685597 2.606009 4.265429 2.461248 16 H 4.058471 4.890109 3.242563 4.335078 3.694767 17 C 4.515382 2.393834 5.775621 2.655738 5.397061 18 H 5.262381 3.240376 6.579965 3.686993 6.188491 19 H 4.872536 2.762557 5.568825 2.838796 4.985482 20 H 4.618956 2.602165 6.190647 2.464500 5.919412 21 H 3.408482 4.611078 3.468945 5.563554 4.161570 22 H 3.127236 2.827196 3.457490 3.944763 3.441699 11 12 13 14 15 11 O 0.000000 12 O 5.203470 0.000000 13 C 5.340148 1.458722 0.000000 14 H 4.494365 2.079650 1.098802 0.000000 15 H 5.764675 2.108886 1.094603 1.807705 0.000000 16 H 6.188678 2.006519 1.093948 1.818018 1.816613 17 C 1.456890 6.159418 5.986545 5.024524 6.297009 18 H 2.005714 7.076679 7.008237 6.075913 7.302365 19 H 2.081052 6.015182 5.698157 4.780176 5.827529 20 H 2.105504 6.342392 6.028545 4.981972 6.440523 21 H 5.028744 4.265474 5.577039 5.648741 6.039294 22 H 2.715325 4.453669 5.223389 4.871267 5.528895 16 17 18 19 20 16 H 0.000000 17 C 6.819969 0.000000 18 H 7.862341 1.094264 0.000000 19 H 6.596396 1.094582 1.815938 0.000000 20 H 6.732905 1.095711 1.816550 1.802352 0.000000 21 H 6.213512 6.456645 6.826046 6.708967 7.026536 22 H 6.147702 4.016199 4.310512 4.186196 4.799756 21 22 21 H 0.000000 22 H 2.706714 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4089478 0.6206139 0.4982154 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.6155717214 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= 0.000189 0.000251 -0.000130 Rot= 1.000000 0.000006 -0.000021 -0.000022 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.217094986180 A.U. after 11 cycles NFock= 10 Conv=0.85D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.55D-02 Max=1.41D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.19D-03 Max=2.66D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.25D-04 Max=4.07D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.34D-05 Max=8.39D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.89D-05 Max=1.39D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.71D-06 Max=2.46D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.87D-07 Max=4.88D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.31D-07 Max=8.83D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=2.11D-08 Max=1.95D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.43D-09 Max=2.05D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000279866 -0.000282966 -0.000016279 2 6 0.000017580 0.000365471 0.000515873 3 6 -0.000483231 -0.001241795 0.000183860 4 6 0.000132139 -0.000651062 -0.000416189 5 1 0.000021758 0.000076147 0.000077137 6 1 -0.000092744 -0.000165646 0.000097265 7 6 0.000281659 -0.000629930 -0.000154216 8 6 -0.000616603 0.000299147 0.000496421 9 8 0.001761250 -0.000887912 -0.000547513 10 8 -0.002041539 0.000030024 0.000924544 11 8 -0.000138391 0.000293816 -0.000063734 12 8 -0.000013822 0.000845532 -0.000091131 13 6 -0.000155553 0.000548443 -0.000552124 14 1 -0.000015068 0.000044409 -0.000051825 15 1 -0.000015099 0.000016789 -0.000056519 16 1 -0.000014179 0.000070749 -0.000059568 17 6 0.000747920 0.001007521 -0.000126623 18 1 0.000019242 0.000140278 -0.000022534 19 1 0.000104670 0.000063259 -0.000007589 20 1 0.000103044 0.000096779 -0.000007778 21 1 0.000053903 -0.000026459 -0.000011659 22 1 0.000063196 -0.000012592 -0.000109819 ------------------------------------------------------------------- Cartesian Forces: Max 0.002041539 RMS 0.000501759 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 = 0.000000003 at pt 12 Maximum DWI gradient std dev = 0.004421834 at pt 25 Point Number: 69 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17346 NET REACTION COORDINATE UP TO THIS POINT = 11.96814 # 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 -0.951611 2.358597 -0.172547 2 6 0 -2.061735 1.651309 0.073836 3 6 0 0.638583 0.641664 -0.819638 4 6 0 0.360035 1.692390 -0.039502 5 1 0 -3.074556 2.043277 -0.008654 6 1 0 0.002638 0.370711 -1.676428 7 6 0 1.643788 -0.394273 -0.528831 8 6 0 -1.948560 0.236960 0.533172 9 8 0 1.496309 -1.577720 -0.748005 10 8 0 -1.536542 -0.164716 1.596299 11 8 0 2.769545 0.092959 0.091168 12 8 0 -2.354202 -0.616660 -0.464352 13 6 0 -2.117265 -2.036033 -0.226158 14 1 0 -1.047439 -2.232002 -0.382054 15 1 0 -2.423070 -2.312189 0.787959 16 1 0 -2.737273 -2.514969 -0.989690 17 6 0 3.719377 -0.913890 0.545467 18 1 0 4.608465 -0.319629 0.777436 19 1 0 3.307413 -1.403201 1.433701 20 1 0 3.908187 -1.645284 -0.248266 21 1 0 -0.961241 3.410319 -0.460885 22 1 0 1.005417 2.029080 0.777853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339155 0.000000 3 C 2.428024 3.018177 0.000000 4 C 1.477142 2.424769 1.337993 0.000000 5 H 2.152483 1.089151 4.050878 3.452606 0.000000 6 H 2.669071 2.994159 1.100878 2.134033 3.879184 7 C 3.800175 4.275338 1.472472 2.498325 5.336198 8 C 2.448120 1.491369 2.947404 2.788520 2.196412 9 O 4.670980 4.874600 2.380439 3.533655 5.878015 10 O 3.136570 2.427276 3.349353 3.117963 3.133145 11 O 4.364591 5.076418 2.381521 2.894994 6.161754 12 O 3.302207 2.349227 3.265940 3.588773 2.793177 13 C 4.546911 3.699942 3.888056 4.480290 4.195770 14 H 4.596377 4.039398 3.360373 4.183202 4.746224 15 H 4.990392 4.043495 4.547894 4.946415 4.475389 16 H 5.254328 4.352622 4.624895 5.310184 4.674805 17 C 5.748291 6.342235 3.711409 4.291860 7.430304 18 H 6.244182 6.990795 4.385738 4.771244 8.076514 19 H 5.905119 6.325109 4.047426 4.521067 7.395142 20 H 6.297176 6.827242 4.030745 4.875760 7.900734 21 H 1.090573 2.142692 3.217700 2.207853 2.557228 22 H 2.200409 3.169507 2.147433 1.094508 4.155115 6 7 8 9 10 6 H 0.000000 7 C 2.143725 0.000000 8 C 2.950830 3.798852 0.000000 9 O 2.624768 1.212573 4.098975 0.000000 10 O 3.656023 3.831889 1.208859 4.085404 0.000000 11 O 3.295044 1.374453 4.740951 2.261971 4.568829 12 O 2.828201 4.004689 1.374142 3.978759 2.262544 13 C 3.519899 4.114913 2.402403 3.679713 2.675896 14 H 3.090660 3.262130 2.783062 2.651915 2.902891 15 H 4.376668 4.685262 2.605424 4.273191 2.459875 16 H 4.038053 4.889115 3.242575 4.342818 3.694968 17 C 4.516766 2.394199 5.783608 2.656271 5.412042 18 H 5.264187 3.240557 6.585137 3.687178 6.201262 19 H 4.872495 2.763532 5.579097 2.840844 5.002417 20 H 4.621385 2.602161 6.201207 2.464033 5.936293 21 H 3.412598 4.611477 3.468884 5.567991 4.164596 22 H 3.127180 2.826231 3.463747 3.946926 3.456031 11 12 13 14 15 11 O 0.000000 12 O 5.202397 0.000000 13 C 5.339870 1.458594 0.000000 14 H 4.494302 2.079359 1.098743 0.000000 15 H 5.764851 2.108991 1.094628 1.807685 0.000000 16 H 6.188263 2.006565 1.093971 1.817920 1.816557 17 C 1.456817 6.164125 5.993413 5.031923 6.304261 18 H 2.005697 7.078770 7.013465 6.082009 7.308413 19 H 2.080911 6.022884 5.708129 4.790471 5.837952 20 H 2.105519 6.349982 6.038149 4.992030 6.450065 21 H 5.022788 4.261093 5.572633 5.643530 6.036858 22 H 2.707812 4.453095 5.223441 4.869951 5.531840 16 17 18 19 20 16 H 0.000000 17 C 6.827042 0.000000 18 H 7.867791 1.094273 0.000000 19 H 6.606594 1.094577 1.815915 0.000000 20 H 6.743011 1.095718 1.816540 1.802373 0.000000 21 H 6.208298 6.451335 6.816713 6.706775 7.022511 22 H 6.146571 4.010069 4.300975 4.184480 4.793740 21 22 21 H 0.000000 22 H 2.703709 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4101855 0.6190596 0.4976110 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.5260973091 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= 0.000183 0.000251 -0.000125 Rot= 1.000000 0.000008 -0.000023 -0.000022 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.217291970126 A.U. after 11 cycles NFock= 10 Conv=0.86D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.42D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.20D-03 Max=2.67D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.25D-04 Max=4.06D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.34D-05 Max=8.36D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.89D-05 Max=1.38D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.69D-06 Max=2.45D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.84D-07 Max=4.92D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.30D-07 Max=9.08D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=2.10D-08 Max=1.94D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.42D-09 Max=2.05D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000283240 -0.000273219 -0.000008090 2 6 0.000031362 0.000353738 0.000498102 3 6 -0.000481181 -0.001220809 0.000203829 4 6 0.000140014 -0.000629180 -0.000406882 5 1 0.000022725 0.000074055 0.000074590 6 1 -0.000092136 -0.000163314 0.000100790 7 6 0.000270860 -0.000617941 -0.000146678 8 6 -0.000596622 0.000289030 0.000477433 9 8 0.001728275 -0.000858492 -0.000546954 10 8 -0.002036396 0.000028622 0.000900920 11 8 -0.000146610 0.000286272 -0.000058724 12 8 0.000032259 0.000820358 -0.000107138 13 6 -0.000175730 0.000528339 -0.000519476 14 1 -0.000017224 0.000039106 -0.000047881 15 1 -0.000018373 0.000018633 -0.000053027 16 1 -0.000016829 0.000068968 -0.000055905 17 6 0.000733075 0.000995173 -0.000141421 18 1 0.000018261 0.000138161 -0.000024146 19 1 0.000104026 0.000062271 -0.000008976 20 1 0.000100494 0.000096317 -0.000009733 21 1 0.000053037 -0.000025294 -0.000009696 22 1 0.000063474 -0.000010793 -0.000110936 ------------------------------------------------------------------- Cartesian Forces: Max 0.002036396 RMS 0.000493400 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 = 0.000000003 at pt 12 Maximum DWI gradient std dev = 0.004667340 at pt 25 Point Number: 70 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17346 NET REACTION COORDINATE UP TO THIS POINT = 12.14160 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.949606 2.356799 -0.172600 2 6 0 -2.061529 1.653662 0.077194 3 6 0 0.635332 0.633332 -0.818203 4 6 0 0.360985 1.688230 -0.042216 5 1 0 -3.073134 2.049374 -0.002679 6 1 0 -0.005804 0.357026 -1.669448 7 6 0 1.645633 -0.398335 -0.529778 8 6 0 -1.952623 0.238966 0.536275 9 8 0 1.505083 -1.582212 -0.750846 10 8 0 -1.546942 -0.164614 1.601001 11 8 0 2.768781 0.094473 0.090888 12 8 0 -2.353944 -0.612521 -0.464984 13 6 0 -2.118527 -2.032486 -0.229607 14 1 0 -1.048913 -2.229029 -0.385806 15 1 0 -2.424717 -2.310656 0.783872 16 1 0 -2.738798 -2.509450 -0.994191 17 6 0 3.724355 -0.907152 0.544450 18 1 0 4.610494 -0.308145 0.775533 19 1 0 3.315767 -1.398403 1.433168 20 1 0 3.916400 -1.637731 -0.249267 21 1 0 -0.956913 3.408449 -0.461641 22 1 0 1.011239 2.028797 0.769759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339094 0.000000 3 C 2.428821 3.019250 0.000000 4 C 1.477035 2.425701 1.337996 0.000000 5 H 2.152384 1.089179 4.052527 3.453282 0.000000 6 H 2.670282 2.992996 1.100917 2.134132 3.879519 7 C 3.801790 4.280440 1.472493 2.498358 5.341898 8 C 2.448217 1.491302 2.947481 2.790662 2.196268 9 O 4.677144 4.886436 2.381100 3.536511 5.891370 10 O 3.140064 2.427533 3.354338 3.126240 3.130942 11 O 4.360498 5.075741 2.380845 2.890546 6.161036 12 O 3.297654 2.348414 3.257711 3.583717 2.795826 13 C 4.542627 3.699333 3.877727 4.475133 4.198137 14 H 4.591856 4.039190 3.349143 4.177413 4.748578 15 H 4.987578 4.043157 4.538458 4.943039 4.477608 16 H 5.249439 4.351789 4.614412 5.304284 4.677366 17 C 5.745733 6.344490 3.711061 4.288641 7.432782 18 H 6.238237 6.989439 4.385008 4.765770 8.074754 19 H 5.905374 6.330014 4.047388 4.520486 7.400464 20 H 6.296043 6.831946 4.030735 4.872973 7.906272 21 H 1.090671 2.142381 3.219263 2.207244 2.556583 22 H 2.200122 3.172109 2.147150 1.094587 4.156824 6 7 8 9 10 6 H 0.000000 7 C 2.143983 0.000000 8 C 2.944359 3.806582 0.000000 9 O 2.624358 1.212514 4.114499 0.000000 10 O 3.652814 3.845437 1.208758 4.105561 0.000000 11 O 3.296368 1.374608 4.744565 2.262018 4.579632 12 O 2.811497 4.005833 1.374267 3.989250 2.262779 13 C 3.499501 4.114541 2.402830 3.688494 2.677084 14 H 3.069771 3.260789 2.785305 2.659797 2.908134 15 H 4.357343 4.685125 2.604755 4.281275 2.458390 16 H 4.017700 4.888325 3.242559 4.350806 3.695105 17 C 4.518139 2.394566 5.791522 2.656815 5.427175 18 H 5.265985 3.240737 6.590226 3.687365 6.214179 19 H 4.872432 2.764532 5.589394 2.842935 5.019596 20 H 4.623814 2.602147 6.211642 2.463557 5.953291 21 H 3.416809 4.611886 3.468846 5.572411 4.167662 22 H 3.127127 2.825283 3.470229 3.949115 3.470779 11 12 13 14 15 11 O 0.000000 12 O 5.201072 0.000000 13 C 5.339705 1.458467 0.000000 14 H 4.494517 2.079057 1.098682 0.000000 15 H 5.765179 2.109102 1.094655 1.807663 0.000000 16 H 6.187992 2.006617 1.093993 1.817823 1.816500 17 C 1.456740 6.168589 6.000401 5.039526 6.311753 18 H 2.005679 7.080603 7.018788 6.088300 7.314664 19 H 2.080766 6.030441 5.718254 4.800941 5.848670 20 H 2.105533 6.357264 6.047856 5.002260 6.459874 21 H 5.016823 4.256748 5.568389 5.638739 6.034394 22 H 2.700265 4.452596 5.223810 4.869152 5.535056 16 17 18 19 20 16 H 0.000000 17 C 6.834261 0.000000 18 H 7.873358 1.094281 0.000000 19 H 6.616967 1.094573 1.815892 0.000000 20 H 6.753256 1.095726 1.816530 1.802394 0.000000 21 H 6.203245 6.445998 6.807327 6.704619 7.018420 22 H 6.145729 4.003943 4.291384 4.182901 4.787672 21 22 21 H 0.000000 22 H 2.700630 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4113918 0.6175290 0.4970049 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.4376960027 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= 0.000177 0.000250 -0.000121 Rot= 1.000000 0.000010 -0.000025 -0.000021 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.217485692140 A.U. after 11 cycles NFock= 10 Conv=0.89D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.43D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.20D-03 Max=2.68D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.24D-04 Max=4.06D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.35D-05 Max=8.34D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.89D-05 Max=1.39D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.67D-06 Max=2.45D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.80D-07 Max=4.95D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.30D-07 Max=9.33D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=2.09D-08 Max=1.93D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.40D-09 Max=2.04D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000285694 -0.000264271 -0.000001119 2 6 0.000043585 0.000342458 0.000481178 3 6 -0.000477730 -0.001199651 0.000222636 4 6 0.000146759 -0.000608583 -0.000398030 5 1 0.000023563 0.000072048 0.000072162 6 1 -0.000091219 -0.000160874 0.000104008 7 6 0.000261304 -0.000605785 -0.000139237 8 6 -0.000578257 0.000279463 0.000459632 9 8 0.001696398 -0.000829129 -0.000546147 10 8 -0.002030661 0.000027794 0.000877395 11 8 -0.000152802 0.000278408 -0.000053571 12 8 0.000074229 0.000796023 -0.000120735 13 6 -0.000194412 0.000509037 -0.000488607 14 1 -0.000019246 0.000034184 -0.000044080 15 1 -0.000021483 0.000020267 -0.000049793 16 1 -0.000019174 0.000067264 -0.000052525 17 6 0.000719019 0.000981889 -0.000155662 18 1 0.000017389 0.000135939 -0.000025667 19 1 0.000103387 0.000061226 -0.000010336 20 1 0.000098000 0.000095749 -0.000011636 21 1 0.000052159 -0.000024237 -0.000007976 22 1 0.000063496 -0.000009220 -0.000111892 ------------------------------------------------------------------- Cartesian Forces: Max 0.002030661 RMS 0.000485351 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 12 Maximum DWI gradient std dev = 0.004910619 at pt 25 Point Number: 71 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17346 NET REACTION COORDINATE UP TO THIS POINT = 12.31507 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.947557 2.355030 -0.172609 2 6 0 -2.061237 1.655981 0.080491 3 6 0 0.632058 0.625005 -0.816620 4 6 0 0.361990 1.684144 -0.044913 5 1 0 -3.071614 2.055411 0.003200 6 1 0 -0.014346 0.343291 -1.662146 7 6 0 1.647447 -0.402379 -0.530689 8 6 0 -1.956632 0.240944 0.539301 9 8 0 1.513840 -1.586627 -0.753730 10 8 0 -1.557480 -0.164516 1.605666 11 8 0 2.767976 0.095971 0.090631 12 8 0 -2.353475 -0.608439 -0.465694 13 6 0 -2.119935 -2.029012 -0.232902 14 1 0 -1.050571 -2.226399 -0.389309 15 1 0 -2.426637 -2.308967 0.779959 16 1 0 -2.740534 -2.503975 -0.998497 17 6 0 3.729320 -0.900398 0.543319 18 1 0 4.612493 -0.296656 0.773475 19 1 0 3.324203 -1.393624 1.432526 20 1 0 3.924548 -1.630102 -0.250437 21 1 0 -0.952588 3.406623 -0.462273 22 1 0 1.017189 2.028663 0.761504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339034 0.000000 3 C 2.429592 3.020192 0.000000 4 C 1.476925 2.426633 1.338000 0.000000 5 H 2.152278 1.089210 4.054054 3.453953 0.000000 6 H 2.671459 2.991606 1.100961 2.134235 3.879642 7 C 3.803363 4.285408 1.472511 2.498391 5.347458 8 C 2.448348 1.491234 2.947429 2.792873 2.196106 9 O 4.683250 4.898123 2.381767 3.539368 5.904555 10 O 3.143626 2.427785 3.359299 3.134697 3.128670 11 O 4.356355 5.074942 2.380153 2.886076 6.160183 12 O 3.293122 2.347620 3.249299 3.578652 2.798515 13 C 4.538494 3.698762 3.867557 4.470215 4.200470 14 H 4.587707 4.039187 3.338314 4.172084 4.751060 15 H 4.984770 4.042720 4.529114 4.939817 4.479637 16 H 5.244691 4.350964 4.604125 5.298615 4.679851 17 C 5.743130 6.346640 3.710704 4.285416 7.435135 18 H 6.232228 6.987968 4.384259 4.760263 8.072858 19 H 5.905658 6.334908 4.047366 4.519977 7.405761 20 H 6.294818 6.836482 4.030703 4.870143 7.911613 21 H 1.090770 2.142065 3.220879 2.206635 2.555917 22 H 2.199843 3.174804 2.146872 1.094663 4.158612 6 7 8 9 10 6 H 0.000000 7 C 2.144242 0.000000 8 C 2.937570 3.814201 0.000000 9 O 2.623958 1.212453 4.129905 0.000000 10 O 3.649346 3.859035 1.208658 4.125791 0.000000 11 O 3.297682 1.374764 4.748078 2.262066 4.590507 12 O 2.794425 4.006752 1.374392 3.999492 2.263009 13 C 3.479090 4.114338 2.403262 3.697470 2.678252 14 H 3.049128 3.259807 2.787659 2.668017 2.913458 15 H 4.337914 4.685194 2.604010 4.289678 2.456805 16 H 3.997431 4.887732 3.242515 4.359029 3.695179 17 C 4.519499 2.394935 5.799373 2.657368 5.442459 18 H 5.267771 3.240913 6.595244 3.687551 6.227244 19 H 4.872348 2.765555 5.599722 2.845063 5.037015 20 H 4.626239 2.602121 6.221959 2.463069 5.970402 21 H 3.421110 4.612305 3.468830 5.576805 4.170768 22 H 3.127079 2.824350 3.476913 3.951319 3.485910 11 12 13 14 15 11 O 0.000000 12 O 5.199515 0.000000 13 C 5.339654 1.458342 0.000000 14 H 4.495003 2.078746 1.098618 0.000000 15 H 5.765667 2.109218 1.094682 1.807640 0.000000 16 H 6.187859 2.006676 1.094015 1.817727 1.816443 17 C 1.456661 6.172823 6.007502 5.047320 6.319484 18 H 2.005660 7.082193 7.024203 6.094774 7.321119 19 H 2.080617 6.037863 5.728526 4.811575 5.859681 20 H 2.105544 6.364252 6.057657 5.012651 6.469941 21 H 5.010859 4.252437 5.564301 5.634346 6.031909 22 H 2.692698 4.452157 5.224473 4.868835 5.538530 16 17 18 19 20 16 H 0.000000 17 C 6.841613 0.000000 18 H 7.879032 1.094289 0.000000 19 H 6.627503 1.094569 1.815868 0.000000 20 H 6.763621 1.095733 1.816519 1.802416 0.000000 21 H 6.198343 6.440645 6.797902 6.702505 7.014266 22 H 6.145152 3.997831 4.281759 4.181463 4.781561 21 22 21 H 0.000000 22 H 2.697485 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4125701 0.6160196 0.4963960 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.3502335701 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= 0.000171 0.000249 -0.000117 Rot= 1.000000 0.000012 -0.000027 -0.000021 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.217676263733 A.U. after 11 cycles NFock= 10 Conv=0.88D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.44D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.20D-03 Max=2.70D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.24D-04 Max=4.05D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.35D-05 Max=8.31D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.88D-05 Max=1.41D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.65D-06 Max=2.44D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.77D-07 Max=4.99D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.29D-07 Max=9.58D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=2.08D-08 Max=1.92D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.38D-09 Max=2.04D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000287314 -0.000256100 0.000004752 2 6 0.000054379 0.000331589 0.000464997 3 6 -0.000472844 -0.001178251 0.000240176 4 6 0.000152442 -0.000589248 -0.000389492 5 1 0.000024287 0.000070117 0.000069837 6 1 -0.000089999 -0.000158306 0.000106885 7 6 0.000252908 -0.000593442 -0.000131936 8 6 -0.000561387 0.000270384 0.000442952 9 8 0.001665429 -0.000799865 -0.000545075 10 8 -0.002024364 0.000027523 0.000853989 11 8 -0.000157113 0.000270266 -0.000048300 12 8 0.000112300 0.000772414 -0.000132065 13 6 -0.000211743 0.000490491 -0.000459375 14 1 -0.000021143 0.000029618 -0.000040411 15 1 -0.000024440 0.000021709 -0.000046796 16 1 -0.000021243 0.000065635 -0.000049406 17 6 0.000705726 0.000967786 -0.000169342 18 1 0.000016621 0.000133624 -0.000027097 19 1 0.000102758 0.000060132 -0.000011668 20 1 0.000095565 0.000095086 -0.000013487 21 1 0.000051275 -0.000023283 -0.000006482 22 1 0.000063273 -0.000007877 -0.000112656 ------------------------------------------------------------------- Cartesian Forces: Max 0.002024364 RMS 0.000477558 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 12 Maximum DWI gradient std dev = 0.005149332 at pt 25 Point Number: 72 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17346 NET REACTION COORDINATE UP TO THIS POINT = 12.48853 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.945470 2.353284 -0.172581 2 6 0 -2.060867 1.658265 0.083729 3 6 0 0.628772 0.616691 -0.814894 4 6 0 0.363046 1.680129 -0.047592 5 1 0 -3.070004 2.061388 0.008985 6 1 0 -0.022957 0.329523 -1.654538 7 6 0 1.649236 -0.406400 -0.531562 8 6 0 -1.960593 0.242895 0.542256 9 8 0 1.522577 -1.590961 -0.756655 10 8 0 -1.568154 -0.164420 1.610291 11 8 0 2.767139 0.097451 0.090398 12 8 0 -2.352806 -0.604416 -0.466473 13 6 0 -2.121484 -2.025611 -0.236048 14 1 0 -1.052407 -2.224095 -0.392564 15 1 0 -2.428829 -2.307135 0.776214 16 1 0 -2.742465 -2.498543 -1.002621 17 6 0 3.734277 -0.893636 0.542074 18 1 0 4.614466 -0.285174 0.771264 19 1 0 3.332722 -1.388870 1.431776 20 1 0 3.932630 -1.622405 -0.251777 21 1 0 -0.948267 3.404836 -0.462796 22 1 0 1.023248 2.028661 0.753102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338976 0.000000 3 C 2.430341 3.021019 0.000000 4 C 1.476811 2.427565 1.338007 0.000000 5 H 2.152165 1.089244 4.055474 3.454618 0.000000 6 H 2.672608 2.990017 1.101008 2.134341 3.879582 7 C 3.804894 4.290254 1.472527 2.498422 5.352886 8 C 2.448512 1.491166 2.947269 2.795150 2.195925 9 O 4.689292 4.909662 2.382437 3.542219 5.917571 10 O 3.147253 2.428031 3.364245 3.143322 3.126332 11 O 4.352172 5.074034 2.379449 2.881593 6.159213 12 O 3.288610 2.346844 3.240727 3.573578 2.801239 13 C 4.534507 3.698226 3.857555 4.465525 4.202771 14 H 4.583910 4.039377 3.327881 4.167191 4.753662 15 H 4.981975 4.042194 4.519880 4.936750 4.481488 16 H 5.240075 4.350148 4.594036 5.293163 4.682264 17 C 5.740492 6.348698 3.710338 4.282192 7.437377 18 H 6.226169 6.986395 4.383493 4.754736 8.070842 19 H 5.905980 6.339799 4.047363 4.519542 7.411039 20 H 6.293508 6.840860 4.030649 4.867274 7.916768 21 H 1.090869 2.141747 3.222543 2.206026 2.555229 22 H 2.199572 3.177580 2.146597 1.094738 4.160467 6 7 8 9 10 6 H 0.000000 7 C 2.144501 0.000000 8 C 2.930502 3.821719 0.000000 9 O 2.623572 1.212392 4.145199 0.000000 10 O 3.645645 3.872685 1.208558 4.146091 0.000000 11 O 3.298984 1.374921 4.751503 2.262115 4.601458 12 O 2.777038 4.007467 1.374518 4.009498 2.263233 13 C 3.458697 4.114305 2.403697 3.706634 2.679398 14 H 3.028747 3.259173 2.790113 2.676559 2.918850 15 H 4.318419 4.685476 2.603197 4.298396 2.455133 16 H 3.977270 4.887330 3.242445 4.367470 3.695193 17 C 4.520844 2.395306 5.807172 2.657926 5.457895 18 H 5.269541 3.241086 6.600205 3.687735 6.240460 19 H 4.872247 2.766599 5.610088 2.847225 5.054674 20 H 4.628654 2.602084 6.232168 2.462569 5.987625 21 H 3.425493 4.612729 3.468834 5.581166 4.173912 22 H 3.127035 2.823427 3.483781 3.953524 3.501391 11 12 13 14 15 11 O 0.000000 12 O 5.197746 0.000000 13 C 5.339719 1.458218 0.000000 14 H 4.495749 2.078428 1.098553 0.000000 15 H 5.766321 2.109337 1.094711 1.807616 0.000000 16 H 6.187860 2.006740 1.094037 1.817632 1.816386 17 C 1.456578 6.176843 6.014713 5.055295 6.327454 18 H 2.005641 7.083558 7.029710 6.101423 7.327780 19 H 2.080464 6.045159 5.738940 4.822361 5.870983 20 H 2.105554 6.370959 6.067547 5.023191 6.480262 21 H 5.004904 4.248158 5.560360 5.630333 6.029413 22 H 2.685127 4.451764 5.225407 4.868966 5.542247 16 17 18 19 20 16 H 0.000000 17 C 6.849087 0.000000 18 H 7.884802 1.094298 0.000000 19 H 6.638189 1.094565 1.815844 0.000000 20 H 6.774089 1.095741 1.816508 1.802437 0.000000 21 H 6.193581 6.435281 6.788452 6.700440 7.010053 22 H 6.144813 3.991745 4.272119 4.180166 4.775413 21 22 21 H 0.000000 22 H 2.694279 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4137240 0.6145291 0.4957833 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.2635641120 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= 0.000165 0.000248 -0.000113 Rot= 1.000000 0.000014 -0.000029 -0.000020 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.217863772662 A.U. after 11 cycles NFock= 10 Conv=0.87D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.45D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.20D-03 Max=2.71D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.24D-04 Max=4.05D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.35D-05 Max=8.29D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.88D-05 Max=1.42D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.64D-06 Max=2.43D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.73D-07 Max=5.02D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.29D-07 Max=9.83D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=2.07D-08 Max=1.91D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.37D-09 Max=2.04D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000288171 -0.000248678 0.000009624 2 6 0.000063866 0.000321067 0.000449476 3 6 -0.000466505 -0.001156521 0.000256357 4 6 0.000157132 -0.000571146 -0.000381149 5 1 0.000024905 0.000068256 0.000067598 6 1 -0.000088475 -0.000155598 0.000109379 7 6 0.000245609 -0.000580955 -0.000124815 8 6 -0.000545926 0.000261761 0.000427251 9 8 0.001635196 -0.000770678 -0.000543718 10 8 -0.002017509 0.000027769 0.000830761 11 8 -0.000159665 0.000261886 -0.000042938 12 8 0.000146680 0.000749426 -0.000141238 13 6 -0.000227873 0.000472665 -0.000431642 14 1 -0.000022931 0.000025382 -0.000036863 15 1 -0.000027258 0.000022974 -0.000044021 16 1 -0.000023058 0.000064072 -0.000046528 17 6 0.000693164 0.000952952 -0.000182460 18 1 0.000015947 0.000131233 -0.000028438 19 1 0.000102135 0.000058995 -0.000012973 20 1 0.000093190 0.000094337 -0.000015281 21 1 0.000050387 -0.000022428 -0.000005194 22 1 0.000062818 -0.000006772 -0.000113188 ------------------------------------------------------------------- Cartesian Forces: Max 0.002017509 RMS 0.000469969 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 12 Maximum DWI gradient std dev = 0.005379800 at pt 25 Point Number: 73 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17346 NET REACTION COORDINATE UP TO THIS POINT = 12.66199 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.943348 2.351559 -0.172520 2 6 0 -2.060424 1.660515 0.086909 3 6 0 0.625486 0.608396 -0.813031 4 6 0 0.364146 1.676179 -0.050254 5 1 0 -3.068309 2.067307 0.014676 6 1 0 -0.031609 0.315740 -1.646644 7 6 0 1.651006 -0.410395 -0.532398 8 6 0 -1.964514 0.244820 0.545142 9 8 0 1.531296 -1.595208 -0.759620 10 8 0 -1.578961 -0.164321 1.614875 11 8 0 2.766278 0.098909 0.090189 12 8 0 -2.351952 -0.600450 -0.467311 13 6 0 -2.123171 -2.022280 -0.239050 14 1 0 -1.054413 -2.222103 -0.395574 15 1 0 -2.431291 -2.305172 0.772627 16 1 0 -2.744577 -2.493152 -1.006576 17 6 0 3.739227 -0.886874 0.540715 18 1 0 4.616418 -0.273710 0.768904 19 1 0 3.341322 -1.384148 1.430915 20 1 0 3.940646 -1.614648 -0.253287 21 1 0 -0.943954 3.403083 -0.463223 22 1 0 1.029395 2.028773 0.744564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338919 0.000000 3 C 2.431072 3.021747 0.000000 4 C 1.476695 2.428497 1.338017 0.000000 5 H 2.152046 1.089280 4.056802 3.455278 0.000000 6 H 2.673737 2.988263 1.101060 2.134450 3.879372 7 C 3.806386 4.294987 1.472542 2.498452 5.358193 8 C 2.448708 1.491096 2.947019 2.797489 2.195727 9 O 4.695266 4.921056 2.383111 3.545055 5.930424 10 O 3.150943 2.428274 3.369185 3.152104 3.123933 11 O 4.347962 5.073034 2.378734 2.877106 6.158141 12 O 3.284117 2.346083 3.232022 3.568496 2.803998 13 C 4.530660 3.697724 3.847730 4.461053 4.205042 14 H 4.580445 4.039749 3.317839 4.162711 4.756377 15 H 4.979199 4.041587 4.510773 4.933838 4.483175 16 H 5.235581 4.349336 4.584145 5.287915 4.684608 17 C 5.737827 6.350675 3.709965 4.278978 7.439519 18 H 6.220073 6.984737 4.382712 4.749200 8.068721 19 H 5.906345 6.344697 4.047380 4.519185 7.416309 20 H 6.292116 6.845091 4.030574 4.864373 7.921746 21 H 1.090968 2.141424 3.224249 2.205418 2.554520 22 H 2.199306 3.180425 2.146326 1.094812 4.162379 6 7 8 9 10 6 H 0.000000 7 C 2.144763 0.000000 8 C 2.923197 3.829149 0.000000 9 O 2.623206 1.212330 4.160385 0.000000 10 O 3.641739 3.886389 1.208460 4.166457 0.000000 11 O 3.300269 1.375077 4.754857 2.262165 4.612489 12 O 2.759388 4.007995 1.374645 4.019279 2.263453 13 C 3.438357 4.114443 2.404136 3.715982 2.680524 14 H 3.008647 3.258880 2.792658 2.685409 2.924298 15 H 4.298899 4.685981 2.602324 4.307427 2.453383 16 H 3.957242 4.887113 3.242348 4.376115 3.695148 17 C 4.522170 2.395678 5.814930 2.658489 5.473483 18 H 5.271288 3.241256 6.605120 3.687915 6.253827 19 H 4.872130 2.767664 5.620501 2.849418 5.072574 20 H 4.631053 2.602035 6.242278 2.462056 6.004960 21 H 3.429948 4.613156 3.468857 5.585484 4.177092 22 H 3.126993 2.822512 3.490809 3.955719 3.517190 11 12 13 14 15 11 O 0.000000 12 O 5.195785 0.000000 13 C 5.339902 1.458096 0.000000 14 H 4.496748 2.078103 1.098487 0.000000 15 H 5.767152 2.109459 1.094740 1.807591 0.000000 16 H 6.187989 2.006810 1.094058 1.817538 1.816329 17 C 1.456493 6.180664 6.022034 5.063443 6.335664 18 H 2.005621 7.084713 7.035306 6.108238 7.334647 19 H 2.080307 6.052339 5.749494 4.833293 5.882575 20 H 2.105563 6.377397 6.077520 5.033872 6.490832 21 H 4.998965 4.243908 5.556561 5.626678 6.026913 22 H 2.677563 4.451399 5.226586 4.869509 5.546189 16 17 18 19 20 16 H 0.000000 17 C 6.856672 0.000000 18 H 7.890659 1.094306 0.000000 19 H 6.649017 1.094561 1.815819 0.000000 20 H 6.784647 1.095749 1.816496 1.802459 0.000000 21 H 6.188948 6.429915 6.778988 6.698427 7.005785 22 H 6.144686 3.985692 4.262482 4.179009 4.769236 21 22 21 H 0.000000 22 H 2.691019 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4148566 0.6130547 0.4951656 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.1775295305 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= 0.000160 0.000247 -0.000110 Rot= 1.000000 0.000016 -0.000031 -0.000019 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.218048284763 A.U. after 11 cycles NFock= 10 Conv=0.86D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.46D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.20D-03 Max=2.73D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.24D-04 Max=4.04D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.36D-05 Max=8.27D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.88D-05 Max=1.44D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.62D-06 Max=2.42D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.70D-07 Max=5.06D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.28D-07 Max=1.01D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=2.06D-08 Max=1.89D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.35D-09 Max=2.03D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000288341 -0.000241985 0.000013596 2 6 0.000072152 0.000310851 0.000434526 3 6 -0.000458683 -0.001134365 0.000271074 4 6 0.000160878 -0.000554263 -0.000372871 5 1 0.000025427 0.000066458 0.000065431 6 1 -0.000086652 -0.000152739 0.000111458 7 6 0.000239350 -0.000568307 -0.000117910 8 6 -0.000531754 0.000253541 0.000412508 9 8 0.001605551 -0.000741595 -0.000542055 10 8 -0.002010123 0.000028533 0.000807683 11 8 -0.000160567 0.000253311 -0.000037515 12 8 0.000177534 0.000726954 -0.000148391 13 6 -0.000242937 0.000455500 -0.000405274 14 1 -0.000024620 0.000021455 -0.000033427 15 1 -0.000029947 0.000024079 -0.000041448 16 1 -0.000024645 0.000062570 -0.000043870 17 6 0.000681298 0.000937463 -0.000195008 18 1 0.000015360 0.000128773 -0.000029690 19 1 0.000101518 0.000057821 -0.000014249 20 1 0.000090877 0.000093510 -0.000017017 21 1 0.000049500 -0.000021667 -0.000004093 22 1 0.000062143 -0.000005896 -0.000113457 ------------------------------------------------------------------- Cartesian Forces: Max 0.002010123 RMS 0.000462538 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 12 Maximum DWI gradient std dev = 0.005603107 at pt 48 Point Number: 74 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17346 NET REACTION COORDINATE UP TO THIS POINT = 12.83546 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.941196 2.349851 -0.172432 2 6 0 -2.059916 1.662730 0.090032 3 6 0 0.622211 0.600126 -0.811037 4 6 0 0.365286 1.672288 -0.052896 5 1 0 -3.066537 2.073170 0.020276 6 1 0 -0.040269 0.301962 -1.638486 7 6 0 1.652763 -0.414361 -0.533197 8 6 0 -1.968401 0.246721 0.547964 9 8 0 1.539997 -1.599367 -0.762623 10 8 0 -1.589900 -0.164218 1.619415 11 8 0 2.765401 0.100344 0.090007 12 8 0 -2.350924 -0.596541 -0.468199 13 6 0 -2.124993 -2.019018 -0.241910 14 1 0 -1.056585 -2.220409 -0.398338 15 1 0 -2.434020 -2.303089 0.769191 16 1 0 -2.746857 -2.487802 -1.010375 17 6 0 3.744174 -0.880118 0.539245 18 1 0 4.618355 -0.262274 0.766398 19 1 0 3.350006 -1.379461 1.429944 20 1 0 3.948597 -1.606837 -0.254968 21 1 0 -0.939647 3.401358 -0.463567 22 1 0 1.035608 2.028981 0.735908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338864 0.000000 3 C 2.431788 3.022392 0.000000 4 C 1.476576 2.429429 1.338028 0.000000 5 H 2.151922 1.089318 4.058054 3.455933 0.000000 6 H 2.674852 2.986375 1.101114 2.134564 3.879042 7 C 3.807840 4.299617 1.472555 2.498477 5.363389 8 C 2.448934 1.491026 2.946701 2.799888 2.195512 9 O 4.701166 4.932308 2.383788 3.547870 5.943115 10 O 3.154692 2.428511 3.374130 3.161034 3.121475 11 O 4.343733 5.071955 2.378010 2.872626 6.156981 12 O 3.279640 2.345339 3.223210 3.563406 2.806789 13 C 4.526944 3.697255 3.838092 4.456788 4.207285 14 H 4.577295 4.040291 3.308186 4.158622 4.759198 15 H 4.976448 4.040907 4.501814 4.931082 4.484706 16 H 5.231200 4.348529 4.574457 5.282854 4.686886 17 C 5.735144 6.352584 3.709588 4.275779 7.441574 18 H 6.213952 6.983009 4.381918 4.743666 8.066509 19 H 5.906758 6.349609 4.047422 4.518909 7.421580 20 H 6.290650 6.849184 4.030478 4.861441 7.926558 21 H 1.091067 2.141098 3.225993 2.204810 2.553791 22 H 2.199044 3.183326 2.146057 1.094885 4.164334 6 7 8 9 10 6 H 0.000000 7 C 2.145026 0.000000 8 C 2.915700 3.836504 0.000000 9 O 2.622866 1.212267 4.175468 0.000000 10 O 3.637663 3.900150 1.208363 4.186885 0.000000 11 O 3.301533 1.375234 4.758154 2.262214 4.623606 12 O 2.741533 4.008357 1.374773 4.028847 2.263667 13 C 3.418106 4.114755 2.404579 3.725507 2.681630 14 H 2.988849 3.258920 2.795287 2.694556 2.929790 15 H 4.279397 4.686716 2.601398 4.316769 2.451568 16 H 3.937375 4.887076 3.242226 4.384953 3.695048 17 C 4.523476 2.396051 5.822659 2.659055 5.489228 18 H 5.273007 3.241422 6.610003 3.688091 6.267350 19 H 4.872002 2.768749 5.630969 2.851638 5.090715 20 H 4.633432 2.601974 6.252299 2.461529 6.022409 21 H 3.434468 4.613583 3.468899 5.589751 4.180308 22 H 3.126955 2.821600 3.497977 3.957892 3.533270 11 12 13 14 15 11 O 0.000000 12 O 5.193652 0.000000 13 C 5.340208 1.457975 0.000000 14 H 4.497995 2.077773 1.098419 0.000000 15 H 5.768168 2.109584 1.094770 1.807565 0.000000 16 H 6.188241 2.006885 1.094079 1.817445 1.816271 17 C 1.456406 6.184301 6.029462 5.071758 6.344115 18 H 2.005601 7.085677 7.040993 6.115214 7.341725 19 H 2.080148 6.059415 5.760186 4.844363 5.894458 20 H 2.105571 6.383583 6.087575 5.044688 6.501652 21 H 4.993047 4.239684 5.552896 5.623362 6.024413 22 H 2.670021 4.451049 5.227985 4.870431 5.550338 16 17 18 19 20 16 H 0.000000 17 C 6.864360 0.000000 18 H 7.896597 1.094314 0.000000 19 H 6.659978 1.094557 1.815794 0.000000 20 H 6.795281 1.095757 1.816484 1.802481 0.000000 21 H 6.184433 6.424551 6.769520 6.696472 7.001462 22 H 6.144743 3.979681 4.252864 4.177990 4.763036 21 22 21 H 0.000000 22 H 2.687712 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4159713 0.6115940 0.4945421 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.0919577137 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= 0.000155 0.000245 -0.000107 Rot= 1.000000 0.000018 -0.000032 -0.000019 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.218229845694 A.U. after 11 cycles NFock= 10 Conv=0.86D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.47D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.21D-03 Max=2.74D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.24D-04 Max=4.03D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.36D-05 Max=8.26D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.87D-05 Max=1.46D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.60D-06 Max=2.42D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.66D-07 Max=5.09D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.27D-07 Max=1.03D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=2.05D-08 Max=1.88D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.33D-09 Max=2.02D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000287879 -0.000235994 0.000016765 2 6 0.000079331 0.000300896 0.000420066 3 6 -0.000449353 -0.001111715 0.000284220 4 6 0.000163739 -0.000538550 -0.000364526 5 1 0.000025862 0.000064715 0.000063321 6 1 -0.000084540 -0.000149717 0.000113086 7 6 0.000234084 -0.000555478 -0.000111262 8 6 -0.000518787 0.000245680 0.000398624 9 8 0.001576355 -0.000712622 -0.000540065 10 8 -0.002002200 0.000029785 0.000784782 11 8 -0.000159902 0.000244570 -0.000032062 12 8 0.000205013 0.000704908 -0.000153636 13 6 -0.000257064 0.000438944 -0.000380134 14 1 -0.000026222 0.000017814 -0.000030092 15 1 -0.000032518 0.000025034 -0.000039060 16 1 -0.000026027 0.000061123 -0.000041412 17 6 0.000670090 0.000921382 -0.000206977 18 1 0.000014857 0.000126251 -0.000030852 19 1 0.000100902 0.000056612 -0.000015497 20 1 0.000088624 0.000092610 -0.000018691 21 1 0.000048618 -0.000020998 -0.000003167 22 1 0.000061259 -0.000005250 -0.000113431 ------------------------------------------------------------------- Cartesian Forces: Max 0.002002200 RMS 0.000455223 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 12 Maximum DWI gradient std dev = 0.005817606 at pt 48 Point Number: 75 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17346 NET REACTION COORDINATE UP TO THIS POINT = 13.00892 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.939017 2.348156 -0.172322 2 6 0 -2.059348 1.664911 0.093099 3 6 0 0.618957 0.591889 -0.808921 4 6 0 0.366461 1.668449 -0.055519 5 1 0 -3.064694 2.078978 0.025785 6 1 0 -0.048908 0.288208 -1.630087 7 6 0 1.654514 -0.418296 -0.533960 8 6 0 -1.972260 0.248600 0.550725 9 8 0 1.548679 -1.603433 -0.765665 10 8 0 -1.600971 -0.164108 1.623909 11 8 0 2.764517 0.101754 0.089852 12 8 0 -2.349736 -0.592690 -0.469128 13 6 0 -2.126947 -2.015825 -0.244634 14 1 0 -1.058917 -2.218999 -0.400859 15 1 0 -2.437017 -2.300896 0.765899 16 1 0 -2.749292 -2.482491 -1.014028 17 6 0 3.749122 -0.873374 0.537662 18 1 0 4.620282 -0.250874 0.763750 19 1 0 3.358774 -1.374815 1.428860 20 1 0 3.956485 -1.598978 -0.256818 21 1 0 -0.935349 3.399655 -0.463840 22 1 0 1.041868 2.029263 0.727150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338810 0.000000 3 C 2.432492 3.022968 0.000000 4 C 1.476455 2.430360 1.338040 0.000000 5 H 2.151791 1.089359 4.059243 3.456583 0.000000 6 H 2.675959 2.984384 1.101171 2.134681 3.878625 7 C 3.809257 4.304152 1.472567 2.498497 5.368483 8 C 2.449188 1.490954 2.946336 2.802342 2.195280 9 O 4.706988 4.943420 2.384468 3.550655 5.955648 10 O 3.158497 2.428745 3.379094 3.170100 3.118961 11 O 4.339495 5.070812 2.377278 2.868159 6.155746 12 O 3.275179 2.344609 3.214316 3.558308 2.809611 13 C 4.523354 3.696817 3.828653 4.452721 4.209502 14 H 4.574441 4.040992 3.298919 4.154903 4.762118 15 H 4.973725 4.040164 4.493021 4.928480 4.486094 16 H 5.226922 4.347723 4.564973 5.277969 4.689103 17 C 5.732449 6.354435 3.709207 4.272601 7.443553 18 H 6.207817 6.981222 4.381112 4.738142 8.064221 19 H 5.907225 6.354545 4.047491 4.518713 7.426860 20 H 6.289113 6.853150 4.030360 4.858484 7.931215 21 H 1.091167 2.140768 3.227770 2.204203 2.553043 22 H 2.198783 3.186269 2.145790 1.094957 4.166321 6 7 8 9 10 6 H 0.000000 7 C 2.145294 0.000000 8 C 2.908057 3.843798 0.000000 9 O 2.622559 1.212203 4.190456 0.000000 10 O 3.633453 3.913974 1.208267 4.207376 0.000000 11 O 3.302773 1.375391 4.761410 2.262263 4.634814 12 O 2.723531 4.008570 1.374902 4.038214 2.263877 13 C 3.397984 4.115246 2.405025 3.735206 2.682715 14 H 2.969379 3.259288 2.797990 2.703991 2.935317 15 H 4.259962 4.687690 2.600428 4.326421 2.449697 16 H 3.917700 4.887215 3.242080 4.393971 3.694895 17 C 4.524758 2.396426 5.830370 2.659624 5.505133 18 H 5.274694 3.241584 6.614868 3.688261 6.281035 19 H 4.871868 2.769855 5.641501 2.853883 5.109103 20 H 4.635785 2.601901 6.262243 2.460990 6.039975 21 H 3.439042 4.614006 3.468959 5.593959 4.183558 22 H 3.126920 2.820687 3.505261 3.960029 3.549598 11 12 13 14 15 11 O 0.000000 12 O 5.191367 0.000000 13 C 5.340640 1.457856 0.000000 14 H 4.499482 2.077439 1.098350 0.000000 15 H 5.769378 2.109710 1.094800 1.807537 0.000000 16 H 6.188615 2.006964 1.094101 1.817352 1.816214 17 C 1.456316 6.187769 6.037000 5.080234 6.352813 18 H 2.005580 7.086465 7.046772 6.122348 7.349018 19 H 2.079986 6.066397 5.771015 4.855566 5.906635 20 H 2.105578 6.389532 6.097709 5.055634 6.512719 21 H 4.987156 4.235486 5.549358 5.620365 6.021922 22 H 2.662510 4.450696 5.229578 4.871697 5.554675 16 17 18 19 20 16 H 0.000000 17 C 6.872145 0.000000 18 H 7.902609 1.094322 0.000000 19 H 6.671065 1.094554 1.815769 0.000000 20 H 6.805983 1.095765 1.816472 1.802503 0.000000 21 H 6.180027 6.419194 6.760057 6.694578 6.997087 22 H 6.144958 3.973717 4.243279 4.177104 4.756818 21 22 21 H 0.000000 22 H 2.684366 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4170713 0.6101442 0.4939115 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.0066619987 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= 0.000151 0.000243 -0.000105 Rot= 1.000000 0.000019 -0.000034 -0.000018 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.218408482718 A.U. after 11 cycles NFock= 10 Conv=0.85D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.47D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.21D-03 Max=2.76D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=4.02D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.37D-05 Max=8.25D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.87D-05 Max=1.47D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.60D-06 Max=2.41D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.63D-07 Max=5.12D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.27D-07 Max=1.06D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=2.04D-08 Max=1.87D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.32D-09 Max=2.01D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000286838 -0.000230679 0.000019217 2 6 0.000085492 0.000291161 0.000406020 3 6 -0.000438495 -0.001088500 0.000295696 4 6 0.000165764 -0.000523964 -0.000355994 5 1 0.000026216 0.000063020 0.000061255 6 1 -0.000082147 -0.000146524 0.000114232 7 6 0.000229770 -0.000542453 -0.000104905 8 6 -0.000506939 0.000238129 0.000385523 9 8 0.001547494 -0.000683764 -0.000537725 10 8 -0.001993733 0.000031512 0.000762053 11 8 -0.000157741 0.000235703 -0.000026614 12 8 0.000229247 0.000683203 -0.000157079 13 6 -0.000270378 0.000422944 -0.000356091 14 1 -0.000027748 0.000014439 -0.000026850 15 1 -0.000034983 0.000025855 -0.000036840 16 1 -0.000027222 0.000059723 -0.000039135 17 6 0.000659499 0.000904754 -0.000218352 18 1 0.000014430 0.000123672 -0.000031923 19 1 0.000100284 0.000055373 -0.000016715 20 1 0.000086429 0.000091642 -0.000020299 21 1 0.000047744 -0.000020415 -0.000002399 22 1 0.000060180 -0.000004830 -0.000113077 ------------------------------------------------------------------- Cartesian Forces: Max 0.001993733 RMS 0.000447984 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 12 Maximum DWI gradient std dev = 0.006017397 at pt 48 Point Number: 76 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17347 NET REACTION COORDINATE UP TO THIS POINT = 13.18239 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.936814 2.346468 -0.172194 2 6 0 -2.058726 1.667059 0.096110 3 6 0 0.615739 0.583690 -0.806692 4 6 0 0.367667 1.664655 -0.058118 5 1 0 -3.062783 2.084733 0.031202 6 1 0 -0.057492 0.274499 -1.621475 7 6 0 1.656265 -0.422196 -0.534688 8 6 0 -1.976099 0.250457 0.553428 9 8 0 1.557343 -1.607404 -0.768742 10 8 0 -1.612175 -0.163988 1.628358 11 8 0 2.763633 0.103138 0.089725 12 8 0 -2.348401 -0.588897 -0.470091 13 6 0 -2.129031 -2.012698 -0.247225 14 1 0 -1.061408 -2.217860 -0.403135 15 1 0 -2.440282 -2.298602 0.762744 16 1 0 -2.751872 -2.477216 -1.017546 17 6 0 3.754076 -0.866645 0.535970 18 1 0 4.622206 -0.239518 0.760962 19 1 0 3.367630 -1.370214 1.427663 20 1 0 3.964312 -1.591075 -0.258838 21 1 0 -0.931058 3.397967 -0.464054 22 1 0 1.048153 2.029598 0.718312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338757 0.000000 3 C 2.433186 3.023491 0.000000 4 C 1.476331 2.431290 1.338054 0.000000 5 H 2.151655 1.089401 4.060384 3.457228 0.000000 6 H 2.677066 2.982325 1.101231 2.134802 3.878152 7 C 3.810638 4.308602 1.472579 2.498510 5.373485 8 C 2.449471 1.490882 2.945945 2.804850 2.195033 9 O 4.712727 4.954395 2.385152 3.553405 5.968027 10 O 3.162355 2.428976 3.384093 3.179294 3.116395 11 O 4.335256 5.069619 2.376540 2.863712 6.154451 12 O 3.270732 2.343893 3.205368 3.553202 2.812461 13 C 4.519883 3.696408 3.819423 4.448841 4.211693 14 H 4.571865 4.041841 3.290040 4.151531 4.765129 15 H 4.971037 4.039363 4.484417 4.926033 4.487348 16 H 5.222737 4.346918 4.555700 5.273245 4.691259 17 C 5.729750 6.356241 3.708823 4.269448 7.445467 18 H 6.201678 6.979392 4.380296 4.732639 8.061870 19 H 5.907750 6.359512 4.047590 4.518601 7.432158 20 H 6.287511 6.856997 4.030222 4.855505 7.935726 21 H 1.091268 2.140435 3.229572 2.203597 2.552276 22 H 2.198522 3.189242 2.145523 1.095029 4.168327 6 7 8 9 10 6 H 0.000000 7 C 2.145565 0.000000 8 C 2.900317 3.851042 0.000000 9 O 2.622289 1.212140 4.205353 0.000000 10 O 3.629150 3.927866 1.208172 4.227929 0.000000 11 O 3.303984 1.375548 4.764639 2.262311 4.646121 12 O 2.705440 4.008654 1.375032 4.047393 2.264081 13 C 3.378034 4.115920 2.405473 3.745077 2.683781 14 H 2.950263 3.259978 2.800760 2.713703 2.940867 15 H 4.240641 4.688915 2.599419 4.336383 2.447780 16 H 3.898249 4.887527 3.241910 4.403159 3.694691 17 C 4.526016 2.396801 5.838076 2.660194 5.521203 18 H 5.276342 3.241742 6.619726 3.688426 6.294885 19 H 4.871733 2.770980 5.652106 2.856150 5.127740 20 H 4.638108 2.601817 6.272121 2.460440 6.057664 21 H 3.443661 4.614421 3.469035 5.598099 4.186840 22 H 3.126888 2.819770 3.512639 3.962119 3.566139 11 12 13 14 15 11 O 0.000000 12 O 5.188949 0.000000 13 C 5.341204 1.457739 0.000000 14 H 4.501208 2.077102 1.098280 0.000000 15 H 5.770792 2.109838 1.094831 1.807508 0.000000 16 H 6.189108 2.007048 1.094122 1.817260 1.816157 17 C 1.456224 6.191084 6.044649 5.088869 6.361760 18 H 2.005559 7.087095 7.052646 6.129635 7.356532 19 H 2.079821 6.073297 5.781982 4.866898 5.919110 20 H 2.105584 6.395259 6.107924 5.066709 6.524036 21 H 4.981296 4.231310 5.545940 5.617670 6.019443 22 H 2.655041 4.450325 5.231340 4.873273 5.559179 16 17 18 19 20 16 H 0.000000 17 C 6.880022 0.000000 18 H 7.908692 1.094331 0.000000 19 H 6.682275 1.094550 1.815744 0.000000 20 H 6.816745 1.095773 1.816459 1.802525 0.000000 21 H 6.175718 6.413848 6.750608 6.692747 6.992661 22 H 6.145304 3.967807 4.233741 4.176347 4.750588 21 22 21 H 0.000000 22 H 2.680988 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4181596 0.6087024 0.4932727 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 418.9214405307 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= 0.000147 0.000241 -0.000103 Rot= 1.000000 0.000021 -0.000036 -0.000018 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.218584206544 A.U. after 11 cycles NFock= 10 Conv=0.79D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.57D-02 Max=1.48D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.21D-03 Max=2.77D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=4.02D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.37D-05 Max=8.28D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.87D-05 Max=1.48D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.59D-06 Max=2.41D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.59D-07 Max=5.15D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.26D-07 Max=1.08D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=2.03D-08 Max=1.85D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.30D-09 Max=1.99D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000285268 -0.000226013 0.000021040 2 6 0.000090710 0.000281604 0.000392313 3 6 -0.000426104 -0.001064653 0.000305406 4 6 0.000167005 -0.000510455 -0.000347155 5 1 0.000026496 0.000061368 0.000059220 6 1 -0.000079486 -0.000143154 0.000114869 7 6 0.000226376 -0.000529213 -0.000098876 8 6 -0.000496131 0.000230857 0.000373134 9 8 0.001518867 -0.000655026 -0.000535015 10 8 -0.001984704 0.000033694 0.000739494 11 8 -0.000154142 0.000226742 -0.000021205 12 8 0.000250344 0.000661756 -0.000158824 13 6 -0.000282995 0.000407443 -0.000333023 14 1 -0.000029207 0.000011313 -0.000023690 15 1 -0.000037350 0.000026550 -0.000034771 16 1 -0.000028252 0.000058363 -0.000037020 17 6 0.000649480 0.000887615 -0.000229117 18 1 0.000014075 0.000121041 -0.000032901 19 1 0.000099658 0.000054107 -0.000017901 20 1 0.000084293 0.000090609 -0.000021839 21 1 0.000046879 -0.000019915 -0.000001776 22 1 0.000058919 -0.000004631 -0.000112364 ------------------------------------------------------------------- Cartesian Forces: Max 0.001984704 RMS 0.000440787 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 12 Maximum DWI gradient std dev = 0.006199742 at pt 48 Point Number: 77 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17347 NET REACTION COORDINATE UP TO THIS POINT = 13.35585 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.934590 2.344784 -0.172052 2 6 0 -2.058055 1.669172 0.099068 3 6 0 0.612567 0.575536 -0.804359 4 6 0 0.368898 1.660899 -0.060692 5 1 0 -3.060810 2.090437 0.036527 6 1 0 -0.065989 0.260855 -1.612680 7 6 0 1.658023 -0.426060 -0.535383 8 6 0 -1.979924 0.252293 0.556078 9 8 0 1.565991 -1.611276 -0.771856 10 8 0 -1.623512 -0.163854 1.632761 11 8 0 2.762757 0.104493 0.089626 12 8 0 -2.346931 -0.585163 -0.471077 13 6 0 -2.131246 -2.009637 -0.249684 14 1 0 -1.064055 -2.216980 -0.405166 15 1 0 -2.443816 -2.296217 0.759720 16 1 0 -2.754588 -2.471976 -1.020939 17 6 0 3.759040 -0.859936 0.534167 18 1 0 4.624131 -0.228211 0.758039 19 1 0 3.376575 -1.365662 1.426352 20 1 0 3.972082 -1.583132 -0.261028 21 1 0 -0.926774 3.396289 -0.464218 22 1 0 1.054443 2.029964 0.709415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338705 0.000000 3 C 2.433875 3.023978 0.000000 4 C 1.476205 2.432220 1.338069 0.000000 5 H 2.151513 1.089446 4.061491 3.457868 0.000000 6 H 2.678178 2.980229 1.101292 2.134928 3.877655 7 C 3.811985 4.312976 1.472590 2.498514 5.378403 8 C 2.449779 1.490808 2.945553 2.807408 2.194771 9 O 4.718378 4.965235 2.385838 3.556110 5.980255 10 O 3.166264 2.429203 3.389144 3.188605 3.113779 11 O 4.331023 5.068387 2.375797 2.859294 6.153108 12 O 3.266299 2.343190 3.196393 3.548089 2.815337 13 C 4.516525 3.696027 3.810419 4.445140 4.213860 14 H 4.569551 4.042829 3.281549 4.148489 4.768225 15 H 4.968385 4.038512 4.476023 4.923738 4.488477 16 H 5.218638 4.346111 4.546643 5.268671 4.693359 17 C 5.727053 6.358010 3.708439 4.266325 7.447328 18 H 6.195543 6.977530 4.379469 4.727163 8.059469 19 H 5.908337 6.364519 4.047723 4.518572 7.437483 20 H 6.285848 6.860737 4.030062 4.852506 7.940102 21 H 1.091368 2.140099 3.231395 2.202993 2.551491 22 H 2.198260 3.192231 2.145257 1.095101 4.170341 6 7 8 9 10 6 H 0.000000 7 C 2.145842 0.000000 8 C 2.892531 3.858252 0.000000 9 O 2.622064 1.212076 4.220167 0.000000 10 O 3.624796 3.941836 1.208079 4.248546 0.000000 11 O 3.305162 1.375704 4.767856 2.262358 4.657536 12 O 2.687322 4.008629 1.375163 4.056394 2.264281 13 C 3.358300 4.116782 2.405925 3.755118 2.684828 14 H 2.931535 3.260990 2.803590 2.723688 2.946432 15 H 4.221488 4.690401 2.598378 4.346656 2.445827 16 H 3.879058 4.888012 3.241717 4.412510 3.694439 17 C 4.527247 2.397177 5.845788 2.660765 5.537445 18 H 5.277946 3.241895 6.624592 3.688586 6.308909 19 H 4.871603 2.772124 5.662794 2.858436 5.146632 20 H 4.640395 2.601722 6.281945 2.459881 6.075481 21 H 3.448313 4.614823 3.469127 5.602163 4.190153 22 H 3.126858 2.818845 3.520087 3.964149 3.582855 11 12 13 14 15 11 O 0.000000 12 O 5.186418 0.000000 13 C 5.341904 1.457622 0.000000 14 H 4.503171 2.076763 1.098209 0.000000 15 H 5.772420 2.109966 1.094863 1.807478 0.000000 16 H 6.189721 2.007136 1.094142 1.817168 1.816100 17 C 1.456131 6.194263 6.052413 5.097662 6.370965 18 H 2.005537 7.087584 7.058619 6.137076 7.364273 19 H 2.079654 6.080126 5.793090 4.878359 5.931887 20 H 2.105589 6.400781 6.118223 5.077914 6.535607 21 H 4.975471 4.227156 5.542636 5.615258 6.016981 22 H 2.647625 4.449921 5.233246 4.875126 5.563829 16 17 18 19 20 16 H 0.000000 17 C 6.887987 0.000000 18 H 7.914842 1.094339 0.000000 19 H 6.693603 1.094546 1.815718 0.000000 20 H 6.827561 1.095781 1.816446 1.802546 0.000000 21 H 6.171497 6.408516 6.741177 6.690982 6.988184 22 H 6.145755 3.961954 4.224263 4.175712 4.744349 21 22 21 H 0.000000 22 H 2.677588 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4192391 0.6072660 0.4926245 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 418.8360758187 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= 0.000143 0.000239 -0.000101 Rot= 1.000000 0.000022 -0.000037 -0.000017 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.218757013359 A.U. after 11 cycles NFock= 10 Conv=0.80D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.57D-02 Max=1.49D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.21D-03 Max=2.79D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=4.01D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.38D-05 Max=8.30D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.86D-05 Max=1.50D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.58D-06 Max=2.41D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.56D-07 Max=5.18D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.26D-07 Max=1.11D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=2.02D-08 Max=1.84D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.28D-09 Max=1.98D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000283212 -0.000221965 0.000022315 2 6 0.000095055 0.000272190 0.000378876 3 6 -0.000412184 -0.001040120 0.000313268 4 6 0.000167511 -0.000497968 -0.000337896 5 1 0.000026704 0.000059752 0.000057202 6 1 -0.000076570 -0.000139608 0.000114975 7 6 0.000223872 -0.000515734 -0.000093209 8 6 -0.000486280 0.000223814 0.000361386 9 8 0.001490392 -0.000626414 -0.000531914 10 8 -0.001975086 0.000036321 0.000717090 11 8 -0.000149157 0.000217721 -0.000015873 12 8 0.000268394 0.000640494 -0.000158969 13 6 -0.000295021 0.000392387 -0.000310812 14 1 -0.000030609 0.000008417 -0.000020606 15 1 -0.000039627 0.000027132 -0.000032838 16 1 -0.000029133 0.000057034 -0.000035047 17 6 0.000639991 0.000869994 -0.000239255 18 1 0.000013787 0.000118359 -0.000033784 19 1 0.000099019 0.000052816 -0.000019054 20 1 0.000082213 0.000089514 -0.000023307 21 1 0.000046026 -0.000019493 -0.000001283 22 1 0.000057492 -0.000004641 -0.000111267 ------------------------------------------------------------------- Cartesian Forces: Max 0.001975086 RMS 0.000433601 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 12 Maximum DWI gradient std dev = 0.006362875 at pt 48 Point Number: 78 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17347 NET REACTION COORDINATE UP TO THIS POINT = 13.52932 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.932347 2.343100 -0.171898 2 6 0 -2.057341 1.671251 0.101971 3 6 0 0.609454 0.567435 -0.801932 4 6 0 0.370151 1.657173 -0.063235 5 1 0 -3.058780 2.096092 0.041757 6 1 0 -0.074366 0.247300 -1.603734 7 6 0 1.659795 -0.429884 -0.536046 8 6 0 -1.983743 0.254110 0.558677 9 8 0 1.574622 -1.615049 -0.775004 10 8 0 -1.634987 -0.163704 1.637116 11 8 0 2.761899 0.105819 0.089556 12 8 0 -2.345339 -0.581487 -0.472080 13 6 0 -2.133591 -2.006639 -0.252014 14 1 0 -1.066857 -2.216348 -0.406950 15 1 0 -2.447621 -2.293747 0.756821 16 1 0 -2.757431 -2.466769 -1.024216 17 6 0 3.764018 -0.853250 0.532257 18 1 0 4.626063 -0.216961 0.754985 19 1 0 3.385611 -1.361161 1.424926 20 1 0 3.979799 -1.575154 -0.263387 21 1 0 -0.922495 3.394614 -0.464344 22 1 0 1.060717 2.030339 0.700485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338655 0.000000 3 C 2.434559 3.024442 0.000000 4 C 1.476077 2.433148 1.338084 0.000000 5 H 2.151366 1.089493 4.062579 3.458502 0.000000 6 H 2.679302 2.978129 1.101355 2.135059 3.877164 7 C 3.813298 4.317283 1.472602 2.498508 5.383248 8 C 2.450112 1.490733 2.945183 2.810013 2.194495 9 O 4.723936 4.975943 2.386527 3.558765 5.992335 10 O 3.170221 2.429427 3.394265 3.198025 3.111115 11 O 4.326805 5.067130 2.375049 2.854909 6.151729 12 O 3.261880 2.342499 3.187417 3.542970 2.818236 13 C 4.513273 3.695672 3.801654 4.441608 4.216003 14 H 4.567483 4.043944 3.273451 4.145757 4.771398 15 H 4.965775 4.037618 4.467862 4.921596 4.489490 16 H 5.214615 4.345300 4.537811 5.264234 4.695404 17 C 5.724363 6.359754 3.708056 4.263235 7.449146 18 H 6.189423 6.975648 4.378632 4.721722 8.057029 19 H 5.908990 6.369573 4.047892 4.518625 7.442844 20 H 6.284128 6.864379 4.029881 4.849491 7.944354 21 H 1.091469 2.139760 3.233230 2.202390 2.550688 22 H 2.197994 3.195223 2.144990 1.095172 4.172350 6 7 8 9 10 6 H 0.000000 7 C 2.146124 0.000000 8 C 2.884751 3.865441 0.000000 9 O 2.621888 1.212011 4.234905 0.000000 10 O 3.620438 3.955891 1.207986 4.269228 0.000000 11 O 3.306304 1.375859 4.771077 2.262405 4.669067 12 O 2.669241 4.008513 1.375294 4.065232 2.264476 13 C 3.338832 4.117840 2.406379 3.765329 2.685857 14 H 2.913227 3.262323 2.806471 2.733941 2.952003 15 H 4.202557 4.692159 2.597311 4.357242 2.443845 16 H 3.860162 4.888670 3.241501 4.422015 3.694141 17 C 4.528450 2.397554 5.853521 2.661338 5.553867 18 H 5.279501 3.242044 6.629479 3.688741 6.323112 19 H 4.871485 2.773289 5.673575 2.860740 5.165785 20 H 4.642642 2.601616 6.291727 2.459313 6.093433 21 H 3.452987 4.615208 3.469234 5.606142 4.193496 22 H 3.126830 2.817907 3.527582 3.966108 3.599711 11 12 13 14 15 11 O 0.000000 12 O 5.183792 0.000000 13 C 5.342749 1.457507 0.000000 14 H 4.505369 2.076422 1.098137 0.000000 15 H 5.774276 2.110094 1.094894 1.807447 0.000000 16 H 6.190452 2.007228 1.094163 1.817077 1.816043 17 C 1.456036 6.197322 6.060295 5.106613 6.380433 18 H 2.005516 7.087949 7.064696 6.144671 7.372250 19 H 2.079485 6.086897 5.804340 4.889948 5.944972 20 H 2.105593 6.406114 6.128609 5.089251 6.547437 21 H 4.969682 4.223023 5.539438 5.613112 6.014542 22 H 2.640271 4.449468 5.235270 4.877226 5.568603 16 17 18 19 20 16 H 0.000000 17 C 6.896039 0.000000 18 H 7.921060 1.094347 0.000000 19 H 6.705046 1.094542 1.815692 0.000000 20 H 6.838429 1.095790 1.816433 1.802568 0.000000 21 H 6.167355 6.403200 6.731771 6.689284 6.983657 22 H 6.146286 3.956163 4.214857 4.175191 4.738108 21 22 21 H 0.000000 22 H 2.674174 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4203128 0.6058318 0.4919658 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 418.7503352038 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= 0.000139 0.000237 -0.000100 Rot= 1.000000 0.000023 -0.000038 -0.000017 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.218926887023 A.U. after 11 cycles NFock= 10 Conv=0.78D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.57D-02 Max=1.50D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.21D-03 Max=2.80D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=4.00D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.38D-05 Max=8.33D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.86D-05 Max=1.51D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.58D-06 Max=2.42D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.52D-07 Max=5.21D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.25D-07 Max=1.13D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=2.01D-08 Max=1.82D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.27D-09 Max=1.96D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000280711 -0.000218503 0.000023126 2 6 0.000098593 0.000262882 0.000365642 3 6 -0.000396757 -0.001014865 0.000319218 4 6 0.000167335 -0.000486435 -0.000328112 5 1 0.000026848 0.000058166 0.000055192 6 1 -0.000073421 -0.000135887 0.000114532 7 6 0.000222227 -0.000502000 -0.000087935 8 6 -0.000477321 0.000216974 0.000350209 9 8 0.001462002 -0.000597938 -0.000528404 10 8 -0.001964837 0.000039379 0.000694824 11 8 -0.000142828 0.000208678 -0.000010660 12 8 0.000283476 0.000619344 -0.000157613 13 6 -0.000306554 0.000377725 -0.000289348 14 1 -0.000031963 0.000005738 -0.000017592 15 1 -0.000041821 0.000027609 -0.000031026 16 1 -0.000029883 0.000055729 -0.000033201 17 6 0.000630983 0.000851912 -0.000248743 18 1 0.000013562 0.000115628 -0.000034569 19 1 0.000098359 0.000051503 -0.000020172 20 1 0.000080188 0.000088357 -0.000024697 21 1 0.000045186 -0.000019146 -0.000000907 22 1 0.000055914 -0.000004850 -0.000109762 ------------------------------------------------------------------- Cartesian Forces: Max 0.001964837 RMS 0.000426400 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 12 Maximum DWI gradient std dev = 0.006504517 at pt 48 Point Number: 79 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17347 NET REACTION COORDINATE UP TO THIS POINT = 13.70279 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.930088 2.341409 -0.171737 2 6 0 -2.056588 1.673295 0.104819 3 6 0 0.606415 0.559394 -0.799424 4 6 0 0.371421 1.653470 -0.065743 5 1 0 -3.056696 2.101700 0.046891 6 1 0 -0.082591 0.233855 -1.594671 7 6 0 1.661588 -0.433666 -0.536681 8 6 0 -1.987562 0.255909 0.561228 9 8 0 1.583238 -1.618719 -0.778185 10 8 0 -1.646601 -0.163535 1.641424 11 8 0 2.761065 0.107115 0.089515 12 8 0 -2.343639 -0.577870 -0.473092 13 6 0 -2.136069 -2.003705 -0.254217 14 1 0 -1.069815 -2.215953 -0.408487 15 1 0 -2.451702 -2.291201 0.754042 16 1 0 -2.760396 -2.461595 -1.027385 17 6 0 3.769016 -0.846592 0.530239 18 1 0 4.628009 -0.205770 0.751804 19 1 0 3.394743 -1.356715 1.423384 20 1 0 3.987467 -1.567144 -0.265913 21 1 0 -0.918219 3.392936 -0.464441 22 1 0 1.066956 2.030698 0.691549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338605 0.000000 3 C 2.435243 3.024899 0.000000 4 C 1.475947 2.434074 1.338100 0.000000 5 H 2.151213 1.089542 4.063660 3.459130 0.000000 6 H 2.680443 2.976058 1.101418 2.135194 3.876709 7 C 3.814578 4.321532 1.472615 2.498489 5.388027 8 C 2.450469 1.490656 2.944859 2.812663 2.194204 9 O 4.729397 4.986520 2.387218 3.561361 6.004269 10 O 3.174222 2.429648 3.399477 3.207545 3.108407 11 O 4.322607 5.065860 2.374297 2.850564 6.150327 12 O 3.257473 2.341821 3.178471 3.537847 2.821157 13 C 4.510122 3.695342 3.793144 4.438238 4.218123 14 H 4.565646 4.045177 3.265751 4.143316 4.774640 15 H 4.963209 4.036686 4.459958 4.919604 4.490396 16 H 5.210662 4.344484 4.529211 5.259923 4.697395 17 C 5.721687 6.361484 3.707674 4.260183 7.450932 18 H 6.183324 6.973759 4.377786 4.716323 8.054564 19 H 5.909712 6.374683 4.048101 4.518759 7.448250 20 H 6.282356 6.867932 4.029679 4.846464 7.948490 21 H 1.091570 2.139418 3.235070 2.201789 2.549869 22 H 2.197724 3.198206 2.144722 1.095245 4.174342 6 7 8 9 10 6 H 0.000000 7 C 2.146413 0.000000 8 C 2.877030 3.872624 0.000000 9 O 2.621767 1.211946 4.249573 0.000000 10 O 3.616124 3.970041 1.207895 4.289980 0.000000 11 O 3.307404 1.376014 4.774318 2.262450 4.680725 12 O 2.651259 4.008326 1.375426 4.073918 2.264666 13 C 3.319678 4.119103 2.406836 3.775712 2.686867 14 H 2.895376 3.263977 2.809397 2.744459 2.957573 15 H 4.183903 4.694205 2.596223 4.368145 2.441843 16 H 3.841601 4.889502 3.241264 4.431670 3.693800 17 C 4.529623 2.397932 5.861285 2.661913 5.570476 18 H 5.281001 3.242188 6.634399 3.688892 6.337502 19 H 4.871387 2.774472 5.684459 2.863058 5.185206 20 H 4.644843 2.601500 6.301481 2.458740 6.111528 21 H 3.457671 4.615572 3.469356 5.610027 4.196867 22 H 3.126804 2.816952 3.535101 3.967985 3.616671 11 12 13 14 15 11 O 0.000000 12 O 5.181094 0.000000 13 C 5.343747 1.457393 0.000000 14 H 4.507803 2.076082 1.098065 0.000000 15 H 5.776370 2.110222 1.094926 1.807415 0.000000 16 H 6.191306 2.007323 1.094183 1.816986 1.815987 17 C 1.455940 6.200277 6.068303 5.115725 6.390173 18 H 2.005493 7.088208 7.070884 6.152423 7.380470 19 H 2.079315 6.093623 5.815738 4.901664 5.958372 20 H 2.105596 6.411278 6.139089 5.100724 6.559532 21 H 4.963932 4.218910 5.536342 5.611216 6.012128 22 H 2.632987 4.448952 5.237389 4.879540 5.573479 16 17 18 19 20 16 H 0.000000 17 C 6.904176 0.000000 18 H 7.927344 1.094355 0.000000 19 H 6.716603 1.094538 1.815665 0.000000 20 H 6.849346 1.095798 1.816420 1.802589 0.000000 21 H 6.163283 6.397903 6.722394 6.687653 6.979080 22 H 6.146873 3.950436 4.205534 4.174774 4.731868 21 22 21 H 0.000000 22 H 2.670754 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4213832 0.6043971 0.4912952 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 418.6639716244 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= 0.000136 0.000235 -0.000099 Rot= 1.000000 0.000024 -0.000039 -0.000016 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.219093801550 A.U. after 11 cycles NFock= 10 Conv=0.73D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.57D-02 Max=1.51D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.21D-03 Max=2.82D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=3.99D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.38D-05 Max=8.35D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.86D-05 Max=1.52D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.57D-06 Max=2.43D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.49D-07 Max=5.24D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.25D-07 Max=1.15D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=2.01D-08 Max=1.81D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.25D-09 Max=1.94D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000277804 -0.000215590 0.000023549 2 6 0.000101382 0.000253648 0.000352551 3 6 -0.000379874 -0.000988862 0.000323212 4 6 0.000166530 -0.000475785 -0.000317710 5 1 0.000026930 0.000056606 0.000053176 6 1 -0.000070059 -0.000131998 0.000113535 7 6 0.000221414 -0.000487994 -0.000083079 8 6 -0.000469180 0.000210302 0.000339536 9 8 0.001433650 -0.000569615 -0.000524471 10 8 -0.001953909 0.000042856 0.000672673 11 8 -0.000135198 0.000199650 -0.000005611 12 8 0.000295663 0.000598248 -0.000154854 13 6 -0.000317683 0.000363409 -0.000268534 14 1 -0.000033277 0.000003261 -0.000014640 15 1 -0.000043937 0.000027991 -0.000029324 16 1 -0.000030515 0.000054439 -0.000031465 17 6 0.000622414 0.000833388 -0.000257561 18 1 0.000013397 0.000112850 -0.000035255 19 1 0.000097671 0.000050168 -0.000021253 20 1 0.000078213 0.000087140 -0.000026008 21 1 0.000044361 -0.000018868 -0.000000636 22 1 0.000054202 -0.000005241 -0.000107833 ------------------------------------------------------------------- Cartesian Forces: Max 0.001953909 RMS 0.000419163 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 12 Maximum DWI gradient std dev = 0.006623732 at pt 36 Point Number: 80 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17347 NET REACTION COORDINATE UP TO THIS POINT = 13.87625 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.927814 2.339708 -0.171571 2 6 0 -2.055801 1.675304 0.107613 3 6 0 0.603460 0.551421 -0.796846 4 6 0 0.372707 1.649782 -0.068212 5 1 0 -3.054562 2.107261 0.051925 6 1 0 -0.090631 0.220543 -1.585527 7 6 0 1.663410 -0.437402 -0.537289 8 6 0 -1.991388 0.257691 0.563735 9 8 0 1.591841 -1.622283 -0.781401 10 8 0 -1.658357 -0.163343 1.645684 11 8 0 2.760265 0.108380 0.089503 12 8 0 -2.341842 -0.574315 -0.474104 13 6 0 -2.138681 -2.000832 -0.256293 14 1 0 -1.072930 -2.215785 -0.409773 15 1 0 -2.456062 -2.288583 0.751379 16 1 0 -2.763476 -2.456451 -1.030452 17 6 0 3.774039 -0.839964 0.528115 18 1 0 4.629974 -0.194645 0.748499 19 1 0 3.403971 -1.352327 1.421725 20 1 0 3.995091 -1.559104 -0.268607 21 1 0 -0.913945 3.391248 -0.464517 22 1 0 1.073140 2.031018 0.682636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338556 0.000000 3 C 2.435927 3.025364 0.000000 4 C 1.475816 2.434998 1.338116 0.000000 5 H 2.151055 1.089593 4.064748 3.459753 0.000000 6 H 2.681605 2.974045 1.101481 2.135335 3.876318 7 C 3.815826 4.325732 1.472628 2.498457 5.392750 8 C 2.450849 1.490578 2.944605 2.815355 2.193900 9 O 4.734757 4.996971 2.387912 3.563894 6.016061 10 O 3.178266 2.429866 3.404800 3.217155 3.105656 11 O 4.318438 5.064590 2.373543 2.846266 6.148914 12 O 3.253080 2.341153 3.169582 3.532723 2.824097 13 C 4.507068 3.695033 3.784908 4.435023 4.220221 14 H 4.564024 4.046517 3.258457 4.141152 4.777945 15 H 4.960691 4.035721 4.452336 4.917762 4.491201 16 H 5.206772 4.343662 4.520855 5.255731 4.699335 17 C 5.719029 6.363209 3.707296 4.257170 7.452696 18 H 6.177255 6.971874 4.376930 4.710971 8.052085 19 H 5.910505 6.379854 4.048354 4.518974 7.453707 20 H 6.280537 6.871407 4.029455 4.843426 7.952520 21 H 1.091672 2.139073 3.236909 2.201189 2.549035 22 H 2.197448 3.201165 2.144452 1.095317 4.176306 6 7 8 9 10 6 H 0.000000 7 C 2.146709 0.000000 8 C 2.869422 3.879815 0.000000 9 O 2.621706 1.211881 4.264179 0.000000 10 O 3.611906 3.984297 1.207806 4.310804 0.000000 11 O 3.308461 1.376167 4.777593 2.262495 4.692521 12 O 2.633441 4.008090 1.375558 4.082466 2.264851 13 C 3.300891 4.120579 2.407294 3.786268 2.687860 14 H 2.878021 3.265956 2.812360 2.755241 2.963132 15 H 4.165586 4.696551 2.595119 4.379370 2.439828 16 H 3.823416 4.890511 3.241006 4.441469 3.693419 17 C 4.530765 2.398311 5.869094 2.662488 5.587281 18 H 5.282440 3.242327 6.639366 3.689038 6.352089 19 H 4.871317 2.775675 5.695454 2.865389 5.204902 20 H 4.646994 2.601373 6.311218 2.458162 6.129775 21 H 3.462352 4.615909 3.469491 5.613811 4.200264 22 H 3.126780 2.815978 3.542621 3.969769 3.633698 11 12 13 14 15 11 O 0.000000 12 O 5.178341 0.000000 13 C 5.344906 1.457281 0.000000 14 H 4.510477 2.075741 1.097992 0.000000 15 H 5.778718 2.110348 1.094958 1.807381 0.000000 16 H 6.192284 2.007421 1.094204 1.816896 1.815931 17 C 1.455842 6.203145 6.076443 5.125000 6.400195 18 H 2.005471 7.088380 7.077189 6.160334 7.388944 19 H 2.079143 6.100314 5.827288 4.913510 5.972095 20 H 2.105598 6.416289 6.149670 5.112338 6.571901 21 H 4.958223 4.214816 5.533341 5.609554 6.009743 22 H 2.625782 4.448360 5.239580 4.882040 5.578436 16 17 18 19 20 16 H 0.000000 17 C 6.912400 0.000000 18 H 7.933697 1.094363 0.000000 19 H 6.728274 1.094534 1.815639 0.000000 20 H 6.860312 1.095806 1.816406 1.802610 0.000000 21 H 6.159273 6.392626 6.713052 6.686090 6.974453 22 H 6.147494 3.944777 4.196305 4.174451 4.725636 21 22 21 H 0.000000 22 H 2.667338 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4224530 0.6029588 0.4906115 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 418.5767254360 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= 0.000133 0.000232 -0.000098 Rot= 1.000000 0.000025 -0.000040 -0.000016 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.219257723768 A.U. after 11 cycles NFock= 10 Conv=0.74D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.57D-02 Max=1.51D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.21D-03 Max=2.83D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=3.99D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.39D-05 Max=8.38D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.85D-05 Max=1.54D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.56D-06 Max=2.44D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.45D-07 Max=5.27D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.24D-07 Max=1.17D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=2.00D-08 Max=1.79D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.24D-09 Max=1.92D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000274528 -0.000213189 0.000023667 2 6 0.000103475 0.000244462 0.000339544 3 6 -0.000361600 -0.000962115 0.000325236 4 6 0.000165154 -0.000465938 -0.000306609 5 1 0.000026953 0.000055064 0.000051146 6 1 -0.000066513 -0.000127952 0.000111987 7 6 0.000221398 -0.000473701 -0.000078662 8 6 -0.000461784 0.000203768 0.000329300 9 8 0.001405304 -0.000541462 -0.000520109 10 8 -0.001942244 0.000046740 0.000650615 11 8 -0.000126311 0.000190673 -0.000000770 12 8 0.000305021 0.000577151 -0.000150799 13 6 -0.000328481 0.000349393 -0.000248282 14 1 -0.000034557 0.000000974 -0.000011749 15 1 -0.000045980 0.000028286 -0.000027717 16 1 -0.000031044 0.000053156 -0.000029822 17 6 0.000614232 0.000814438 -0.000265686 18 1 0.000013287 0.000110026 -0.000035837 19 1 0.000096948 0.000048814 -0.000022293 20 1 0.000076289 0.000085864 -0.000027234 21 1 0.000043550 -0.000018655 -0.000000454 22 1 0.000052376 -0.000005798 -0.000105471 ------------------------------------------------------------------- Cartesian Forces: Max 0.001942244 RMS 0.000411873 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 12 Maximum DWI gradient std dev = 0.006719340 at pt 36 Point Number: 81 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17347 NET REACTION COORDINATE UP TO THIS POINT = 14.04972 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.925526 2.337991 -0.171401 2 6 0 -2.054983 1.677277 0.110352 3 6 0 0.600605 0.543522 -0.794211 4 6 0 0.374004 1.646101 -0.070633 5 1 0 -3.052382 2.112778 0.056855 6 1 0 -0.098455 0.207387 -1.576341 7 6 0 1.665269 -0.441090 -0.537875 8 6 0 -1.995229 0.259456 0.566199 9 8 0 1.600431 -1.625741 -0.784648 10 8 0 -1.670260 -0.163125 1.649897 11 8 0 2.759507 0.109614 0.089519 12 8 0 -2.339963 -0.570821 -0.475109 13 6 0 -2.141431 -1.998020 -0.258242 14 1 0 -1.076205 -2.215837 -0.410805 15 1 0 -2.460706 -2.285901 0.748829 16 1 0 -2.766668 -2.451339 -1.033423 17 6 0 3.779092 -0.833369 0.525886 18 1 0 4.631964 -0.183590 0.745077 19 1 0 3.413298 -1.347999 1.419948 20 1 0 4.002676 -1.551038 -0.271467 21 1 0 -0.909669 3.389545 -0.464579 22 1 0 1.079250 2.031277 0.673779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338507 0.000000 3 C 2.436614 3.025852 0.000000 4 C 1.475684 2.435920 1.338131 0.000000 5 H 2.150892 1.089645 4.065856 3.460370 0.000000 6 H 2.682793 2.972122 1.101544 2.135480 3.876019 7 C 3.817042 4.329891 1.472644 2.498409 5.397423 8 C 2.451250 1.490498 2.944446 2.818085 2.193583 9 O 4.740010 5.007295 2.388607 3.566355 6.027712 10 O 3.182348 2.430081 3.410255 3.226846 3.102866 11 O 4.314303 5.063330 2.372786 2.842018 6.147502 12 O 3.248701 2.340497 3.160779 3.527600 2.827053 13 C 4.504105 3.694746 3.776964 4.431956 4.222295 14 H 4.562605 4.047956 3.251577 4.139250 4.781305 15 H 4.958223 4.034730 4.445023 4.916069 4.491913 16 H 5.202939 4.342832 4.512753 5.251648 4.701224 17 C 5.716394 6.364938 3.706921 4.254201 7.454448 18 H 6.171223 6.970005 4.376067 4.705675 8.049604 19 H 5.911371 6.385095 4.048654 4.519267 7.459223 20 H 6.278673 6.874812 4.029210 4.840382 7.956455 21 H 1.091774 2.138726 3.238739 2.200592 2.548185 22 H 2.197164 3.204089 2.144181 1.095391 4.178232 6 7 8 9 10 6 H 0.000000 7 C 2.147012 0.000000 8 C 2.861981 3.887028 0.000000 9 O 2.621707 1.211816 4.278729 0.000000 10 O 3.607833 3.998670 1.207717 4.331705 0.000000 11 O 3.309471 1.376320 4.780919 2.262539 4.704466 12 O 2.615851 4.007823 1.375690 4.090889 2.265031 13 C 3.282523 4.122280 2.407753 3.797002 2.688835 14 H 2.861203 3.268264 2.815353 2.766289 2.968673 15 H 4.147665 4.699212 2.594005 4.390922 2.437807 16 H 3.805646 4.891701 3.240728 4.451411 3.692999 17 C 4.531876 2.398690 5.876961 2.663065 5.604290 18 H 5.283816 3.242461 6.644394 3.689180 6.366879 19 H 4.871282 2.776897 5.706572 2.867729 5.224879 20 H 4.649090 2.601236 6.320952 2.457583 6.148182 21 H 3.467018 4.616215 3.469640 5.617484 4.203685 22 H 3.126757 2.814982 3.550119 3.971450 3.650755 11 12 13 14 15 11 O 0.000000 12 O 5.175557 0.000000 13 C 5.346237 1.457169 0.000000 14 H 4.513395 2.075402 1.097919 0.000000 15 H 5.781332 2.110474 1.094990 1.807347 0.000000 16 H 6.193391 2.007521 1.094224 1.816805 1.815876 17 C 1.455742 6.205944 6.084723 5.134444 6.410509 18 H 2.005448 7.088481 7.083621 6.168410 7.397681 19 H 2.078971 6.106984 5.838995 4.925488 5.986149 20 H 2.105599 6.421165 6.160359 5.124100 6.584552 21 H 4.952557 4.210742 5.530431 5.608112 6.007392 22 H 2.618666 4.447682 5.241821 4.884699 5.583453 16 17 18 19 20 16 H 0.000000 17 C 6.920711 0.000000 18 H 7.940120 1.094372 0.000000 19 H 6.740057 1.094531 1.815613 0.000000 20 H 6.871328 1.095815 1.816392 1.802631 0.000000 21 H 6.155319 6.387370 6.703749 6.684594 6.969776 22 H 6.148128 3.939189 4.187182 4.174212 4.719416 21 22 21 H 0.000000 22 H 2.663935 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4235246 0.6015139 0.4899132 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 418.4883268637 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= 0.000130 0.000230 -0.000097 Rot= 1.000000 0.000025 -0.000041 -0.000015 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.219418616268 A.U. after 11 cycles NFock= 10 Conv=0.72D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.57D-02 Max=1.52D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.22D-03 Max=2.84D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=3.98D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.39D-05 Max=8.40D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.85D-05 Max=1.55D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.55D-06 Max=2.45D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.41D-07 Max=5.29D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.24D-07 Max=1.20D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=1.99D-08 Max=1.78D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.22D-09 Max=1.90D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000270918 -0.000211250 0.000023555 2 6 0.000104924 0.000235302 0.000326572 3 6 -0.000342039 -0.000934646 0.000325309 4 6 0.000163267 -0.000456805 -0.000294749 5 1 0.000026920 0.000053538 0.000049094 6 1 -0.000062811 -0.000123765 0.000109903 7 6 0.000222138 -0.000459118 -0.000074699 8 6 -0.000455069 0.000197348 0.000319436 9 8 0.001376948 -0.000513512 -0.000515314 10 8 -0.001929774 0.000051019 0.000628620 11 8 -0.000116216 0.000181793 0.000003813 12 8 0.000311627 0.000556012 -0.000145551 13 6 -0.000339014 0.000335635 -0.000228517 14 1 -0.000035810 -0.000001134 -0.000008914 15 1 -0.000047952 0.000028502 -0.000026196 16 1 -0.000031485 0.000051874 -0.000028258 17 6 0.000606391 0.000795079 -0.000273100 18 1 0.000013230 0.000107156 -0.000036314 19 1 0.000096182 0.000047442 -0.000023292 20 1 0.000074412 0.000084528 -0.000028372 21 1 0.000042755 -0.000018500 -0.000000350 22 1 0.000050456 -0.000006499 -0.000102676 ------------------------------------------------------------------- Cartesian Forces: Max 0.001929774 RMS 0.000404521 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 12 Maximum DWI gradient std dev = 0.006791056 at pt 36 Point Number: 82 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17347 NET REACTION COORDINATE UP TO THIS POINT = 14.22318 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.923225 2.336255 -0.171229 2 6 0 -2.054139 1.679214 0.113033 3 6 0 0.597860 0.535706 -0.791532 4 6 0 0.375310 1.642420 -0.072999 5 1 0 -3.050158 2.118250 0.061674 6 1 0 -0.106033 0.194408 -1.567150 7 6 0 1.667171 -0.444727 -0.538440 8 6 0 -1.999091 0.261204 0.568622 9 8 0 1.609011 -1.629089 -0.787927 10 8 0 -1.682313 -0.162878 1.654061 11 8 0 2.758800 0.110816 0.089563 12 8 0 -2.338014 -0.567392 -0.476100 13 6 0 -2.144323 -1.995270 -0.260064 14 1 0 -1.079643 -2.216098 -0.411579 15 1 0 -2.465640 -2.283159 0.746390 16 1 0 -2.769969 -2.446259 -1.036303 17 6 0 3.784179 -0.826810 0.523554 18 1 0 4.633985 -0.172610 0.741541 19 1 0 3.422725 -1.343735 1.418053 20 1 0 4.010227 -1.542949 -0.274491 21 1 0 -0.905389 3.387819 -0.464635 22 1 0 1.085268 2.031452 0.665011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338459 0.000000 3 C 2.437305 3.026375 0.000000 4 C 1.475551 2.436839 1.338146 0.000000 5 H 2.150724 1.089700 4.066995 3.460980 0.000000 6 H 2.684009 2.970316 1.101605 2.135630 3.875836 7 C 3.818227 4.334016 1.472661 2.498345 5.402054 8 C 2.451673 1.490417 2.944406 2.820854 2.193253 9 O 4.745154 5.017495 2.389304 3.568741 6.039224 10 O 3.186465 2.430293 3.415865 3.236611 3.100039 11 O 4.310209 5.062095 2.372029 2.837827 6.146101 12 O 3.244339 2.339851 3.152091 3.522483 2.830022 13 C 4.501230 3.694478 3.769332 4.429033 4.224346 14 H 4.561376 4.049484 3.245121 4.137595 4.784712 15 H 4.955809 4.033717 4.438044 4.914526 4.492538 16 H 5.199158 4.341994 4.504919 5.247669 4.703063 17 C 5.713787 6.366682 3.706552 4.251278 7.456197 18 H 6.165237 6.968162 4.375195 4.700439 8.047131 19 H 5.912312 6.390410 4.049003 4.519635 7.464806 20 H 6.276770 6.878157 4.028943 4.837334 7.960303 21 H 1.091876 2.138377 3.240551 2.199997 2.547320 22 H 2.196873 3.206966 2.143908 1.095466 4.180108 6 7 8 9 10 6 H 0.000000 7 C 2.147322 0.000000 8 C 2.854759 3.894278 0.000000 9 O 2.621775 1.211750 4.293231 0.000000 10 O 3.603957 4.013171 1.207630 4.352687 0.000000 11 O 3.310432 1.376470 4.784312 2.262581 4.716571 12 O 2.598551 4.007548 1.375821 4.099200 2.265206 13 C 3.264627 4.124217 2.408213 3.807918 2.689793 14 H 2.844961 3.270908 2.818369 2.777603 2.974188 15 H 4.130199 4.702206 2.592885 4.402807 2.435787 16 H 3.788334 4.893077 3.240431 4.461493 3.692544 17 C 4.532955 2.399071 5.884897 2.663642 5.621511 18 H 5.285124 3.242589 6.649496 3.689319 6.381881 19 H 4.871289 2.778138 5.717819 2.870076 5.245144 20 H 4.651126 2.601090 6.330696 2.457005 6.166759 21 H 3.471654 4.616484 3.469801 5.621039 4.207128 22 H 3.126735 2.813959 3.557575 3.973020 3.667806 11 12 13 14 15 11 O 0.000000 12 O 5.172761 0.000000 13 C 5.347752 1.457059 0.000000 14 H 4.516561 2.075064 1.097845 0.000000 15 H 5.784229 2.110598 1.095022 1.807311 0.000000 16 H 6.194634 2.007623 1.094244 1.816715 1.815822 17 C 1.455642 6.208692 6.093151 5.144061 6.421125 18 H 2.005424 7.088531 7.090188 6.176656 7.406694 19 H 2.078798 6.113644 5.850863 4.937600 6.000541 20 H 2.105599 6.425925 6.171165 5.136020 6.597496 21 H 4.946935 4.206690 5.527608 5.606877 6.005077 22 H 2.611645 4.446907 5.244093 4.887491 5.588509 16 17 18 19 20 16 H 0.000000 17 C 6.929114 0.000000 18 H 7.946618 1.094380 0.000000 19 H 6.751954 1.094527 1.815586 0.000000 20 H 6.882396 1.095823 1.816378 1.802651 0.000000 21 H 6.151416 6.382136 6.694489 6.683164 6.965049 22 H 6.148757 3.933674 4.178174 4.174046 4.713214 21 22 21 H 0.000000 22 H 2.660554 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4246004 0.6000595 0.4891990 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 418.3984995673 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= 0.000127 0.000227 -0.000096 Rot= 1.000000 0.000026 -0.000042 -0.000015 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.219576440481 A.U. after 11 cycles NFock= 10 Conv=0.80D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.57D-02 Max=1.53D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.22D-03 Max=2.86D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=3.97D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.39D-05 Max=8.42D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.85D-05 Max=1.56D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.54D-06 Max=2.46D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.37D-07 Max=5.32D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.23D-07 Max=1.22D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=1.98D-08 Max=1.76D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.21D-09 Max=1.87D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000267009 -0.000209726 0.000023293 2 6 0.000105777 0.000226151 0.000313592 3 6 -0.000321322 -0.000906504 0.000323490 4 6 0.000160933 -0.000448296 -0.000282088 5 1 0.000026834 0.000052022 0.000047010 6 1 -0.000058989 -0.000119457 0.000107309 7 6 0.000223591 -0.000444244 -0.000071200 8 6 -0.000448959 0.000191025 0.000309878 9 8 0.001348587 -0.000485803 -0.000510090 10 8 -0.001916428 0.000055676 0.000606666 11 8 -0.000104974 0.000173047 0.000008090 12 8 0.000315567 0.000534798 -0.000139232 13 6 -0.000349332 0.000322103 -0.000209176 14 1 -0.000037041 -0.000003074 -0.000006134 15 1 -0.000049855 0.000028648 -0.000024752 16 1 -0.000031847 0.000050586 -0.000026762 17 6 0.000598843 0.000775332 -0.000279784 18 1 0.000013222 0.000104244 -0.000036684 19 1 0.000095365 0.000046054 -0.000024245 20 1 0.000072581 0.000083134 -0.000029418 21 1 0.000041976 -0.000018398 -0.000000309 22 1 0.000048462 -0.000007320 -0.000099456 ------------------------------------------------------------------- Cartesian Forces: Max 0.001916428 RMS 0.000397102 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 12 Maximum DWI gradient std dev = 0.006839531 at pt 36 Point Number: 83 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17347 NET REACTION COORDINATE UP TO THIS POINT = 14.39665 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.920914 2.334494 -0.171056 2 6 0 -2.053272 1.681113 0.115655 3 6 0 0.595240 0.527980 -0.788822 4 6 0 0.376623 1.638733 -0.075303 5 1 0 -3.047895 2.123678 0.066376 6 1 0 -0.113336 0.181629 -1.557992 7 6 0 1.669126 -0.448309 -0.538990 8 6 0 -2.002980 0.262938 0.571006 9 8 0 1.617582 -1.632325 -0.791237 10 8 0 -1.694518 -0.162597 1.658175 11 8 0 2.758153 0.111987 0.089635 12 8 0 -2.336009 -0.564029 -0.477070 13 6 0 -2.147361 -1.992580 -0.261759 14 1 0 -1.083249 -2.216563 -0.412091 15 1 0 -2.470870 -2.280361 0.744059 16 1 0 -2.773375 -2.441211 -1.039094 17 6 0 3.789307 -0.820290 0.521120 18 1 0 4.636044 -0.161709 0.737898 19 1 0 3.432255 -1.339536 1.416038 20 1 0 4.017749 -1.534841 -0.277678 21 1 0 -0.901103 3.386065 -0.464689 22 1 0 1.091177 2.031522 0.656366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338411 0.000000 3 C 2.438001 3.026947 0.000000 4 C 1.475417 2.437755 1.338161 0.000000 5 H 2.150550 1.089756 4.068175 3.461585 0.000000 6 H 2.685256 2.968653 1.101664 2.135785 3.875792 7 C 3.819381 4.338115 1.472680 2.498262 5.406651 8 C 2.452115 1.490334 2.944508 2.823657 2.192910 9 O 4.750183 5.027573 2.390001 3.571044 6.050598 10 O 3.190613 2.430502 3.421649 3.246438 3.097178 11 O 4.306162 5.060894 2.371271 2.833698 6.144724 12 O 3.239996 2.339215 3.143548 3.517378 2.832999 13 C 4.498441 3.694227 3.762031 4.426251 4.226372 14 H 4.560325 4.051091 3.239100 4.136177 4.788158 15 H 4.953452 4.032686 4.431425 4.913132 4.493081 16 H 5.195426 4.341146 4.497365 5.243788 4.704852 17 C 5.711213 6.368449 3.706190 4.248403 7.457953 18 H 6.159303 6.966357 4.374316 4.695269 8.044679 19 H 5.913328 6.395805 4.049404 4.520074 7.470461 20 H 6.274831 6.881451 4.028655 4.834286 7.964073 21 H 1.091978 2.138026 3.242338 2.199403 2.546442 22 H 2.196573 3.209784 2.143632 1.095541 4.181925 6 7 8 9 10 6 H 0.000000 7 C 2.147640 0.000000 8 C 2.847806 3.901580 0.000000 9 O 2.621911 1.211684 4.307690 0.000000 10 O 3.600328 4.027811 1.207545 4.373754 0.000000 11 O 3.311341 1.376619 4.787786 2.262623 4.728847 12 O 2.581603 4.007285 1.375953 4.107413 2.265376 13 C 3.247255 4.126403 2.408672 3.819022 2.690734 14 H 2.829337 3.273896 2.821402 2.789189 2.979669 15 H 4.113247 4.705549 2.591763 4.415034 2.433774 16 H 3.771518 4.894648 3.240115 4.471715 3.692056 17 C 4.534002 2.399452 5.892916 2.664220 5.638952 18 H 5.286360 3.242713 6.654684 3.689455 6.397103 19 H 4.871347 2.779397 5.729204 2.872425 5.265702 20 H 4.653100 2.600935 6.340461 2.456429 6.185513 21 H 3.476248 4.616711 3.469975 5.624468 4.210589 22 H 3.126714 2.812910 3.564966 3.974472 3.684817 11 12 13 14 15 11 O 0.000000 12 O 5.169975 0.000000 13 C 5.349463 1.456951 0.000000 14 H 4.519983 2.074729 1.097772 0.000000 15 H 5.787425 2.110720 1.095054 1.807275 0.000000 16 H 6.196019 2.007728 1.094264 1.816625 1.815769 17 C 1.455541 6.211405 6.101736 5.153858 6.432054 18 H 2.005400 7.088549 7.096900 6.185079 7.415993 19 H 2.078625 6.120306 5.862899 4.949849 6.015280 20 H 2.105598 6.430589 6.182100 5.148105 6.610742 21 H 4.941357 4.202660 5.524868 5.605835 6.002802 22 H 2.604728 4.446028 5.246378 4.890394 5.593586 16 17 18 19 20 16 H 0.000000 17 C 6.937611 0.000000 18 H 7.953195 1.094388 0.000000 19 H 6.763964 1.094523 1.815560 0.000000 20 H 6.893520 1.095831 1.816363 1.802671 0.000000 21 H 6.147559 6.376926 6.685276 6.681799 6.960272 22 H 6.149364 3.928235 4.169291 4.173940 4.707037 21 22 21 H 0.000000 22 H 2.657204 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4256825 0.5985927 0.4884675 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 418.3069650306 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= 0.000125 0.000224 -0.000096 Rot= 1.000000 0.000026 -0.000043 -0.000014 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.219731159742 A.U. after 11 cycles NFock= 10 Conv=0.66D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.57D-02 Max=1.54D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.22D-03 Max=2.87D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.21D-04 Max=3.96D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.40D-05 Max=8.45D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.84D-05 Max=1.57D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.54D-06 Max=2.46D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.33D-07 Max=5.34D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.23D-07 Max=1.24D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=1.97D-08 Max=1.75D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.19D-09 Max=1.86D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000262837 -0.000208561 0.000022949 2 6 0.000106083 0.000217005 0.000300573 3 6 -0.000299606 -0.000877772 0.000319885 4 6 0.000158223 -0.000440306 -0.000268617 5 1 0.000026695 0.000050516 0.000044893 6 1 -0.000055082 -0.000115052 0.000104245 7 6 0.000225682 -0.000429100 -0.000068161 8 6 -0.000443383 0.000184770 0.000300588 9 8 0.001320236 -0.000458374 -0.000504450 10 8 -0.001902130 0.000060698 0.000584714 11 8 -0.000092649 0.000164482 0.000012011 12 8 0.000316944 0.000513489 -0.000131971 13 6 -0.000359472 0.000308765 -0.000190216 14 1 -0.000038255 -0.000004855 -0.000003409 15 1 -0.000051687 0.000028732 -0.000023375 16 1 -0.000032143 0.000049288 -0.000025321 17 6 0.000591538 0.000755226 -0.000285725 18 1 0.000013260 0.000101293 -0.000036944 19 1 0.000094490 0.000044651 -0.000025149 20 1 0.000070794 0.000081682 -0.000030370 21 1 0.000041210 -0.000018342 -0.000000320 22 1 0.000046414 -0.000008235 -0.000095830 ------------------------------------------------------------------- Cartesian Forces: Max 0.001902130 RMS 0.000389618 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 12 Maximum DWI gradient std dev = 0.006866434 at pt 36 Point Number: 84 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17347 NET REACTION COORDINATE UP TO THIS POINT = 14.57011 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.918593 2.332704 -0.170882 2 6 0 -2.052386 1.682973 0.118217 3 6 0 0.592756 0.520352 -0.786093 4 6 0 0.377940 1.635032 -0.077536 5 1 0 -3.045595 2.129063 0.070953 6 1 0 -0.120338 0.169069 -1.548906 7 6 0 1.671140 -0.451832 -0.539527 8 6 0 -2.006903 0.264655 0.573351 9 8 0 1.626146 -1.635447 -0.794577 10 8 0 -1.706878 -0.162279 1.662239 11 8 0 2.757575 0.113127 0.089731 12 8 0 -2.333963 -0.560735 -0.478013 13 6 0 -2.150551 -1.989952 -0.263323 14 1 0 -1.087027 -2.217224 -0.412335 15 1 0 -2.476403 -2.277512 0.741835 16 1 0 -2.776886 -2.436197 -1.041800 17 6 0 3.794478 -0.813813 0.518587 18 1 0 4.638145 -0.150894 0.734154 19 1 0 3.441887 -1.335406 1.413903 20 1 0 4.025246 -1.526716 -0.281025 21 1 0 -0.896807 3.384278 -0.464748 22 1 0 1.096961 2.031467 0.647880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338363 0.000000 3 C 2.438704 3.027580 0.000000 4 C 1.475282 2.438668 1.338174 0.000000 5 H 2.150371 1.089814 4.069407 3.462183 0.000000 6 H 2.686536 2.967156 1.101720 2.135945 3.875906 7 C 3.820505 4.342196 1.472701 2.498160 5.411219 8 C 2.452576 1.490249 2.944774 2.826493 2.192556 9 O 4.755093 5.037529 2.390698 3.573262 6.061834 10 O 3.194788 2.430707 3.427627 3.256319 3.094285 11 O 4.302168 5.059739 2.370515 2.829636 6.143382 12 O 3.235675 2.338589 3.135178 3.512291 2.835982 13 C 4.495734 3.693993 3.755083 4.423607 4.228371 14 H 4.559443 4.052770 3.233525 4.134984 4.791635 15 H 4.951154 4.031642 4.425194 4.911888 4.493547 16 H 5.191741 4.340288 4.490106 5.240004 4.706593 17 C 5.708675 6.370248 3.705835 4.245579 7.459725 18 H 6.153429 6.964600 4.373431 4.690173 8.042257 19 H 5.914419 6.401285 4.049860 4.520582 7.476194 20 H 6.272862 6.884702 4.028346 4.831242 7.967773 21 H 1.092080 2.137674 3.244092 2.198812 2.545551 22 H 2.196263 3.212534 2.143355 1.095619 4.183675 6 7 8 9 10 6 H 0.000000 7 C 2.147966 0.000000 8 C 2.841169 3.908945 0.000000 9 O 2.622117 1.211618 4.322113 0.000000 10 O 3.596992 4.042601 1.207462 4.394908 0.000000 11 O 3.312197 1.376767 4.791358 2.262663 4.741305 12 O 2.565065 4.007055 1.376083 4.115541 2.265541 13 C 3.230459 4.128853 2.409131 3.830319 2.691657 14 H 2.814370 3.277235 2.824442 2.801049 2.985108 15 H 4.096865 4.709258 2.590643 4.427609 2.431773 16 H 3.755239 4.896419 3.239782 4.482077 3.691537 17 C 4.535016 2.399833 5.901027 2.664798 5.656621 18 H 5.287524 3.242830 6.659971 3.689588 6.412550 19 H 4.871461 2.780672 5.740735 2.874773 5.286556 20 H 4.655006 2.600772 6.350260 2.455858 6.204451 21 H 3.480786 4.616891 3.470160 5.627763 4.214067 22 H 3.126694 2.811831 3.572275 3.975799 3.701751 11 12 13 14 15 11 O 0.000000 12 O 5.167222 0.000000 13 C 5.351383 1.456843 0.000000 14 H 4.523668 2.074396 1.097698 0.000000 15 H 5.790935 2.110840 1.095086 1.807239 0.000000 16 H 6.197554 2.007833 1.094284 1.816535 1.815716 17 C 1.455439 6.214101 6.110488 5.163843 6.443307 18 H 2.005375 7.088554 7.103766 6.193686 7.425588 19 H 2.078452 6.126981 5.875107 4.962238 6.030372 20 H 2.105596 6.435174 6.193172 5.160366 6.624302 21 H 4.935827 4.198657 5.522209 5.604976 6.000570 22 H 2.597923 4.445040 5.248660 4.893387 5.598666 16 17 18 19 20 16 H 0.000000 17 C 6.946205 0.000000 18 H 7.959856 1.094397 0.000000 19 H 6.776087 1.094519 1.815534 0.000000 20 H 6.904704 1.095840 1.816348 1.802690 0.000000 21 H 6.143746 6.371740 6.676114 6.680495 6.955446 22 H 6.149938 3.922874 4.160545 4.173884 4.700893 21 22 21 H 0.000000 22 H 2.653893 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4267733 0.5971108 0.4877173 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 418.2134475183 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= 0.000122 0.000221 -0.000095 Rot= 1.000000 0.000027 -0.000044 -0.000013 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.219882742317 A.U. after 11 cycles NFock= 10 Conv=0.61D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.54D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.22D-03 Max=2.88D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.21D-04 Max=3.94D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.40D-05 Max=8.47D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.84D-05 Max=1.58D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.53D-06 Max=2.47D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.30D-07 Max=5.37D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.22D-07 Max=1.26D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=1.96D-08 Max=1.73D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.18D-09 Max=1.84D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000258434 -0.000207693 0.000022598 2 6 0.000105883 0.000207848 0.000287494 3 6 -0.000277088 -0.000848540 0.000314621 4 6 0.000155198 -0.000432738 -0.000254339 5 1 0.000026508 0.000049013 0.000042737 6 1 -0.000051130 -0.000110577 0.000100763 7 6 0.000228365 -0.000413698 -0.000065567 8 6 -0.000438272 0.000178593 0.000291467 9 8 0.001291925 -0.000431294 -0.000498411 10 8 -0.001886801 0.000066051 0.000562770 11 8 -0.000079335 0.000156134 0.000015526 12 8 0.000315884 0.000492078 -0.000123890 13 6 -0.000369458 0.000295611 -0.000171608 14 1 -0.000039453 -0.000006487 -0.000000740 15 1 -0.000053449 0.000028759 -0.000022061 16 1 -0.000032381 0.000047972 -0.000023925 17 6 0.000584429 0.000734793 -0.000290914 18 1 0.000013342 0.000098305 -0.000037094 19 1 0.000093552 0.000043236 -0.000026002 20 1 0.000069049 0.000080177 -0.000031225 21 1 0.000040460 -0.000018324 -0.000000365 22 1 0.000044338 -0.000009220 -0.000091834 ------------------------------------------------------------------- Cartesian Forces: Max 0.001886801 RMS 0.000382076 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 12 Maximum DWI gradient std dev = 0.006872752 at pt 36 Point Number: 85 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17346 NET REACTION COORDINATE UP TO THIS POINT = 14.74358 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.916262 2.330882 -0.170706 2 6 0 -2.051485 1.684793 0.120714 3 6 0 0.590419 0.512831 -0.783357 4 6 0 0.379260 1.631313 -0.079688 5 1 0 -3.043262 2.134402 0.075396 6 1 0 -0.127015 0.156749 -1.539928 7 6 0 1.673221 -0.455293 -0.540055 8 6 0 -2.010866 0.266358 0.575659 9 8 0 1.634704 -1.638453 -0.797946 10 8 0 -1.719396 -0.161921 1.666250 11 8 0 2.757076 0.114236 0.089851 12 8 0 -2.331887 -0.557512 -0.478922 13 6 0 -2.153899 -1.987385 -0.264756 14 1 0 -1.090983 -2.218075 -0.412307 15 1 0 -2.482246 -2.274615 0.739719 16 1 0 -2.780502 -2.431219 -1.044422 17 6 0 3.799699 -0.807381 0.515956 18 1 0 4.640295 -0.140170 0.730316 19 1 0 3.451619 -1.331348 1.411647 20 1 0 4.032724 -1.518579 -0.284530 21 1 0 -0.892500 3.382452 -0.464814 22 1 0 1.102605 2.031271 0.639588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338316 0.000000 3 C 2.439414 3.028283 0.000000 4 C 1.475147 2.439578 1.338186 0.000000 5 H 2.150186 1.089873 4.070699 3.462774 0.000000 6 H 2.687849 2.965844 1.101774 2.136108 3.876193 7 C 3.821598 4.346265 1.472725 2.498039 5.415765 8 C 2.453055 1.490162 2.945226 2.829362 2.192189 9 O 4.759882 5.047364 2.391394 3.575389 6.072934 10 O 3.198984 2.430909 3.433818 3.266243 3.091365 11 O 4.298235 5.058642 2.369762 2.825646 6.142084 12 O 3.231380 2.337974 3.127010 3.507231 2.838966 13 C 4.493109 3.693774 3.748507 4.421100 4.230343 14 H 4.558718 4.054510 3.228410 4.134010 4.795133 15 H 4.948918 4.030588 4.419377 4.910797 4.493940 16 H 5.188100 4.339420 4.483157 5.236314 4.708284 17 C 5.706179 6.372087 3.705489 4.242808 7.461521 18 H 6.147622 6.962903 4.372541 4.685155 8.039878 19 H 5.915585 6.406853 4.050371 4.521154 7.482010 20 H 6.270867 6.887918 4.028016 4.828207 7.971411 21 H 1.092183 2.137320 3.245805 2.198223 2.544648 22 H 2.195943 3.215208 2.143075 1.095697 4.185350 6 7 8 9 10 6 H 0.000000 7 C 2.148300 0.000000 8 C 2.834892 3.916388 0.000000 9 O 2.622392 1.211552 4.336505 0.000000 10 O 3.593995 4.057548 1.207380 4.416151 0.000000 11 O 3.313000 1.376912 4.795041 2.262702 4.753956 12 O 2.548992 4.006879 1.376211 4.123597 2.265701 13 C 3.214286 4.131579 2.409587 3.841817 2.692563 14 H 2.800098 3.280936 2.827484 2.813191 2.990497 15 H 4.081107 4.713349 2.589529 4.440540 2.429789 16 H 3.739532 4.898400 3.239432 4.492579 3.690989 17 C 4.535999 2.400215 5.909242 2.665375 5.674522 18 H 5.288612 3.242942 6.665368 3.689718 6.428228 19 H 4.871637 2.781962 5.752415 2.877116 5.307709 20 H 4.656842 2.600601 6.360103 2.455294 6.223580 21 H 3.485254 4.617020 3.470356 5.630917 4.217556 22 H 3.126674 2.810723 3.579484 3.976998 3.718577 11 12 13 14 15 11 O 0.000000 12 O 5.164523 0.000000 13 C 5.353525 1.456737 0.000000 14 H 4.527625 2.074066 1.097625 0.000000 15 H 5.794777 2.110957 1.095118 1.807201 0.000000 16 H 6.199249 2.007940 1.094303 1.816446 1.815665 17 C 1.455337 6.216797 6.119415 5.174021 6.454896 18 H 2.005350 7.088565 7.110798 6.202485 7.435492 19 H 2.078279 6.133679 5.887490 4.974769 6.045825 20 H 2.105593 6.439698 6.204391 5.172813 6.638186 21 H 4.930345 4.194682 5.519629 5.604289 5.998384 22 H 2.591237 4.443940 5.250929 4.896453 5.603735 16 17 18 19 20 16 H 0.000000 17 C 6.954903 0.000000 18 H 7.966607 1.094405 0.000000 19 H 6.788323 1.094515 1.815508 0.000000 20 H 6.915952 1.095848 1.816333 1.802708 0.000000 21 H 6.139974 6.366580 6.667010 6.679250 6.950571 22 H 6.150466 3.917595 4.151944 4.173865 4.694788 21 22 21 H 0.000000 22 H 2.650630 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4278745 0.5956112 0.4869470 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 418.1176805204 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= 0.000120 0.000218 -0.000095 Rot= 1.000000 0.000027 -0.000044 -0.000013 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.220031164144 A.U. after 11 cycles NFock= 10 Conv=0.62D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.55D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.22D-03 Max=2.90D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.21D-04 Max=3.93D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.40D-05 Max=8.49D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.84D-05 Max=1.59D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.52D-06 Max=2.48D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.26D-07 Max=5.39D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.21D-07 Max=1.28D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=1.95D-08 Max=1.72D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.16D-09 Max=1.83D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000253836 -0.000207058 0.000022301 2 6 0.000105227 0.000198686 0.000274346 3 6 -0.000253983 -0.000818932 0.000307892 4 6 0.000151936 -0.000425491 -0.000239303 5 1 0.000026274 0.000047514 0.000040542 6 1 -0.000047170 -0.000106063 0.000096923 7 6 0.000231552 -0.000398095 -0.000063400 8 6 -0.000433557 0.000172483 0.000282466 9 8 0.001263693 -0.000404612 -0.000492001 10 8 -0.001870367 0.000071708 0.000540820 11 8 -0.000065131 0.000148049 0.000018597 12 8 0.000312536 0.000470573 -0.000115134 13 6 -0.000379294 0.000282626 -0.000153339 14 1 -0.000040639 -0.000007980 0.000001870 15 1 -0.000055137 0.000028739 -0.000020804 16 1 -0.000032570 0.000046637 -0.000022566 17 6 0.000577469 0.000714075 -0.000295354 18 1 0.000013462 0.000095290 -0.000037137 19 1 0.000092544 0.000041811 -0.000026802 20 1 0.000067344 0.000078619 -0.000031982 21 1 0.000039721 -0.000018336 -0.000000434 22 1 0.000042254 -0.000010245 -0.000087503 ------------------------------------------------------------------- Cartesian Forces: Max 0.001870367 RMS 0.000374490 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 12 Maximum DWI gradient std dev = 0.006861943 at pt 36 Point Number: 86 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17346 NET REACTION COORDINATE UP TO THIS POINT = 14.91704 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.913922 2.329025 -0.170528 2 6 0 -2.050571 1.686571 0.123144 3 6 0 0.588240 0.505422 -0.780627 4 6 0 0.380582 1.627572 -0.081749 5 1 0 -3.040898 2.139696 0.079696 6 1 0 -0.133347 0.144685 -1.531090 7 6 0 1.675376 -0.458688 -0.540577 8 6 0 -2.014874 0.268045 0.577928 9 8 0 1.643257 -1.641341 -0.801343 10 8 0 -1.732070 -0.161518 1.670206 11 8 0 2.756664 0.115314 0.089993 12 8 0 -2.329797 -0.554365 -0.479793 13 6 0 -2.157410 -1.984881 -0.266054 14 1 0 -1.095122 -2.219110 -0.412002 15 1 0 -2.488406 -2.271674 0.737711 16 1 0 -2.784222 -2.426282 -1.046960 17 6 0 3.804971 -0.800998 0.513230 18 1 0 4.642499 -0.129543 0.726390 19 1 0 3.461451 -1.327364 1.409270 20 1 0 4.040186 -1.510434 -0.288190 21 1 0 -0.888179 3.380584 -0.464890 22 1 0 1.108097 2.030919 0.631525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338268 0.000000 3 C 2.440130 3.029065 0.000000 4 C 1.475011 2.440485 1.338197 0.000000 5 H 2.149996 1.089934 4.072057 3.463360 0.000000 6 H 2.689194 2.964734 1.101823 2.136274 3.876667 7 C 3.822662 4.350327 1.472752 2.497899 5.420294 8 C 2.453552 1.490073 2.945882 2.832260 2.191812 9 O 4.764546 5.057079 2.392088 3.577423 6.083895 10 O 3.203197 2.431107 3.440237 3.276201 3.088420 11 O 4.294367 5.057614 2.369014 2.821734 6.140843 12 O 3.227116 2.337369 3.119069 3.502205 2.841945 13 C 4.490564 3.693569 3.742324 4.418732 4.232284 14 H 4.558143 4.056305 3.223766 4.133247 4.798646 15 H 4.946748 4.029528 4.413996 4.909860 4.494264 16 H 5.184505 4.338542 4.476530 5.232719 4.709924 17 C 5.703729 6.373974 3.705154 4.240094 7.463348 18 H 6.141892 6.961276 4.371647 4.680222 8.037552 19 H 5.916826 6.412512 4.050938 4.521784 7.487911 20 H 6.268850 6.891107 4.027667 4.825184 7.974995 21 H 1.092286 2.136965 3.247469 2.197635 2.543733 22 H 2.195613 3.217796 2.142793 1.095777 4.186945 6 7 8 9 10 6 H 0.000000 7 C 2.148641 0.000000 8 C 2.829013 3.923919 0.000000 9 O 2.622736 1.211486 4.350869 0.000000 10 O 3.591375 4.072661 1.207301 4.437485 0.000000 11 O 3.313750 1.377055 4.798852 2.262740 4.766807 12 O 2.533434 4.006777 1.376338 4.131595 2.265856 13 C 3.198781 4.134595 2.410041 3.853521 2.693449 14 H 2.786556 3.285008 2.830520 2.825619 2.995827 15 H 4.066023 4.717840 2.588423 4.453835 2.427828 16 H 3.724432 4.900599 3.239067 4.503225 3.690416 17 C 4.536950 2.400596 5.917570 2.665950 5.692658 18 H 5.289624 3.243048 6.670886 3.689845 6.444141 19 H 4.871881 2.783265 5.764251 2.879448 5.329160 20 H 4.658605 2.600422 6.370000 2.454737 6.242903 21 H 3.489641 4.617094 3.470563 5.633924 4.221052 22 H 3.126654 2.809586 3.586578 3.978065 3.735263 11 12 13 14 15 11 O 0.000000 12 O 5.161900 0.000000 13 C 5.355904 1.456633 0.000000 14 H 4.531864 2.073740 1.097551 0.000000 15 H 5.798966 2.111071 1.095149 1.807164 0.000000 16 H 6.201112 2.008048 1.094323 1.816357 1.815615 17 C 1.455234 6.219510 6.128528 5.184401 6.466829 18 H 2.005325 7.088601 7.118004 6.211483 7.445714 19 H 2.078108 6.140410 5.900054 4.987444 6.061642 20 H 2.105590 6.444181 6.215769 5.185455 6.652404 21 H 4.924912 4.190741 5.517128 5.603766 5.996248 22 H 2.584680 4.442728 5.253173 4.899578 5.608780 16 17 18 19 20 16 H 0.000000 17 C 6.963707 0.000000 18 H 7.973454 1.094414 0.000000 19 H 6.800670 1.094511 1.815482 0.000000 20 H 6.927270 1.095856 1.816318 1.802726 0.000000 21 H 6.136243 6.361447 6.657968 6.678063 6.945650 22 H 6.150943 3.912401 4.143500 4.173874 4.688731 21 22 21 H 0.000000 22 H 2.647421 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4289882 0.5940915 0.4861553 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 418.0194128618 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= 0.000117 0.000214 -0.000095 Rot= 1.000000 0.000027 -0.000045 -0.000012 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.220176411105 A.U. after 11 cycles NFock= 10 Conv=0.57D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.56D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.22D-03 Max=2.91D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.20D-04 Max=3.92D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.40D-05 Max=8.50D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.83D-05 Max=1.60D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.51D-06 Max=2.49D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.22D-07 Max=5.42D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.21D-07 Max=1.30D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=1.95D-08 Max=1.70D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.15D-09 Max=1.82D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000249079 -0.000206590 0.000022122 2 6 0.000104158 0.000189536 0.000261128 3 6 -0.000230520 -0.000789104 0.000299904 4 6 0.000148502 -0.000418460 -0.000223569 5 1 0.000025994 0.000046018 0.000038311 6 1 -0.000043243 -0.000101539 0.000092799 7 6 0.000235144 -0.000382313 -0.000061626 8 6 -0.000429149 0.000166428 0.000273570 9 8 0.001235589 -0.000378413 -0.000485254 10 8 -0.001852771 0.000077642 0.000518837 11 8 -0.000050158 0.000140263 0.000021184 12 8 0.000307072 0.000448994 -0.000105858 13 6 -0.000388971 0.000269801 -0.000135411 14 1 -0.000041812 -0.000009341 0.000004416 15 1 -0.000056748 0.000028679 -0.000019601 16 1 -0.000032717 0.000045283 -0.000021239 17 6 0.000570614 0.000693129 -0.000299049 18 1 0.000013618 0.000092251 -0.000037071 19 1 0.000091465 0.000040378 -0.000027544 20 1 0.000065680 0.000077013 -0.000032641 21 1 0.000038993 -0.000018371 -0.000000514 22 1 0.000040182 -0.000011284 -0.000082895 ------------------------------------------------------------------- Cartesian Forces: Max 0.001852771 RMS 0.000366877 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 87 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 12 Maximum DWI gradient std dev = 0.006839092 at pt 36 Point Number: 87 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17346 NET REACTION COORDINATE UP TO THIS POINT = 15.09051 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.911575 2.327128 -0.170346 2 6 0 -2.049648 1.688305 0.125503 3 6 0 0.586227 0.498134 -0.777912 4 6 0 0.381905 1.623804 -0.083711 5 1 0 -3.038507 2.144942 0.083843 6 1 0 -0.139318 0.132893 -1.522424 7 6 0 1.677612 -0.462013 -0.541098 8 6 0 -2.018930 0.269717 0.580158 9 8 0 1.651807 -1.644109 -0.804768 10 8 0 -1.744902 -0.161067 1.674105 11 8 0 2.756348 0.116363 0.090154 12 8 0 -2.327705 -0.551296 -0.480619 13 6 0 -2.161090 -1.982441 -0.267216 14 1 0 -1.099451 -2.220324 -0.411414 15 1 0 -2.494888 -2.268690 0.735810 16 1 0 -2.788047 -2.421388 -1.049413 17 6 0 3.810299 -0.794669 0.510412 18 1 0 4.644762 -0.119020 0.722384 19 1 0 3.471379 -1.323457 1.406771 20 1 0 4.047637 -1.502285 -0.292001 21 1 0 -0.883842 3.378669 -0.464976 22 1 0 1.113427 2.030397 0.623723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338220 0.000000 3 C 2.440854 3.029935 0.000000 4 C 1.474876 2.441389 1.338206 0.000000 5 H 2.149801 1.089997 4.073487 3.463940 0.000000 6 H 2.690569 2.963838 1.101869 2.136442 3.877336 7 C 3.823697 4.354389 1.472782 2.497738 5.424809 8 C 2.454065 1.489983 2.946757 2.835187 2.191423 9 O 4.769082 5.066672 2.392778 3.579362 6.094718 10 O 3.207421 2.431300 3.446897 3.286182 3.085454 11 O 4.290572 5.056665 2.368273 2.817905 6.139668 12 O 3.222889 2.336774 3.111380 3.497225 2.844917 13 C 4.488102 3.693376 3.736551 4.416503 4.234193 14 H 4.557712 4.058145 3.219604 4.132690 4.802163 15 H 4.944648 4.028464 4.409075 4.909080 4.494522 16 H 5.180957 4.337654 4.470241 5.229222 4.711514 17 C 5.701328 6.375916 3.704829 4.237438 7.465214 18 H 6.136244 6.959728 4.370752 4.675380 8.035290 19 H 5.918138 6.418263 4.051560 4.522470 7.493900 20 H 6.266816 6.894277 4.027300 4.822179 7.978531 21 H 1.092389 2.136609 3.249079 2.197050 2.542807 22 H 2.195273 3.220294 2.142510 1.095858 4.188454 6 7 8 9 10 6 H 0.000000 7 C 2.148988 0.000000 8 C 2.823564 3.931548 0.000000 9 O 2.623146 1.211420 4.365210 0.000000 10 O 3.589166 4.087946 1.207223 4.458908 0.000000 11 O 3.314448 1.377196 4.802802 2.262777 4.779866 12 O 2.518434 4.006769 1.376463 4.139545 2.266004 13 C 3.183983 4.137916 2.410491 3.865438 2.694317 14 H 2.773775 3.289461 2.833542 2.838340 3.001090 15 H 4.051658 4.722746 2.587329 4.467500 2.425892 16 H 3.709967 4.903025 3.238686 4.514014 3.689818 17 C 4.537871 2.400976 5.926019 2.666521 5.711033 18 H 5.290562 3.243148 6.676536 3.689969 6.460290 19 H 4.872194 2.784579 5.776243 2.881764 5.350906 20 H 4.660294 2.600237 6.379960 2.454189 6.262423 21 H 3.493934 4.617108 3.470780 5.636779 4.224550 22 H 3.126634 2.808420 3.593543 3.978999 3.751781 11 12 13 14 15 11 O 0.000000 12 O 5.159375 0.000000 13 C 5.358534 1.456530 0.000000 14 H 4.536393 2.073417 1.097478 0.000000 15 H 5.803519 2.111183 1.095180 1.807126 0.000000 16 H 6.203154 2.008155 1.094342 1.816268 1.815566 17 C 1.455131 6.222256 6.137833 5.194988 6.479115 18 H 2.005299 7.088680 7.125395 6.220688 7.456263 19 H 2.077939 6.147182 5.912799 5.000265 6.077828 20 H 2.105585 6.448639 6.227315 5.198303 6.666964 21 H 4.919532 4.186838 5.514705 5.603399 5.994166 22 H 2.578258 4.441407 5.255388 4.902751 5.613791 16 17 18 19 20 16 H 0.000000 17 C 6.972622 0.000000 18 H 7.980402 1.094423 0.000000 19 H 6.813128 1.094506 1.815456 0.000000 20 H 6.938660 1.095864 1.816303 1.802742 0.000000 21 H 6.132555 6.356343 6.648993 6.676928 6.940685 22 H 6.151364 3.907296 4.135222 4.173900 4.682732 21 22 21 H 0.000000 22 H 2.644273 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4301161 0.5925498 0.4853411 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 417.9184150800 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= 0.000115 0.000211 -0.000094 Rot= 1.000000 0.000027 -0.000045 -0.000011 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.220318480746 A.U. after 11 cycles NFock= 10 Conv=0.49D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.56D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.22D-03 Max=2.92D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.20D-04 Max=3.91D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.40D-05 Max=8.52D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.83D-05 Max=1.60D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.50D-06 Max=2.49D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.18D-07 Max=5.44D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.20D-07 Max=1.31D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=1.94D-08 Max=1.69D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.13D-09 Max=1.80D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000244195 -0.000206222 0.000022107 2 6 0.000102722 0.000180413 0.000247858 3 6 -0.000206946 -0.000759213 0.000290904 4 6 0.000144967 -0.000411553 -0.000207239 5 1 0.000025671 0.000044525 0.000036049 6 1 -0.000039383 -0.000097038 0.000088464 7 6 0.000239038 -0.000366424 -0.000060205 8 6 -0.000424985 0.000160438 0.000264723 9 8 0.001207665 -0.000352763 -0.000478206 10 8 -0.001833952 0.000083807 0.000496837 11 8 -0.000034553 0.000132812 0.000023263 12 8 0.000299695 0.000427376 -0.000096211 13 6 -0.000398465 0.000257145 -0.000117845 14 1 -0.000042973 -0.000010578 0.000006896 15 1 -0.000058277 0.000028585 -0.000018450 16 1 -0.000032829 0.000043908 -0.000019938 17 6 0.000563822 0.000672014 -0.000302017 18 1 0.000013806 0.000089199 -0.000036901 19 1 0.000090310 0.000038940 -0.000028228 20 1 0.000064055 0.000075364 -0.000033202 21 1 0.000038275 -0.000018421 -0.000000593 22 1 0.000038140 -0.000012312 -0.000078066 ------------------------------------------------------------------- Cartesian Forces: Max 0.001833952 RMS 0.000359257 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 12 Maximum DWI gradient std dev = 0.006807965 at pt 36 Point Number: 88 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17346 NET REACTION COORDINATE UP TO THIS POINT = 15.26397 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.909221 2.325190 -0.170158 2 6 0 -2.048719 1.689994 0.127788 3 6 0 0.584388 0.490973 -0.775222 4 6 0 0.383228 1.620008 -0.085563 5 1 0 -3.036092 2.150137 0.087825 6 1 0 -0.144914 0.121385 -1.513956 7 6 0 1.679935 -0.465265 -0.541620 8 6 0 -2.023040 0.271372 0.582347 9 8 0 1.660354 -1.646755 -0.808219 10 8 0 -1.757887 -0.160564 1.677944 11 8 0 2.756137 0.117383 0.090332 12 8 0 -2.325625 -0.548309 -0.481397 13 6 0 -2.164944 -1.980066 -0.268238 14 1 0 -1.103975 -2.221714 -0.410538 15 1 0 -2.501698 -2.265666 0.734018 16 1 0 -2.791978 -2.416543 -1.051783 17 6 0 3.815685 -0.788396 0.507504 18 1 0 4.647088 -0.108609 0.718307 19 1 0 3.481398 -1.319631 1.404151 20 1 0 4.055079 -1.494137 -0.295959 21 1 0 -0.879488 3.376705 -0.465072 22 1 0 1.118585 2.029698 0.616213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338171 0.000000 3 C 2.441582 3.030896 0.000000 4 C 1.474742 2.442291 1.338214 0.000000 5 H 2.149600 1.090062 4.074992 3.464513 0.000000 6 H 2.691972 2.963162 1.101910 2.136613 3.878202 7 C 3.824703 4.358452 1.472814 2.497559 5.429313 8 C 2.454593 1.489890 2.947864 2.838142 2.191024 9 O 4.773488 5.076143 2.393464 3.581204 6.105399 10 O 3.211649 2.431487 3.453806 3.296175 3.082471 11 O 4.286854 5.055804 2.367540 2.814164 6.138568 12 O 3.218706 2.336190 3.103968 3.492302 2.847875 13 C 4.485721 3.693195 3.731206 4.414418 4.236067 14 H 4.557417 4.060024 3.215934 4.132337 4.805676 15 H 4.942619 4.027400 4.404633 4.908460 4.494715 16 H 5.177458 4.336757 4.464301 5.225826 4.713053 17 C 5.698981 6.377918 3.704518 4.234844 7.467126 18 H 6.130687 6.958270 4.369858 4.670635 8.033101 19 H 5.919519 6.424106 4.052236 4.523205 7.499979 20 H 6.264772 6.897435 4.026915 4.819197 7.982026 21 H 1.092493 2.136253 3.250627 2.196466 2.541870 22 H 2.194924 3.222697 2.142226 1.095940 4.189874 6 7 8 9 10 6 H 0.000000 7 C 2.149342 0.000000 8 C 2.818571 3.939284 0.000000 9 O 2.623619 1.211354 4.379530 0.000000 10 O 3.587395 4.103404 1.207148 4.480418 0.000000 11 O 3.315095 1.377335 4.806904 2.262812 4.793139 12 O 2.504030 4.006873 1.376585 4.147460 2.266147 13 C 3.169926 4.141553 2.410935 3.877574 2.695164 14 H 2.761782 3.294305 2.836543 2.851358 3.006276 15 H 4.038048 4.728081 2.586248 4.481543 2.423986 16 H 3.696164 4.905687 3.238291 4.524949 3.689199 17 C 4.538761 2.401355 5.934596 2.667088 5.729643 18 H 5.291426 3.243242 6.682326 3.690089 6.476675 19 H 4.872578 2.785900 5.788393 2.884058 5.372942 20 H 4.661906 2.600046 6.389990 2.453652 6.282140 21 H 3.498123 4.617059 3.471007 5.639477 4.228046 22 H 3.126613 2.807228 3.600370 3.979802 3.768105 11 12 13 14 15 11 O 0.000000 12 O 5.156969 0.000000 13 C 5.361428 1.456429 0.000000 14 H 4.541223 2.073098 1.097406 0.000000 15 H 5.808450 2.111291 1.095211 1.807089 0.000000 16 H 6.205384 2.008264 1.094361 1.816180 1.815519 17 C 1.455029 6.225051 6.147339 5.205790 6.491762 18 H 2.005273 7.088819 7.132980 6.230107 7.467147 19 H 2.077771 6.154002 5.925727 5.013232 6.094383 20 H 2.105580 6.453089 6.239037 5.211365 6.681874 21 H 4.914207 4.182979 5.512363 5.603183 5.992139 22 H 2.571979 4.439983 5.257569 4.905965 5.618762 16 17 18 19 20 16 H 0.000000 17 C 6.981651 0.000000 18 H 7.987458 1.094431 0.000000 19 H 6.825692 1.094502 1.815431 0.000000 20 H 6.950129 1.095871 1.816288 1.802758 0.000000 21 H 6.128912 6.351269 6.640094 6.675844 6.935680 22 H 6.151729 3.902284 4.127119 4.173936 4.676801 21 22 21 H 0.000000 22 H 2.641193 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4312600 0.5909843 0.4845033 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 417.8144861952 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= 0.000113 0.000207 -0.000093 Rot= 1.000000 0.000027 -0.000045 -0.000011 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.220457383289 A.U. after 11 cycles NFock= 10 Conv=0.37D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.57D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.22D-03 Max=2.93D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.19D-04 Max=3.89D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.40D-05 Max=8.54D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.83D-05 Max=1.61D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.49D-06 Max=2.50D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.14D-07 Max=5.47D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.20D-07 Max=1.33D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=1.93D-08 Max=1.67D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.12D-09 Max=1.79D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000239215 -0.000205888 0.000022298 2 6 0.000100967 0.000171339 0.000234564 3 6 -0.000183509 -0.000729424 0.000281152 4 6 0.000141395 -0.000404687 -0.000190436 5 1 0.000025308 0.000043036 0.000033763 6 1 -0.000035626 -0.000092592 0.000083999 7 6 0.000243129 -0.000350501 -0.000059088 8 6 -0.000420987 0.000154517 0.000255895 9 8 0.001179975 -0.000327739 -0.000470899 10 8 -0.001813873 0.000090154 0.000474834 11 8 -0.000018471 0.000125723 0.000024818 12 8 0.000290626 0.000405768 -0.000086339 13 6 -0.000407738 0.000244670 -0.000100674 14 1 -0.000044117 -0.000011700 0.000009301 15 1 -0.000059720 0.000028465 -0.000017352 16 1 -0.000032908 0.000042515 -0.000018662 17 6 0.000557055 0.000650804 -0.000304282 18 1 0.000014021 0.000086144 -0.000036633 19 1 0.000089080 0.000037501 -0.000028851 20 1 0.000062468 0.000073678 -0.000033667 21 1 0.000037565 -0.000018477 -0.000000661 22 1 0.000036145 -0.000013304 -0.000073081 ------------------------------------------------------------------- Cartesian Forces: Max 0.001813873 RMS 0.000351654 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 12 Maximum DWI gradient std dev = 0.006773952 at pt 36 Point Number: 89 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17346 NET REACTION COORDINATE UP TO THIS POINT = 15.43743 # OF POINTS ALONG THE PATH = 89 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.906861 2.323210 -0.169963 2 6 0 -2.047786 1.691636 0.129994 3 6 0 0.582730 0.483943 -0.772564 4 6 0 0.384552 1.616183 -0.087296 5 1 0 -3.033657 2.155280 0.091632 6 1 0 -0.150128 0.110171 -1.505708 7 6 0 1.682349 -0.468438 -0.542145 8 6 0 -2.027206 0.273011 0.584494 9 8 0 1.668899 -1.649278 -0.811695 10 8 0 -1.771022 -0.160005 1.681717 11 8 0 2.756039 0.118375 0.090522 12 8 0 -2.323568 -0.545409 -0.482122 13 6 0 -2.168978 -1.977759 -0.269118 14 1 0 -1.108699 -2.223273 -0.409370 15 1 0 -2.508841 -2.262604 0.732335 16 1 0 -2.796015 -2.411751 -1.054065 17 6 0 3.821131 -0.782185 0.504510 18 1 0 4.649483 -0.098317 0.714166 19 1 0 3.491504 -1.315889 1.401410 20 1 0 4.062514 -1.485997 -0.300060 21 1 0 -0.875116 3.374689 -0.465177 22 1 0 1.123567 2.028815 0.609022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338122 0.000000 3 C 2.442316 3.031954 0.000000 4 C 1.474608 2.443189 1.338220 0.000000 5 H 2.149394 1.090128 4.076573 3.465082 0.000000 6 H 2.693400 2.962711 1.101947 2.136784 3.879266 7 C 3.825680 4.362522 1.472850 2.497361 5.433809 8 C 2.455136 1.489795 2.949213 2.841124 2.190615 9 O 4.777763 5.085492 2.394144 3.582950 6.115937 10 O 3.215875 2.431669 3.460970 3.306168 3.079474 11 O 4.283221 5.055041 2.366819 2.810516 6.137553 12 O 3.214573 2.335618 3.096851 3.487446 2.850814 13 C 4.483426 3.693025 3.726303 4.412481 4.237903 14 H 4.557254 4.061934 3.212765 4.132185 4.809178 15 H 4.940666 4.026338 4.400688 4.908004 4.494845 16 H 5.174012 4.335853 4.458722 5.222537 4.714538 17 C 5.696692 6.379987 3.704219 4.232314 7.469089 18 H 6.125229 6.956910 4.368967 4.665992 8.030995 19 H 5.920968 6.430041 4.052965 4.523985 7.506148 20 H 6.262721 6.900585 4.026516 4.816243 7.985485 21 H 1.092597 2.135896 3.252109 2.195883 2.540924 22 H 2.194566 3.225002 2.141941 1.096024 4.191204 6 7 8 9 10 6 H 0.000000 7 C 2.149701 0.000000 8 C 2.814051 3.947133 0.000000 9 O 2.624151 1.211288 4.393828 0.000000 10 O 3.586081 4.119038 1.207076 4.502010 0.000000 11 O 3.315694 1.377472 4.811169 2.262845 4.806629 12 O 2.490252 4.007106 1.376703 4.155350 2.266284 13 C 3.156638 4.145517 2.411372 3.889934 2.695989 14 H 2.750596 3.299549 2.839517 2.864679 3.011378 15 H 4.025224 4.733858 2.585184 4.495966 2.422112 16 H 3.683041 4.908592 3.237884 4.536030 3.688560 17 C 4.539622 2.401731 5.943305 2.667648 5.748487 18 H 5.292218 3.243330 6.688263 3.690205 6.493292 19 H 4.873034 2.787224 5.800699 2.886325 5.395259 20 H 4.663442 2.599849 6.400097 2.453126 6.302051 21 H 3.502198 4.616945 3.471243 5.642015 4.231533 22 H 3.126592 2.806011 3.607051 3.980476 3.784211 11 12 13 14 15 11 O 0.000000 12 O 5.154701 0.000000 13 C 5.364598 1.456329 0.000000 14 H 4.546362 2.072783 1.097333 0.000000 15 H 5.813772 2.111396 1.095241 1.807052 0.000000 16 H 6.207812 2.008372 1.094380 1.816092 1.815473 17 C 1.454928 6.227908 6.157053 5.216813 6.504775 18 H 2.005247 7.089036 7.140767 6.239746 7.478373 19 H 2.077607 6.160876 5.938837 5.026344 6.111306 20 H 2.105574 6.457546 6.250943 5.224651 6.697139 21 H 4.908938 4.179171 5.510102 5.603112 5.990173 22 H 2.565851 4.438464 5.259716 4.909215 5.623689 16 17 18 19 20 16 H 0.000000 17 C 6.990799 0.000000 18 H 7.994627 1.094440 0.000000 19 H 6.838360 1.094497 1.815407 0.000000 20 H 6.961679 1.095879 1.816272 1.802773 0.000000 21 H 6.125319 6.346230 6.631275 6.674807 6.930637 22 H 6.152041 3.897371 4.119202 4.173973 4.670947 21 22 21 H 0.000000 22 H 2.638184 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4324213 0.5893938 0.4836411 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 417.7074589625 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= 0.000110 0.000203 -0.000092 Rot= 1.000000 0.000027 -0.000045 -0.000010 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.220593141882 A.U. after 10 cycles NFock= 9 Conv=0.96D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.57D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.23D-03 Max=2.94D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.19D-04 Max=3.88D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.39D-05 Max=8.55D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.82D-05 Max=1.62D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.48D-06 Max=2.51D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.10D-07 Max=5.49D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.19D-07 Max=1.34D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=1.92D-08 Max=1.66D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.10D-09 Max=1.77D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000234178 -0.000205525 0.000022716 2 6 0.000098937 0.000162337 0.000221291 3 6 -0.000160459 -0.000699905 0.000270917 4 6 0.000137840 -0.000397792 -0.000173302 5 1 0.000024910 0.000041553 0.000031464 6 1 -0.000032000 -0.000088230 0.000079479 7 6 0.000247306 -0.000334624 -0.000058213 8 6 -0.000417083 0.000148683 0.000247061 9 8 0.001152567 -0.000303419 -0.000463376 10 8 -0.001792511 0.000096630 0.000452857 11 8 -0.000002076 0.000119022 0.000025847 12 8 0.000280101 0.000384226 -0.000076387 13 6 -0.000416742 0.000232396 -0.000083943 14 1 -0.000045244 -0.000012712 0.000011627 15 1 -0.000061070 0.000028323 -0.000016307 16 1 -0.000032958 0.000041105 -0.000017410 17 6 0.000550277 0.000629578 -0.000305877 18 1 0.000014258 0.000083098 -0.000036272 19 1 0.000087778 0.000036064 -0.000029414 20 1 0.000060918 0.000071963 -0.000034040 21 1 0.000036861 -0.000018531 -0.000000705 22 1 0.000034212 -0.000014240 -0.000068010 ------------------------------------------------------------------- Cartesian Forces: Max 0.001792511 RMS 0.000344090 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 90 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 12 Maximum DWI gradient std dev = 0.006741624 at pt 36 Point Number: 90 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17346 NET REACTION COORDINATE UP TO THIS POINT = 15.61090 # OF POINTS ALONG THE PATH = 90 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.904495 2.321187 -0.169756 2 6 0 -2.046852 1.693228 0.132118 3 6 0 0.581255 0.477051 -0.769942 4 6 0 0.385876 1.612328 -0.088901 5 1 0 -3.031204 2.160366 0.095255 6 1 0 -0.154954 0.099258 -1.497697 7 6 0 1.684859 -0.471531 -0.542677 8 6 0 -2.031429 0.274633 0.586596 9 8 0 1.677441 -1.651675 -0.815195 10 8 0 -1.784302 -0.159386 1.685422 11 8 0 2.756060 0.119341 0.090723 12 8 0 -2.321547 -0.542599 -0.482793 13 6 0 -2.173197 -1.975519 -0.269854 14 1 0 -1.113629 -2.224998 -0.407907 15 1 0 -2.516320 -2.259506 0.730763 16 1 0 -2.800159 -2.407017 -1.056261 17 6 0 3.826637 -0.776039 0.501432 18 1 0 4.651948 -0.088150 0.709972 19 1 0 3.501689 -1.312234 1.398549 20 1 0 4.069946 -1.477869 -0.304299 21 1 0 -0.870726 3.372622 -0.465289 22 1 0 1.128368 2.027747 0.602175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338073 0.000000 3 C 2.443054 3.033108 0.000000 4 C 1.474474 2.444086 1.338224 0.000000 5 H 2.149183 1.090196 4.078232 3.465645 0.000000 6 H 2.694847 2.962484 1.101979 2.136956 3.880525 7 C 3.826630 4.366600 1.472888 2.497146 5.438299 8 C 2.455693 1.489698 2.950811 2.844132 2.190196 9 O 4.781905 5.094717 2.394817 3.584600 6.126330 10 O 3.220091 2.431844 3.468389 3.316152 3.076467 11 O 4.279677 5.054384 2.366111 2.806964 6.136631 12 O 3.210498 2.335058 3.090048 3.482671 2.853730 13 C 4.481217 3.692865 3.721853 4.410696 4.239697 14 H 4.557220 4.063869 3.210105 4.132233 4.812659 15 H 4.938791 4.025280 4.397252 4.907717 4.494913 16 H 5.170623 4.334943 4.453514 5.219361 4.715969 17 C 5.694464 6.382127 3.703935 4.229850 7.471108 18 H 6.119876 6.955655 4.368082 4.661458 8.028980 19 H 5.922481 6.436066 4.053743 4.524805 7.512404 20 H 6.260669 6.903733 4.026102 4.813323 7.988913 21 H 1.092701 2.135539 3.253520 2.195302 2.539968 22 H 2.194200 3.227208 2.141657 1.096108 4.192445 6 7 8 9 10 6 H 0.000000 7 C 2.150064 0.000000 8 C 2.810016 3.955100 0.000000 9 O 2.624738 1.211223 4.408105 0.000000 10 O 3.585235 4.134844 1.207006 4.523679 0.000000 11 O 3.316246 1.377606 4.815606 2.262876 4.820337 12 O 2.477122 4.007483 1.376819 4.163225 2.266415 13 C 3.144137 4.149820 2.411802 3.902522 2.696791 14 H 2.740231 3.305200 2.842455 2.878307 3.016385 15 H 4.013209 4.740085 2.584137 4.510773 2.420274 16 H 3.670612 4.911747 3.237464 4.547258 3.687903 17 C 4.540455 2.402104 5.952151 2.668200 5.767558 18 H 5.292941 3.243413 6.694352 3.690316 6.510137 19 H 4.873560 2.788549 5.813158 2.888557 5.417845 20 H 4.664902 2.599649 6.410283 2.452611 6.322151 21 H 3.506152 4.616765 3.471488 5.644391 4.235004 22 H 3.126570 2.804774 3.613580 3.981025 3.800081 11 12 13 14 15 11 O 0.000000 12 O 5.152589 0.000000 13 C 5.368056 1.456231 0.000000 14 H 4.551819 2.072472 1.097261 0.000000 15 H 5.819498 2.111498 1.095271 1.807015 0.000000 16 H 6.210446 2.008479 1.094398 1.816006 1.815428 17 C 1.454828 6.230839 6.166980 5.228060 6.518157 18 H 2.005221 7.089346 7.148763 6.249612 7.489945 19 H 2.077445 6.167808 5.952129 5.039601 6.128596 20 H 2.105568 6.462025 6.263040 5.238166 6.712764 21 H 4.903730 4.175421 5.507925 5.603181 5.988270 22 H 2.559879 4.436862 5.261834 4.912500 5.628571 16 17 18 19 20 16 H 0.000000 17 C 7.000066 0.000000 18 H 8.001913 1.094448 0.000000 19 H 6.851126 1.094493 1.815383 0.000000 20 H 6.973314 1.095886 1.816257 1.802787 0.000000 21 H 6.121779 6.341227 6.622545 6.673813 6.925562 22 H 6.152305 3.892560 4.111479 4.174007 4.665181 21 22 21 H 0.000000 22 H 2.635250 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4336017 0.5877772 0.4827537 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 417.5972047850 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= 0.000107 0.000199 -0.000091 Rot= 1.000000 0.000027 -0.000045 -0.000009 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.220725792100 A.U. after 10 cycles NFock= 9 Conv=0.88D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.58D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.23D-03 Max=2.95D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.19D-04 Max=3.86D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.39D-05 Max=8.56D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.82D-05 Max=1.62D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.47D-06 Max=2.51D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.05D-07 Max=5.52D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.18D-07 Max=1.36D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=1.91D-08 Max=1.64D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.09D-09 Max=1.76D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000229099 -0.000205078 0.000023390 2 6 0.000096683 0.000153449 0.000208079 3 6 -0.000138008 -0.000670830 0.000260451 4 6 0.000134360 -0.000390807 -0.000155988 5 1 0.000024478 0.000040078 0.000029161 6 1 -0.000028532 -0.000083980 0.000074982 7 6 0.000251451 -0.000318865 -0.000057542 8 6 -0.000413209 0.000142936 0.000238217 9 8 0.001125485 -0.000279868 -0.000455672 10 8 -0.001769864 0.000103176 0.000430941 11 8 0.000014452 0.000112715 0.000026373 12 8 0.000268373 0.000362821 -0.000066490 13 6 -0.000425414 0.000220351 -0.000067708 14 1 -0.000046348 -0.000013626 0.000013866 15 1 -0.000062323 0.000028169 -0.000015318 16 1 -0.000032981 0.000039685 -0.000016186 17 6 0.000543461 0.000608419 -0.000306840 18 1 0.000014510 0.000080073 -0.000035826 19 1 0.000086409 0.000034634 -0.000029916 20 1 0.000059406 0.000070229 -0.000034327 21 1 0.000036160 -0.000018578 -0.000000727 22 1 0.000032352 -0.000015103 -0.000062920 ------------------------------------------------------------------- Cartesian Forces: Max 0.001769864 RMS 0.000336589 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 91 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 12 Maximum DWI gradient std dev = 0.006716721 at pt 36 Point Number: 91 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17346 NET REACTION COORDINATE UP TO THIS POINT = 15.78436 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.902125 2.319119 -0.169535 2 6 0 -2.045919 1.694770 0.134156 3 6 0 0.579966 0.470300 -0.767362 4 6 0 0.387200 1.608444 -0.090371 5 1 0 -3.028738 2.165393 0.098682 6 1 0 -0.159394 0.088651 -1.489933 7 6 0 1.687467 -0.474540 -0.543217 8 6 0 -2.035711 0.276237 0.588651 9 8 0 1.685979 -1.653948 -0.818716 10 8 0 -1.797718 -0.158706 1.689053 11 8 0 2.756208 0.120282 0.090929 12 8 0 -2.319571 -0.539884 -0.483406 13 6 0 -2.177603 -1.973350 -0.270445 14 1 0 -1.118768 -2.226886 -0.406146 15 1 0 -2.524137 -2.256372 0.729302 16 1 0 -2.804411 -2.402347 -1.058367 17 6 0 3.832204 -0.769963 0.498275 18 1 0 4.654486 -0.078118 0.705731 19 1 0 3.511946 -1.308669 1.395567 20 1 0 4.077374 -1.469758 -0.308671 21 1 0 -0.866319 3.370501 -0.465404 22 1 0 1.132986 2.026493 0.595689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338023 0.000000 3 C 2.443793 3.034359 0.000000 4 C 1.474342 2.444981 1.338226 0.000000 5 H 2.148966 1.090265 4.079966 3.466204 0.000000 6 H 2.696310 2.962476 1.102007 2.137127 3.881970 7 C 3.827553 4.370688 1.472930 2.496916 5.442782 8 C 2.456263 1.489599 2.952659 2.847164 2.189767 9 O 4.785915 5.103816 2.395481 3.586156 6.136574 10 O 3.224291 2.432011 3.476061 3.326114 3.073455 11 O 4.276228 5.053840 2.365418 2.803514 6.135808 12 O 3.206488 2.334512 3.083572 3.477988 2.856618 13 C 4.479097 3.692715 3.717867 4.409069 4.241447 14 H 4.557311 4.065823 3.207956 4.132483 4.816113 15 H 4.936998 4.024228 4.394336 4.907601 4.494920 16 H 5.167297 4.334027 4.448684 5.216305 4.717344 17 C 5.692300 6.384342 3.703666 4.227456 7.473187 18 H 6.114635 6.954514 4.367205 4.657038 8.027066 19 H 5.924054 6.442179 4.054565 4.525660 7.518747 20 H 6.258622 6.906884 4.025678 4.810443 7.992314 21 H 1.092806 2.135182 3.254856 2.194722 2.539003 22 H 2.193827 3.229317 2.141373 1.096194 4.193597 6 7 8 9 10 6 H 0.000000 7 C 2.150431 0.000000 8 C 2.806468 3.963186 0.000000 9 O 2.625373 1.211158 4.422360 0.000000 10 O 3.584863 4.150818 1.206939 4.545415 0.000000 11 O 3.316755 1.377738 4.820221 2.262904 4.834260 12 O 2.464653 4.008017 1.376930 4.171091 2.266540 13 C 3.132437 4.154467 2.412223 3.915340 2.697568 14 H 2.730696 3.311263 2.845352 2.892245 3.021291 15 H 4.002017 4.746771 2.583109 4.525964 2.418472 16 H 3.658884 4.915158 3.237032 4.558633 3.687231 17 C 4.541261 2.402473 5.961135 2.668741 5.786848 18 H 5.293600 3.243489 6.700598 3.690422 6.527201 19 H 4.874152 2.789870 5.825765 2.890748 5.440687 20 H 4.666285 2.599447 6.420552 2.452109 6.342433 21 H 3.509978 4.616516 3.471740 5.646604 4.238454 22 H 3.126548 2.803520 3.619957 3.981455 3.815700 11 12 13 14 15 11 O 0.000000 12 O 5.150651 0.000000 13 C 5.371812 1.456136 0.000000 14 H 4.557600 2.072166 1.097190 0.000000 15 H 5.825636 2.111596 1.095300 1.806979 0.000000 16 H 6.213293 2.008586 1.094417 1.815921 1.815385 17 C 1.454729 6.233857 6.177123 5.239536 6.531911 18 H 2.005195 7.089764 7.156973 6.259708 7.501865 19 H 2.077287 6.174800 5.965598 5.053000 6.146246 20 H 2.105561 6.466537 6.275332 5.251917 6.728751 21 H 4.898584 4.171735 5.505835 5.603390 5.986433 22 H 2.554069 4.435187 5.263927 4.915822 5.633412 16 17 18 19 20 16 H 0.000000 17 C 7.009456 0.000000 18 H 8.009321 1.094457 0.000000 19 H 6.863984 1.094488 1.815360 0.000000 20 H 6.985035 1.095893 1.816241 1.802800 0.000000 21 H 6.118299 6.336264 6.613911 6.672859 6.920460 22 H 6.152529 3.887857 4.103957 4.174034 4.659512 21 22 21 H 0.000000 22 H 2.632394 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4348024 0.5861343 0.4818407 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 417.4836368292 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= 0.000105 0.000194 -0.000090 Rot= 1.000000 0.000027 -0.000046 -0.000008 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.220855380762 A.U. after 10 cycles NFock= 9 Conv=0.90D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.59D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.23D-03 Max=2.95D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.18D-04 Max=3.84D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.39D-05 Max=8.57D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.82D-05 Max=1.63D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.46D-06 Max=2.52D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.01D-07 Max=5.55D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.18D-07 Max=1.37D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=1.90D-08 Max=1.63D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.08D-09 Max=1.74D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000224017 -0.000204495 0.000024309 2 6 0.000094244 0.000144683 0.000194998 3 6 -0.000116379 -0.000642338 0.000249998 4 6 0.000130985 -0.000383691 -0.000138661 5 1 0.000024020 0.000038613 0.000026870 6 1 -0.000025242 -0.000079863 0.000070571 7 6 0.000255476 -0.000303326 -0.000056989 8 6 -0.000409304 0.000137313 0.000229355 9 8 0.001098767 -0.000257161 -0.000447831 10 8 -0.001745949 0.000109730 0.000409134 11 8 0.000030933 0.000106815 0.000026417 12 8 0.000255695 0.000341625 -0.000056766 13 6 -0.000433690 0.000208564 -0.000052031 14 1 -0.000047425 -0.000014442 0.000016011 15 1 -0.000063473 0.000028003 -0.000014388 16 1 -0.000032975 0.000038259 -0.000014990 17 6 0.000536583 0.000587420 -0.000307224 18 1 0.000014774 0.000077080 -0.000035304 19 1 0.000084976 0.000033215 -0.000030359 20 1 0.000057930 0.000068484 -0.000034530 21 1 0.000035464 -0.000018609 -0.000000713 22 1 0.000030574 -0.000015881 -0.000057877 ------------------------------------------------------------------- Cartesian Forces: Max 0.001745949 RMS 0.000329170 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 92 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 12 Maximum DWI gradient std dev = 0.006702889 at pt 36 Point Number: 92 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17346 NET REACTION COORDINATE UP TO THIS POINT = 15.95782 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.899751 2.317008 -0.169297 2 6 0 -2.044989 1.696260 0.136105 3 6 0 0.578864 0.463691 -0.764825 4 6 0 0.388526 1.604535 -0.091700 5 1 0 -3.026261 2.170356 0.101907 6 1 0 -0.163452 0.078349 -1.482424 7 6 0 1.690175 -0.477463 -0.543765 8 6 0 -2.040051 0.277823 0.590655 9 8 0 1.694513 -1.656094 -0.822259 10 8 0 -1.811262 -0.157960 1.692605 11 8 0 2.756486 0.121199 0.091139 12 8 0 -2.317650 -0.537266 -0.483960 13 6 0 -2.182199 -1.971251 -0.270889 14 1 0 -1.124121 -2.228931 -0.404085 15 1 0 -2.532292 -2.253203 0.727952 16 1 0 -2.808768 -2.397746 -1.060383 17 6 0 3.837832 -0.763960 0.495041 18 1 0 4.657101 -0.068226 0.701453 19 1 0 3.522267 -1.305197 1.392468 20 1 0 4.084799 -1.461669 -0.313171 21 1 0 -0.861894 3.368329 -0.465518 22 1 0 1.137424 2.025058 0.589580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337972 0.000000 3 C 2.444533 3.035705 0.000000 4 C 1.474212 2.445875 1.338226 0.000000 5 H 2.148744 1.090336 4.081771 3.466758 0.000000 6 H 2.697784 2.962677 1.102030 2.137297 3.883590 7 C 3.828449 4.374786 1.472974 2.496672 5.447257 8 C 2.456846 1.489498 2.954757 2.850222 2.189330 9 O 4.789792 5.112790 2.396135 3.587620 6.146667 10 O 3.228467 2.432171 3.483979 3.336046 3.070440 11 O 4.272877 5.053415 2.364744 2.800169 6.135090 12 O 3.202551 2.333980 3.077433 3.473409 2.859473 13 C 4.477071 3.692575 3.714348 4.407605 4.243151 14 H 4.557525 4.067792 3.206322 4.132934 4.819533 15 H 4.935289 4.023184 4.391945 4.907662 4.494865 16 H 5.164038 4.333108 4.444235 5.213376 4.718663 17 C 5.690203 6.386635 3.703413 4.225132 7.475329 18 H 6.109513 6.953491 4.366340 4.652735 8.025257 19 H 5.925684 6.448374 4.055429 4.526547 7.525174 20 H 6.256584 6.910041 4.025244 4.807607 7.995691 21 H 1.092911 2.134825 3.256115 2.194142 2.538029 22 H 2.193447 3.231331 2.141091 1.096280 4.194664 6 7 8 9 10 6 H 0.000000 7 C 2.150800 0.000000 8 C 2.803404 3.971393 0.000000 9 O 2.626051 1.211094 4.436590 0.000000 10 O 3.584959 4.166953 1.206874 4.567210 0.000000 11 O 3.317224 1.377867 4.825020 2.262930 4.848396 12 O 2.452852 4.008718 1.377037 4.178956 2.266659 13 C 3.121541 4.159465 2.412633 3.928388 2.698320 14 H 2.721992 3.317742 2.848202 2.906494 3.026086 15 H 3.991654 4.753919 2.582101 4.541539 2.416710 16 H 3.647857 4.918829 3.236591 4.570152 3.686544 17 C 4.542040 2.402837 5.970257 2.669269 5.806346 18 H 5.294198 3.243561 6.707002 3.690522 6.544475 19 H 4.874805 2.791183 5.838514 2.892893 5.463768 20 H 4.667595 2.599242 6.430904 2.451619 6.362887 21 H 3.513671 4.616199 3.472000 5.648655 4.241876 22 H 3.126524 2.802252 3.626180 3.981773 3.831054 11 12 13 14 15 11 O 0.000000 12 O 5.148900 0.000000 13 C 5.375874 1.456042 0.000000 14 H 4.563712 2.071865 1.097119 0.000000 15 H 5.832194 2.111692 1.095328 1.806943 0.000000 16 H 6.216361 2.008692 1.094435 1.815836 1.815343 17 C 1.454632 6.236970 6.187485 5.251242 6.546035 18 H 2.005169 7.090300 7.165401 6.270039 7.514133 19 H 2.077133 6.181855 5.979241 5.066538 6.164250 20 H 2.105553 6.471093 6.287824 5.265909 6.745098 21 H 4.893505 4.168121 5.503835 5.603735 5.984665 22 H 2.548428 4.433456 5.266003 4.919185 5.638216 16 17 18 19 20 16 H 0.000000 17 C 7.018967 0.000000 18 H 8.016853 1.094465 0.000000 19 H 6.876928 1.094483 1.815337 0.000000 20 H 6.996844 1.095900 1.816226 1.802812 0.000000 21 H 6.114884 6.331344 6.605379 6.671943 6.915335 22 H 6.152723 3.883268 4.096643 4.174051 4.653950 21 22 21 H 0.000000 22 H 2.629616 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4360248 0.5844649 0.4809018 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 417.3667116380 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= 0.000102 0.000190 -0.000089 Rot= 1.000000 0.000027 -0.000046 -0.000008 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.220981964209 A.U. after 10 cycles NFock= 9 Conv=0.78D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.59D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.23D-03 Max=2.96D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.18D-04 Max=3.83D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.38D-05 Max=8.58D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.81D-05 Max=1.63D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.45D-06 Max=2.52D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.97D-07 Max=5.57D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.17D-07 Max=1.39D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=1.89D-08 Max=1.61D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.06D-09 Max=1.73D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000218948 -0.000203742 0.000025471 2 6 0.000091672 0.000136111 0.000182102 3 6 -0.000095722 -0.000614595 0.000239774 4 6 0.000127754 -0.000376414 -0.000121479 5 1 0.000023537 0.000037165 0.000024605 6 1 -0.000022142 -0.000075902 0.000066307 7 6 0.000259238 -0.000288066 -0.000056507 8 6 -0.000405309 0.000131787 0.000220509 9 8 0.001072440 -0.000235359 -0.000439884 10 8 -0.001720802 0.000116234 0.000387479 11 8 0.000047200 0.000101318 0.000026020 12 8 0.000242313 0.000320724 -0.000047329 13 6 -0.000441496 0.000197066 -0.000036976 14 1 -0.000048468 -0.000015165 0.000018056 15 1 -0.000064514 0.000027833 -0.000013521 16 1 -0.000032939 0.000036833 -0.000013826 17 6 0.000529620 0.000566669 -0.000307075 18 1 0.000015041 0.000074133 -0.000034716 19 1 0.000083489 0.000031811 -0.000030744 20 1 0.000056489 0.000066740 -0.000034659 21 1 0.000034767 -0.000018621 -0.000000665 22 1 0.000028882 -0.000016558 -0.000052942 ------------------------------------------------------------------- Cartesian Forces: Max 0.001720802 RMS 0.000321852 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 93 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 12 Maximum DWI gradient std dev = 0.006704566 at pt 36 Point Number: 93 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17346 NET REACTION COORDINATE UP TO THIS POINT = 16.13128 # OF POINTS ALONG THE PATH = 93 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.897375 2.314856 -0.169039 2 6 0 -2.044065 1.697696 0.137962 3 6 0 0.577946 0.457227 -0.762330 4 6 0 0.389854 1.600602 -0.092881 5 1 0 -3.023777 2.175252 0.104920 6 1 0 -0.167135 0.068351 -1.475170 7 6 0 1.692985 -0.480298 -0.544323 8 6 0 -2.044450 0.279389 0.592607 9 8 0 1.703041 -1.658115 -0.825821 10 8 0 -1.824923 -0.157147 1.696075 11 8 0 2.756899 0.122094 0.091349 12 8 0 -2.315793 -0.534750 -0.484455 13 6 0 -2.186987 -1.969225 -0.271186 14 1 0 -1.129688 -2.231130 -0.401725 15 1 0 -2.540784 -2.250001 0.726711 16 1 0 -2.813231 -2.393220 -1.062307 17 6 0 3.843519 -0.758034 0.491735 18 1 0 4.659792 -0.058480 0.697145 19 1 0 3.532644 -1.301820 1.389251 20 1 0 4.092222 -1.453608 -0.317794 21 1 0 -0.857454 3.366106 -0.465626 22 1 0 1.141683 2.023449 0.583857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337921 0.000000 3 C 2.445271 3.037142 0.000000 4 C 1.474082 2.446769 1.338225 0.000000 5 H 2.148518 1.090408 4.083644 3.467309 0.000000 6 H 2.699262 2.963077 1.102049 2.137464 3.885373 7 C 3.829319 4.378893 1.473021 2.496416 5.451725 8 C 2.457440 1.489395 2.957101 2.853303 2.188885 9 O 4.793540 5.121635 2.396777 3.588996 6.156606 10 O 3.232614 2.432321 3.492133 3.345935 3.067428 11 O 4.269628 5.053112 2.364089 2.796931 6.134481 12 O 3.198695 2.333464 3.071638 3.468946 2.862292 13 C 4.475140 3.692444 3.711300 4.406310 4.244805 14 H 4.557861 4.069769 3.205201 4.133589 4.822911 15 H 4.933668 4.022147 4.390080 4.907903 4.494749 16 H 5.160853 4.332188 4.440171 5.210581 4.719924 17 C 5.688176 6.389006 3.703175 4.222883 7.477536 18 H 6.104515 6.952592 4.365489 4.648555 8.023561 19 H 5.927367 6.454650 4.056327 4.527460 7.531680 20 H 6.254561 6.913208 4.024803 4.804822 7.999048 21 H 1.093016 2.134468 3.257297 2.193563 2.537048 22 H 2.193063 3.233253 2.140810 1.096367 4.195650 6 7 8 9 10 6 H 0.000000 7 C 2.151171 0.000000 8 C 2.800813 3.979718 0.000000 9 O 2.626765 1.211031 4.450792 0.000000 10 O 3.585513 4.183238 1.206813 4.589051 0.000000 11 O 3.317656 1.377994 4.830005 2.262954 4.862737 12 O 2.441716 4.009594 1.377139 4.186826 2.266771 13 C 3.111446 4.164816 2.413032 3.941666 2.699043 14 H 2.714112 3.324639 2.850998 2.921054 3.030762 15 H 3.982115 4.761531 2.581113 4.557492 2.414987 16 H 3.637528 4.922759 3.236140 4.581814 3.685844 17 C 4.542793 2.403196 5.979515 2.669783 5.826039 18 H 5.294739 3.243628 6.713564 3.690614 6.561945 19 H 4.875515 2.792482 5.851397 2.894985 5.487070 20 H 4.668833 2.599036 6.441339 2.451142 6.383500 21 H 3.517230 4.615815 3.472267 5.650546 4.245263 22 H 3.126500 2.800977 3.632253 3.981988 3.846138 11 12 13 14 15 11 O 0.000000 12 O 5.147349 0.000000 13 C 5.380247 1.455951 0.000000 14 H 4.570157 2.071568 1.097049 0.000000 15 H 5.839175 2.111784 1.095357 1.806908 0.000000 16 H 6.219652 2.008798 1.094452 1.815754 1.815303 17 C 1.454537 6.240186 6.198067 5.263180 6.560526 18 H 2.005143 7.090966 7.174051 6.280605 7.526748 19 H 2.076984 6.188973 5.993051 5.080212 6.182600 20 H 2.105546 6.475703 6.300516 5.280144 6.761805 21 H 4.888495 4.164587 5.501929 5.604216 5.982969 22 H 2.542958 4.431683 5.268073 4.922594 5.642991 16 17 18 19 20 16 H 0.000000 17 C 7.028599 0.000000 18 H 8.024510 1.094473 0.000000 19 H 6.889951 1.094478 1.815315 0.000000 20 H 7.008741 1.095907 1.816211 1.802822 0.000000 21 H 6.111540 6.326469 6.596956 6.671062 6.910195 22 H 6.152899 3.878795 4.089542 4.174059 4.648503 21 22 21 H 0.000000 22 H 2.626916 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4372701 0.5827694 0.4799372 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 417.2464295534 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= 0.000098 0.000185 -0.000087 Rot= 1.000000 0.000026 -0.000045 -0.000007 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.221105606175 A.U. after 10 cycles NFock= 9 Conv=0.86D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.60D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.23D-03 Max=2.97D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.17D-04 Max=3.81D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.37D-05 Max=8.59D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.81D-05 Max=1.64D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.43D-06 Max=2.53D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.93D-07 Max=5.60D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.17D-07 Max=1.40D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=1.89D-08 Max=1.60D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.05D-09 Max=1.71D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000213917 -0.000202784 0.000026855 2 6 0.000089002 0.000127729 0.000169465 3 6 -0.000076205 -0.000587701 0.000229957 4 6 0.000124686 -0.000368959 -0.000104611 5 1 0.000023036 0.000035734 0.000022380 6 1 -0.000019248 -0.000072107 0.000062236 7 6 0.000262686 -0.000273194 -0.000056042 8 6 -0.000401182 0.000126411 0.000211653 9 8 0.001046519 -0.000214504 -0.000431852 10 8 -0.001694476 0.000122615 0.000366065 11 8 0.000063079 0.000096215 0.000025238 12 8 0.000228466 0.000300192 -0.000038249 13 6 -0.000448757 0.000185903 -0.000022608 14 1 -0.000049472 -0.000015802 0.000019995 15 1 -0.000065442 0.000027657 -0.000012721 16 1 -0.000032872 0.000035413 -0.000012702 17 6 0.000522563 0.000546252 -0.000306451 18 1 0.000015306 0.000071243 -0.000034072 19 1 0.000081955 0.000030429 -0.000031075 20 1 0.000055084 0.000065004 -0.000034718 21 1 0.000034072 -0.000018609 -0.000000578 22 1 0.000027284 -0.000017136 -0.000048167 ------------------------------------------------------------------- Cartesian Forces: Max 0.001694476 RMS 0.000314647 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 94 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 12 Maximum DWI gradient std dev = 0.006721723 at pt 36 Point Number: 94 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17346 NET REACTION COORDINATE UP TO THIS POINT = 16.30475 # OF POINTS ALONG THE PATH = 94 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.894997 2.312662 -0.168757 2 6 0 -2.043146 1.699078 0.139724 3 6 0 0.577210 0.450908 -0.759877 4 6 0 0.391185 1.596649 -0.093912 5 1 0 -3.021289 2.180078 0.107717 6 1 0 -0.170455 0.058651 -1.468168 7 6 0 1.695894 -0.483043 -0.544891 8 6 0 -2.048905 0.280935 0.594503 9 8 0 1.711562 -1.660010 -0.829400 10 8 0 -1.838690 -0.156265 1.699457 11 8 0 2.757449 0.122968 0.091556 12 8 0 -2.314006 -0.532338 -0.484890 13 6 0 -2.191967 -1.967273 -0.271338 14 1 0 -1.135470 -2.233478 -0.399066 15 1 0 -2.549611 -2.246766 0.725578 16 1 0 -2.817798 -2.388772 -1.064141 17 6 0 3.849263 -0.752188 0.488358 18 1 0 4.662561 -0.048885 0.692817 19 1 0 3.543069 -1.298541 1.385918 20 1 0 4.099642 -1.445578 -0.322534 21 1 0 -0.853000 3.363834 -0.465723 22 1 0 1.145768 2.021675 0.578523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337869 0.000000 3 C 2.446006 3.038664 0.000000 4 C 1.473955 2.447662 1.338222 0.000000 5 H 2.148286 1.090481 4.085578 3.467856 0.000000 6 H 2.700740 2.963661 1.102064 2.137629 3.887303 7 C 3.830164 4.383009 1.473070 2.496150 5.456182 8 C 2.458044 1.489290 2.959682 2.856407 2.188432 9 O 4.797158 5.130352 2.397408 3.590288 6.166388 10 O 3.236724 2.432461 3.500508 3.355775 3.064421 11 O 4.266484 5.052936 2.363456 2.793804 6.133985 12 O 3.194926 2.332964 3.066190 3.464609 2.865071 13 C 4.473309 3.692322 3.708721 4.405190 4.246407 14 H 4.558317 4.071752 3.204588 4.134449 4.826243 15 H 4.932135 4.021120 4.388739 4.908328 4.494572 16 H 5.157747 4.331269 4.436489 5.207927 4.721128 17 C 5.686221 6.391458 3.702953 4.220708 7.479810 18 H 6.099645 6.951819 4.364654 4.644499 8.021980 19 H 5.929101 6.461000 4.057256 4.528399 7.538262 20 H 6.252555 6.916386 4.024358 4.802090 8.002385 21 H 1.093122 2.134111 3.258400 2.192985 2.536058 22 H 2.192675 3.235087 2.140533 1.096454 4.196560 6 7 8 9 10 6 H 0.000000 7 C 2.151541 0.000000 8 C 2.798678 3.988157 0.000000 9 O 2.627510 1.210968 4.464961 0.000000 10 O 3.586508 4.199662 1.206755 4.610927 0.000000 11 O 3.318056 1.378119 4.835178 2.262974 4.877275 12 O 2.431237 4.010652 1.377237 4.194703 2.266876 13 C 3.102141 4.170519 2.413418 3.955171 2.699738 14 H 2.707044 3.331953 2.853737 2.935923 3.035313 15 H 3.973392 4.769604 2.580147 4.573820 2.413305 16 H 3.627884 4.926950 3.235682 4.593614 3.685134 17 C 4.543521 2.403548 5.988906 2.670280 5.845912 18 H 5.295230 3.243690 6.720284 3.690699 6.579598 19 H 4.876273 2.793764 5.864406 2.897018 5.510574 20 H 4.670001 2.598831 6.451855 2.450678 6.404261 21 H 3.520653 4.615365 3.472540 5.652279 4.248610 22 H 3.126475 2.799697 3.638182 3.982107 3.860946 11 12 13 14 15 11 O 0.000000 12 O 5.146006 0.000000 13 C 5.384934 1.455863 0.000000 14 H 4.576938 2.071278 1.096980 0.000000 15 H 5.846580 2.111872 1.095384 1.806874 0.000000 16 H 6.223170 2.008902 1.094469 1.815673 1.815265 17 C 1.454444 6.243512 6.208867 5.275349 6.575380 18 H 2.005118 7.091770 7.182921 6.291408 7.539706 19 H 2.076839 6.196154 6.007024 5.094017 6.201284 20 H 2.105538 6.480375 6.313409 5.294624 6.778865 21 H 4.883556 4.161137 5.500120 5.604831 5.981347 22 H 2.537664 4.429883 5.270146 4.926058 5.647746 16 17 18 19 20 16 H 0.000000 17 C 7.038350 0.000000 18 H 8.032293 1.094482 0.000000 19 H 6.903044 1.094473 1.815293 0.000000 20 H 7.020724 1.095914 1.816196 1.802832 0.000000 21 H 6.108274 6.321644 6.588648 6.670213 6.905043 22 H 6.153068 3.874445 4.082660 4.174059 4.643180 21 22 21 H 0.000000 22 H 2.624294 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4385393 0.5810486 0.4789471 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 417.1228323272 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= 0.000095 0.000180 -0.000085 Rot= 1.000000 0.000026 -0.000045 -0.000006 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.221226375484 A.U. after 10 cycles NFock= 9 Conv=0.94D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.60D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.23D-03 Max=2.97D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.17D-04 Max=3.79D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.37D-05 Max=8.60D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.81D-05 Max=1.64D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.42D-06 Max=2.53D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.89D-07 Max=5.63D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.16D-07 Max=1.41D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=1.88D-08 Max=1.58D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.04D-09 Max=1.70D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000208932 -0.000201602 0.000028432 2 6 0.000086277 0.000119579 0.000157153 3 6 -0.000057923 -0.000561765 0.000220685 4 6 0.000121791 -0.000361328 -0.000088197 5 1 0.000022523 0.000034326 0.000020211 6 1 -0.000016561 -0.000068492 0.000058394 7 6 0.000265725 -0.000258765 -0.000055546 8 6 -0.000396883 0.000121183 0.000202835 9 8 0.001021011 -0.000194644 -0.000423750 10 8 -0.001667044 0.000128817 0.000344940 11 8 0.000078416 0.000091486 0.000024131 12 8 0.000214377 0.000280115 -0.000029599 13 6 -0.000455402 0.000175102 -0.000008990 14 1 -0.000050430 -0.000016353 0.000021821 15 1 -0.000066252 0.000027481 -0.000011993 16 1 -0.000032768 0.000034008 -0.000011620 17 6 0.000515397 0.000526253 -0.000305404 18 1 0.000015562 0.000068422 -0.000033382 19 1 0.000080386 0.000029071 -0.000031355 20 1 0.000053712 0.000063287 -0.000034715 21 1 0.000033377 -0.000018569 -0.000000457 22 1 0.000025779 -0.000017611 -0.000043594 ------------------------------------------------------------------- Cartesian Forces: Max 0.001667044 RMS 0.000307567 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 95 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 12 Maximum DWI gradient std dev = 0.006757121 at pt 36 Point Number: 95 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17346 NET REACTION COORDINATE UP TO THIS POINT = 16.47821 # OF POINTS ALONG THE PATH = 95 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.892619 2.310430 -0.168449 2 6 0 -2.042236 1.700404 0.141390 3 6 0 0.576651 0.444732 -0.757462 4 6 0 0.392520 1.592681 -0.094790 5 1 0 -3.018800 2.184830 0.110294 6 1 0 -0.173426 0.049242 -1.461409 7 6 0 1.698902 -0.485698 -0.545468 8 6 0 -2.053414 0.282461 0.596341 9 8 0 1.720072 -1.661782 -0.832994 10 8 0 -1.852551 -0.155313 1.702746 11 8 0 2.758138 0.123822 0.091757 12 8 0 -2.312296 -0.530032 -0.485266 13 6 0 -2.197138 -1.965393 -0.271345 14 1 0 -1.141468 -2.235970 -0.396111 15 1 0 -2.558767 -2.243497 0.724550 16 1 0 -2.822464 -2.384407 -1.065885 17 6 0 3.855063 -0.746423 0.484916 18 1 0 4.665406 -0.039446 0.688475 19 1 0 3.553534 -1.295361 1.382472 20 1 0 4.107059 -1.437583 -0.327387 21 1 0 -0.848535 3.361517 -0.465803 22 1 0 1.149687 2.019746 0.573578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337816 0.000000 3 C 2.446736 3.040266 0.000000 4 C 1.473829 2.448556 1.338218 0.000000 5 H 2.148050 1.090556 4.087568 3.468401 0.000000 6 H 2.702213 2.964414 1.102075 2.137791 3.889362 7 C 3.830986 4.387132 1.473122 2.495877 5.460627 8 C 2.458660 1.489184 2.962492 2.859534 2.187972 9 O 4.800650 5.138938 2.398024 3.591500 6.176012 10 O 3.240791 2.432591 3.509089 3.365556 3.061422 11 O 4.263447 5.052886 2.362846 2.790787 6.133604 12 O 3.191250 2.332482 3.061090 3.460406 2.867807 13 C 4.471579 3.692210 3.706605 4.404247 4.247956 14 H 4.558893 4.073737 3.204477 4.135516 4.829523 15 H 4.930695 4.020104 4.387914 4.908939 4.494332 16 H 5.154725 4.330352 4.433186 5.205419 4.722274 17 C 5.684339 6.393990 3.702747 4.218610 7.482150 18 H 6.094905 6.951175 4.363837 4.640570 8.020518 19 H 5.930881 6.467421 4.058210 4.529359 7.544914 20 H 6.250571 6.919577 4.023911 4.799417 8.005705 21 H 1.093228 2.133754 3.259425 2.192407 2.535060 22 H 2.192285 3.236841 2.140259 1.096541 4.197400 6 7 8 9 10 6 H 0.000000 7 C 2.151911 0.000000 8 C 2.796977 3.996707 0.000000 9 O 2.628278 1.210906 4.479093 0.000000 10 O 3.587922 4.216211 1.206699 4.632825 0.000000 11 O 3.318426 1.378242 4.840537 2.262991 4.891999 12 O 2.421400 4.011894 1.377330 4.202590 2.266975 13 C 3.093609 4.176573 2.413791 3.968899 2.700402 14 H 2.700771 3.339680 2.856414 2.951097 3.039733 15 H 3.965467 4.778132 2.579202 4.590513 2.411664 16 H 3.618908 4.931398 3.235216 4.605547 3.684415 17 C 4.544226 2.403893 5.998426 2.670760 5.865951 18 H 5.295673 3.243748 6.727157 3.690777 6.597419 19 H 4.877073 2.795025 5.877532 2.898988 5.534260 20 H 4.671103 2.598628 6.462449 2.450227 6.425155 21 H 3.523942 4.614850 3.472819 5.653858 4.251911 22 H 3.126449 2.798419 3.643972 3.982140 3.875479 11 12 13 14 15 11 O 0.000000 12 O 5.144878 0.000000 13 C 5.389937 1.455776 0.000000 14 H 4.584055 2.070992 1.096912 0.000000 15 H 5.854409 2.111958 1.095411 1.806841 0.000000 16 H 6.226915 2.009004 1.094486 1.815593 1.815228 17 C 1.454354 6.246950 6.219884 5.287749 6.590590 18 H 2.005094 7.092719 7.192012 6.302447 7.553001 19 H 2.076699 6.203396 6.021152 5.107949 6.220293 20 H 2.105530 6.485113 6.326502 5.309349 6.796272 21 H 4.878691 4.157779 5.498410 5.605580 5.979801 22 H 2.532546 4.428074 5.272235 4.929585 5.652492 16 17 18 19 20 16 H 0.000000 17 C 7.048216 0.000000 18 H 8.040200 1.094489 0.000000 19 H 6.916200 1.094468 1.815273 0.000000 20 H 7.032791 1.095920 1.816181 1.802840 0.000000 21 H 6.105091 6.316872 6.580460 6.669396 6.899887 22 H 6.153242 3.870221 4.075997 4.174053 4.637986 21 22 21 H 0.000000 22 H 2.621747 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4398335 0.5793036 0.4779319 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.9960006090 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= 0.000092 0.000175 -0.000083 Rot= 1.000000 0.000026 -0.000045 -0.000005 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.221344343656 A.U. after 10 cycles NFock= 9 Conv=0.96D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.60D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.23D-03 Max=2.98D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.17D-04 Max=3.77D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.36D-05 Max=8.60D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.80D-05 Max=1.65D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.41D-06 Max=2.53D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.85D-07 Max=5.66D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.15D-07 Max=1.42D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=1.87D-08 Max=1.57D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.02D-09 Max=1.68D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000204010 -0.000200185 0.000030166 2 6 0.000083531 0.000111685 0.000145226 3 6 -0.000040949 -0.000536857 0.000212055 4 6 0.000119074 -0.000353529 -0.000072366 5 1 0.000022002 0.000032942 0.000018111 6 1 -0.000014085 -0.000065063 0.000054803 7 6 0.000268292 -0.000244845 -0.000054973 8 6 -0.000392380 0.000116118 0.000194087 9 8 0.000995914 -0.000175808 -0.000415590 10 8 -0.001638591 0.000134779 0.000324172 11 8 0.000093071 0.000087110 0.000022763 12 8 0.000200243 0.000260565 -0.000021428 13 6 -0.000461358 0.000164704 0.000003823 14 1 -0.000051336 -0.000016823 0.000023532 15 1 -0.000066942 0.000027305 -0.000011339 16 1 -0.000032625 0.000032623 -0.000010586 17 6 0.000508116 0.000506741 -0.000303991 18 1 0.000015803 0.000065679 -0.000032657 19 1 0.000078789 0.000027744 -0.000031588 20 1 0.000052372 0.000061600 -0.000034657 21 1 0.000032681 -0.000018501 -0.000000303 22 1 0.000024367 -0.000017983 -0.000039259 ------------------------------------------------------------------- Cartesian Forces: Max 0.001638591 RMS 0.000300615 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 96 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 12 Maximum DWI gradient std dev = 0.006810577 at pt 36 Point Number: 96 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17346 NET REACTION COORDINATE UP TO THIS POINT = 16.65167 # OF POINTS ALONG THE PATH = 96 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.890240 2.308161 -0.168112 2 6 0 -2.041335 1.701674 0.142960 3 6 0 0.576263 0.438698 -0.755082 4 6 0 0.393860 1.588702 -0.095513 5 1 0 -3.016311 2.189506 0.112649 6 1 0 -0.176064 0.040114 -1.454883 7 6 0 1.702006 -0.488263 -0.546052 8 6 0 -2.057973 0.283965 0.598119 9 8 0 1.728571 -1.663433 -0.836602 10 8 0 -1.866494 -0.154289 1.705940 11 8 0 2.758965 0.124658 0.091950 12 8 0 -2.310665 -0.527835 -0.485583 13 6 0 -2.202496 -1.963588 -0.271211 14 1 0 -1.147680 -2.238602 -0.392863 15 1 0 -2.568248 -2.240196 0.723624 16 1 0 -2.827228 -2.380128 -1.067541 17 6 0 3.860916 -0.740741 0.481411 18 1 0 4.668327 -0.030164 0.684124 19 1 0 3.564031 -1.292282 1.378912 20 1 0 4.114472 -1.429624 -0.332348 21 1 0 -0.844060 3.359157 -0.465862 22 1 0 1.153447 2.017675 0.569018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337763 0.000000 3 C 2.447459 3.041941 0.000000 4 C 1.473705 2.449450 1.338212 0.000000 5 H 2.147809 1.090632 4.089606 3.468943 0.000000 6 H 2.703676 2.965319 1.102083 2.137948 3.891535 7 C 3.831784 4.391259 1.473176 2.495599 5.465057 8 C 2.459284 1.489075 2.965518 2.862682 2.187505 9 O 4.804020 5.147395 2.398627 3.592638 6.185476 10 O 3.244812 2.432709 3.517858 3.375271 3.058435 11 O 4.260518 5.052965 2.362260 2.787882 6.133338 12 O 3.187674 2.332019 3.056332 3.456347 2.870497 13 C 4.469953 3.692107 3.704944 4.403487 4.249450 14 H 4.559588 4.075720 3.204858 4.136788 4.832748 15 H 4.929347 4.019098 4.387596 4.909738 4.494030 16 H 5.151791 4.329440 4.430255 5.203062 4.723363 17 C 5.682532 6.396601 3.702558 4.216589 7.484556 18 H 6.090299 6.950661 4.363042 4.636769 8.019176 19 H 5.932706 6.473907 4.059184 4.530340 7.551633 20 H 6.248613 6.922781 4.023463 4.796805 8.009007 21 H 1.093335 2.133397 3.260375 2.191829 2.534055 22 H 2.191894 3.238520 2.139988 1.096627 4.198176 6 7 8 9 10 6 H 0.000000 7 C 2.152278 0.000000 8 C 2.795687 4.005360 0.000000 9 O 2.629064 1.210846 4.493184 0.000000 10 O 3.589728 4.232871 1.206647 4.654732 0.000000 11 O 3.318770 1.378363 4.846079 2.263005 4.906898 12 O 2.412184 4.013321 1.377418 4.210490 2.267067 13 C 3.085827 4.182972 2.414149 3.982844 2.701034 14 H 2.695269 3.347814 2.859025 2.966571 3.044014 15 H 3.958315 4.787109 2.578279 4.607561 2.410064 16 H 3.610579 4.936097 3.234744 4.617606 3.683689 17 C 4.544906 2.404230 6.008069 2.671220 5.886138 18 H 5.296075 3.243802 6.734181 3.690846 6.615392 19 H 4.877907 2.796260 5.890766 2.900891 5.558109 20 H 4.672142 2.598428 6.473117 2.449789 6.446166 21 H 3.527099 4.614274 3.473103 5.655288 4.255162 22 H 3.126423 2.797146 3.649632 3.982096 3.889738 11 12 13 14 15 11 O 0.000000 12 O 5.143971 0.000000 13 C 5.395253 1.455693 0.000000 14 H 4.591505 2.070713 1.096845 0.000000 15 H 5.862657 2.112040 1.095438 1.806809 0.000000 16 H 6.230885 2.009105 1.094503 1.815516 1.815193 17 C 1.454267 6.250505 6.231113 5.300376 6.606148 18 H 2.005070 7.093816 7.201320 6.313719 7.566626 19 H 2.076565 6.210698 6.035428 5.122004 6.239614 20 H 2.105522 6.489922 6.339791 5.324318 6.814019 21 H 4.873902 4.154518 5.496803 5.606462 5.978332 22 H 2.527606 4.426270 5.274352 4.933183 5.657241 16 17 18 19 20 16 H 0.000000 17 C 7.058195 0.000000 18 H 8.048230 1.094497 0.000000 19 H 6.929410 1.094462 1.815253 0.000000 20 H 7.044939 1.095927 1.816166 1.802848 0.000000 21 H 6.101997 6.312154 6.572395 6.668609 6.894729 22 H 6.153435 3.866125 4.069555 4.174046 4.632926 21 22 21 H 0.000000 22 H 2.619272 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4411537 0.5775358 0.4768924 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.8660492783 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= 0.000088 0.000171 -0.000081 Rot= 1.000000 0.000026 -0.000045 -0.000004 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.221459582733 A.U. after 11 cycles NFock= 10 Conv=0.38D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.61D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.23D-03 Max=2.98D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.16D-04 Max=3.76D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.35D-05 Max=8.61D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.80D-05 Max=1.65D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.40D-06 Max=2.54D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.81D-07 Max=5.69D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.15D-07 Max=1.43D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=1.86D-08 Max=1.56D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.01D-09 Max=1.67D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000199149 -0.000198533 0.000032028 2 6 0.000080797 0.000104071 0.000133739 3 6 -0.000025316 -0.000513030 0.000204119 4 6 0.000116528 -0.000345588 -0.000057227 5 1 0.000021477 0.000031588 0.000016089 6 1 -0.000011815 -0.000061824 0.000051479 7 6 0.000270345 -0.000231480 -0.000054301 8 6 -0.000387649 0.000111216 0.000185445 9 8 0.000971213 -0.000158012 -0.000407371 10 8 -0.001609213 0.000140458 0.000303824 11 8 0.000106923 0.000083053 0.000021203 12 8 0.000186238 0.000241615 -0.000013765 13 6 -0.000466561 0.000154734 0.000015787 14 1 -0.000052185 -0.000017215 0.000025123 15 1 -0.000067509 0.000027132 -0.000010765 16 1 -0.000032436 0.000031266 -0.000009606 17 6 0.000500716 0.000487784 -0.000302256 18 1 0.000016023 0.000063022 -0.000031905 19 1 0.000077178 0.000026451 -0.000031779 20 1 0.000051061 0.000059951 -0.000034551 21 1 0.000031986 -0.000018404 -0.000000121 22 1 0.000023049 -0.000018255 -0.000035188 ------------------------------------------------------------------- Cartesian Forces: Max 0.001609213 RMS 0.000293793 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= -0.0000005013 Current lowest Hessian eigenvalue = 0.0000012149 Pt 97 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 12 Maximum DWI gradient std dev = 0.006882598 at pt 36 Point Number: 97 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17346 NET REACTION COORDINATE UP TO THIS POINT = 16.82513 # OF POINTS ALONG THE PATH = 97 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.887862 2.305859 -0.167743 2 6 0 -2.040442 1.702888 0.144432 3 6 0 0.576039 0.432802 -0.752731 4 6 0 0.395206 1.584716 -0.096083 5 1 0 -3.013826 2.194102 0.114782 6 1 0 -0.178387 0.031256 -1.448575 7 6 0 1.705202 -0.490740 -0.546643 8 6 0 -2.062580 0.285448 0.599835 9 8 0 1.737054 -1.664964 -0.840221 10 8 0 -1.880507 -0.153194 1.709033 11 8 0 2.759930 0.125478 0.092132 12 8 0 -2.309117 -0.525746 -0.485842 13 6 0 -2.208040 -1.961854 -0.270940 14 1 0 -1.154104 -2.241366 -0.389327 15 1 0 -2.578046 -2.236863 0.722794 16 1 0 -2.832082 -2.375937 -1.069111 17 6 0 3.866820 -0.735142 0.477844 18 1 0 4.671323 -0.021041 0.679772 19 1 0 3.574553 -1.289305 1.375241 20 1 0 4.121880 -1.421703 -0.337414 21 1 0 -0.839578 3.356758 -0.465895 22 1 0 1.157056 2.015475 0.564834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337710 0.000000 3 C 2.448174 3.043681 0.000000 4 C 1.473583 2.450346 1.338205 0.000000 5 H 2.147564 1.090709 4.091685 3.469483 0.000000 6 H 2.705125 2.966358 1.102087 2.138102 3.893804 7 C 3.832559 4.395388 1.473231 2.495317 5.469469 8 C 2.459918 1.488965 2.968747 2.865852 2.187031 9 O 4.807270 5.155720 2.399215 3.593705 6.194779 10 O 3.248780 2.432816 3.526796 3.384914 3.055462 11 O 4.257697 5.053170 2.361699 2.785089 6.133186 12 O 3.184201 2.331575 3.051912 3.452437 2.873141 13 C 4.468433 3.692013 3.703727 4.402911 4.250888 14 H 4.560399 4.077700 3.205719 4.138267 4.835915 15 H 4.928093 4.018104 4.387771 4.910728 4.493666 16 H 5.148948 4.328533 4.427686 5.200860 4.724394 17 C 5.680798 6.399289 3.702384 4.214645 7.487027 18 H 6.085826 6.950274 4.362269 4.633097 8.017954 19 H 5.934573 6.480454 4.060173 4.531340 7.558414 20 H 6.246681 6.925999 4.023017 4.794257 8.012293 21 H 1.093441 2.133040 3.261252 2.191252 2.533043 22 H 2.191503 3.240130 2.139722 1.096714 4.198895 6 7 8 9 10 6 H 0.000000 7 C 2.152642 0.000000 8 C 2.794778 4.014108 0.000000 9 O 2.629862 1.210787 4.507227 0.000000 10 O 3.591898 4.249626 1.206598 4.676633 0.000000 11 O 3.319090 1.378481 4.851799 2.263015 4.921959 12 O 2.403564 4.014932 1.377502 4.218401 2.267153 13 C 3.078768 4.189708 2.414493 3.996998 2.701634 14 H 2.690511 3.356348 2.861566 2.982339 3.048154 15 H 3.951908 4.796523 2.577378 4.624952 2.408507 16 H 3.602870 4.941041 3.234268 4.629782 3.682957 17 C 4.545564 2.404558 6.017829 2.671659 5.906458 18 H 5.296440 3.243853 6.741348 3.690907 6.633499 19 H 4.878768 2.797467 5.904098 2.902722 5.582100 20 H 4.673122 2.598231 6.483854 2.449364 6.467280 21 H 3.530126 4.613639 3.473392 5.656575 4.258357 22 H 3.126395 2.795882 3.655171 3.981985 3.903730 11 12 13 14 15 11 O 0.000000 12 O 5.143285 0.000000 13 C 5.400880 1.455612 0.000000 14 H 4.599284 2.070440 1.096779 0.000000 15 H 5.871318 2.112119 1.095464 1.806777 0.000000 16 H 6.235075 2.009205 1.094519 1.815441 1.815159 17 C 1.454182 6.254177 6.242549 5.313226 6.622043 18 H 2.005047 7.095063 7.210842 6.325220 7.580572 19 H 2.076437 6.218057 6.049844 5.136177 6.259236 20 H 2.105514 6.494805 6.353273 5.339528 6.832097 21 H 4.869191 4.151358 5.495301 5.607475 5.976942 22 H 2.522843 4.424486 5.276508 4.936859 5.662006 16 17 18 19 20 16 H 0.000000 17 C 7.068279 0.000000 18 H 8.056377 1.094505 0.000000 19 H 6.942665 1.094457 1.815234 0.000000 20 H 7.057162 1.095933 1.816152 1.802854 0.000000 21 H 6.098995 6.307493 6.564458 6.667851 6.889576 22 H 6.153658 3.862160 4.063333 4.174041 4.628004 21 22 21 H 0.000000 22 H 2.616866 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4425008 0.5757468 0.4758295 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.7331221713 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= 0.000084 0.000166 -0.000079 Rot= 1.000000 0.000026 -0.000045 -0.000003 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.221572163261 A.U. after 11 cycles NFock= 10 Conv=0.48D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.61D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.23D-03 Max=2.99D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.16D-04 Max=3.74D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.34D-05 Max=8.61D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.79D-05 Max=1.65D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.39D-06 Max=2.54D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.77D-07 Max=5.72D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.14D-07 Max=1.43D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.85D-08 Max=1.55D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.00D-09 Max=1.65D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000194370 -0.000196653 0.000033959 2 6 0.000078100 0.000096769 0.000122744 3 6 -0.000011029 -0.000490334 0.000196914 4 6 0.000114143 -0.000337513 -0.000042877 5 1 0.000020952 0.000030267 0.000014162 6 1 -0.000009745 -0.000058772 0.000048424 7 6 0.000271819 -0.000218713 -0.000053493 8 6 -0.000382679 0.000106468 0.000176944 9 8 0.000946895 -0.000141270 -0.000399095 10 8 -0.001579007 0.000145807 0.000283956 11 8 0.000119887 0.000079297 0.000019510 12 8 0.000172516 0.000223328 -0.000006621 13 6 -0.000470959 0.000145219 0.000026866 14 1 -0.000052968 -0.000017523 0.000026591 15 1 -0.000067948 0.000026956 -0.000010273 16 1 -0.000032199 0.000029940 -0.000008683 17 6 0.000493190 0.000469435 -0.000300254 18 1 0.000016219 0.000060456 -0.000031136 19 1 0.000075555 0.000025199 -0.000031933 20 1 0.000049780 0.000058345 -0.000034402 21 1 0.000031288 -0.000018279 0.000000089 22 1 0.000021819 -0.000018430 -0.000031393 ------------------------------------------------------------------- Cartesian Forces: Max 0.001579007 RMS 0.000287100 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 98 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 12 Maximum DWI gradient std dev = 0.006971673 at pt 36 Point Number: 98 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17346 NET REACTION COORDINATE UP TO THIS POINT = 16.99860 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.885486 2.303525 -0.167342 2 6 0 -2.039560 1.704047 0.145809 3 6 0 0.575971 0.427040 -0.750403 4 6 0 0.396558 1.580727 -0.096502 5 1 0 -3.011346 2.198619 0.116695 6 1 0 -0.180414 0.022655 -1.442471 7 6 0 1.708486 -0.493129 -0.547239 8 6 0 -2.067231 0.286910 0.601487 9 8 0 1.745521 -1.666379 -0.843849 10 8 0 -1.894577 -0.152027 1.712025 11 8 0 2.761029 0.126282 0.092304 12 8 0 -2.307654 -0.523766 -0.486047 13 6 0 -2.213764 -1.960193 -0.270535 14 1 0 -1.160736 -2.244258 -0.385509 15 1 0 -2.588153 -2.233497 0.722055 16 1 0 -2.837022 -2.371837 -1.070600 17 6 0 3.872771 -0.729628 0.474220 18 1 0 4.674390 -0.012077 0.675423 19 1 0 3.585096 -1.286430 1.371460 20 1 0 4.129282 -1.413820 -0.342581 21 1 0 -0.835091 3.354322 -0.465896 22 1 0 1.160525 2.013159 0.561013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337656 0.000000 3 C 2.448879 3.045479 0.000000 4 C 1.473463 2.451243 1.338196 0.000000 5 H 2.147315 1.090788 4.093799 3.470022 0.000000 6 H 2.706556 2.967513 1.102090 2.138251 3.896151 7 C 3.833313 4.399516 1.473288 2.495035 5.473859 8 C 2.460560 1.488854 2.972164 2.869043 2.186552 9 O 4.810404 5.163915 2.399788 3.594707 6.203921 10 O 3.252694 2.432912 3.535884 3.394481 3.052505 11 O 4.254982 5.053500 2.361163 2.782406 6.133147 12 O 3.180835 2.331151 3.047820 3.448681 2.875737 13 C 4.467019 3.691929 3.702941 4.402519 4.252270 14 H 4.561325 4.079674 3.207044 4.139951 4.839021 15 H 4.926933 4.017121 4.388425 4.911908 4.493240 16 H 5.146200 4.327634 4.425466 5.198814 4.725370 17 C 5.679139 6.402052 3.702225 4.212780 7.489560 18 H 6.081487 6.950014 4.361519 4.629551 8.016851 19 H 5.936479 6.487058 4.061172 4.532358 7.565252 20 H 6.244779 6.929230 4.022575 4.791774 8.015561 21 H 1.093549 2.132683 3.262058 2.190674 2.532024 22 H 2.191113 3.241680 2.139460 1.096800 4.199562 6 7 8 9 10 6 H 0.000000 7 C 2.153002 0.000000 8 C 2.794222 4.022944 0.000000 9 O 2.630666 1.210729 4.521218 0.000000 10 O 3.594400 4.266461 1.206552 4.698517 0.000000 11 O 3.319391 1.378597 4.857692 2.263022 4.937167 12 O 2.395512 4.016724 1.377580 4.226324 2.267232 13 C 3.072399 4.196771 2.414821 4.011353 2.702200 14 H 2.686465 3.365270 2.864036 2.998391 3.052147 15 H 3.946214 4.806360 2.576499 4.642673 2.406991 16 H 3.595754 4.946220 3.233788 4.642067 3.682222 17 C 4.546200 2.404878 6.027700 2.672078 5.926894 18 H 5.296773 3.243902 6.748654 3.690959 6.651726 19 H 4.879648 2.798641 5.917521 2.904478 5.606217 20 H 4.674045 2.598040 6.494654 2.448954 6.488482 21 H 3.533030 4.612947 3.473686 5.657724 4.261494 22 H 3.126367 2.794631 3.660600 3.981816 3.917461 11 12 13 14 15 11 O 0.000000 12 O 5.142820 0.000000 13 C 5.406810 1.455535 0.000000 14 H 4.607385 2.070174 1.096714 0.000000 15 H 5.880382 2.112195 1.095489 1.806747 0.000000 16 H 6.239480 2.009302 1.094535 1.815368 1.815127 17 C 1.454101 6.257966 6.254187 5.326295 6.638266 18 H 2.005024 7.096463 7.220572 6.336947 7.594829 19 H 2.076314 6.225471 6.064394 5.150465 6.279145 20 H 2.105506 6.499764 6.366942 5.354975 6.850494 21 H 4.864557 4.148303 5.493903 5.608619 5.975632 22 H 2.518255 4.422736 5.278714 4.940623 5.666799 16 17 18 19 20 16 H 0.000000 17 C 7.078463 0.000000 18 H 8.064637 1.094512 0.000000 19 H 6.955958 1.094452 1.815215 0.000000 20 H 7.069456 1.095938 1.816138 1.802860 0.000000 21 H 6.096088 6.302890 6.556648 6.667122 6.884431 22 H 6.153920 3.858327 4.057329 4.174045 4.623222 21 22 21 H 0.000000 22 H 2.614526 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4438757 0.5739385 0.4747442 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.5973871359 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= 0.000081 0.000161 -0.000077 Rot= 1.000000 0.000025 -0.000045 -0.000003 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.221682152644 A.U. after 11 cycles NFock= 10 Conv=0.50D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.62D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.23D-03 Max=2.99D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.15D-04 Max=3.72D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.33D-05 Max=8.61D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.79D-05 Max=1.66D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.37D-06 Max=2.54D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.73D-07 Max=5.75D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.13D-07 Max=1.44D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=1.84D-08 Max=1.53D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.99D-09 Max=1.64D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000189660 -0.000194550 0.000035930 2 6 0.000075465 0.000089774 0.000112286 3 6 0.000001918 -0.000468754 0.000190422 4 6 0.000111903 -0.000329349 -0.000029380 5 1 0.000020433 0.000028979 0.000012335 6 1 -0.000007868 -0.000055906 0.000045635 7 6 0.000272729 -0.000206563 -0.000052538 8 6 -0.000377457 0.000101902 0.000168612 9 8 0.000922933 -0.000125587 -0.000390746 10 8 -0.001548080 0.000150784 0.000264625 11 8 0.000131875 0.000075796 0.000017741 12 8 0.000159192 0.000205756 0.000000008 13 6 -0.000474496 0.000136180 0.000037031 14 1 -0.000053683 -0.000017755 0.000027935 15 1 -0.000068260 0.000026784 -0.000009864 16 1 -0.000031907 0.000028653 -0.000007821 17 6 0.000485536 0.000451734 -0.000298022 18 1 0.000016384 0.000057986 -0.000030356 19 1 0.000073933 0.000023989 -0.000032054 20 1 0.000048526 0.000056790 -0.000034215 21 1 0.000030590 -0.000018126 0.000000317 22 1 0.000020675 -0.000018517 -0.000027882 ------------------------------------------------------------------- Cartesian Forces: Max 0.001548080 RMS 0.000280531 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 99 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 12 Maximum DWI gradient std dev = 0.007076734 at pt 36 Point Number: 99 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17346 NET REACTION COORDINATE UP TO THIS POINT = 17.17206 # OF POINTS ALONG THE PATH = 99 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.883112 2.301162 -0.166906 2 6 0 -2.038687 1.705150 0.147091 3 6 0 0.576050 0.421407 -0.748094 4 6 0 0.397918 1.576739 -0.096771 5 1 0 -3.008872 2.203054 0.118391 6 1 0 -0.182164 0.014297 -1.436552 7 6 0 1.711854 -0.495433 -0.547837 8 6 0 -2.071922 0.288349 0.603075 9 8 0 1.753967 -1.667681 -0.847484 10 8 0 -1.908692 -0.150788 1.714911 11 8 0 2.762260 0.127071 0.092462 12 8 0 -2.306277 -0.521896 -0.486197 13 6 0 -2.219662 -1.958601 -0.270002 14 1 0 -1.167570 -2.247270 -0.381415 15 1 0 -2.598560 -2.230099 0.721400 16 1 0 -2.842040 -2.367826 -1.072012 17 6 0 3.878766 -0.724196 0.470539 18 1 0 4.677527 -0.003269 0.671080 19 1 0 3.595653 -1.283657 1.367570 20 1 0 4.136677 -1.405974 -0.347846 21 1 0 -0.830603 3.351854 -0.465862 22 1 0 1.163863 2.010741 0.557541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337602 0.000000 3 C 2.449574 3.047327 0.000000 4 C 1.473345 2.452142 1.338187 0.000000 5 H 2.147063 1.090868 4.095940 3.470560 0.000000 6 H 2.707967 2.968769 1.102089 2.138395 3.898562 7 C 3.834045 4.403641 1.473347 2.494752 5.478225 8 C 2.461211 1.488741 2.975755 2.872254 2.186067 9 O 4.813428 5.171981 2.400345 3.595650 6.212901 10 O 3.256549 2.432995 3.545102 3.403967 3.049565 11 O 4.252374 5.053950 2.360653 2.779831 6.133217 12 O 3.177578 2.330749 3.044046 3.445082 2.878284 13 C 4.465711 3.691854 3.702569 4.402313 4.253595 14 H 4.562364 4.081640 3.208816 4.141837 4.842064 15 H 4.925868 4.016151 4.389538 4.913278 4.492752 16 H 5.143547 4.326745 4.423583 5.196923 4.726292 17 C 5.677553 6.404888 3.702082 4.210991 7.492154 18 H 6.077280 6.949877 4.360794 4.626130 8.015863 19 H 5.938424 6.493714 4.062177 4.533395 7.572143 20 H 6.242906 6.932473 4.022137 4.789357 8.018812 21 H 1.093656 2.132326 3.262797 2.190097 2.530998 22 H 2.190724 3.243175 2.139203 1.096884 4.200186 6 7 8 9 10 6 H 0.000000 7 C 2.153357 0.000000 8 C 2.793988 4.031858 0.000000 9 O 2.631473 1.210672 4.535152 0.000000 10 O 3.597204 4.283359 1.206510 4.720371 0.000000 11 O 3.319674 1.378712 4.863749 2.263026 4.952509 12 O 2.387998 4.018691 1.377654 4.234257 2.267305 13 C 3.066686 4.204150 2.415134 4.025897 2.702733 14 H 2.683100 3.374569 2.866433 3.014718 3.055991 15 H 3.941198 4.816607 2.575641 4.660708 2.405518 16 H 3.589198 4.951623 3.233305 4.654449 3.681485 17 C 4.546815 2.405188 6.037674 2.672475 5.947431 18 H 5.297077 3.243948 6.756089 3.691004 6.670055 19 H 4.880541 2.799782 5.931026 2.906157 5.630440 20 H 4.674916 2.597854 6.505512 2.448559 6.509758 21 H 3.535816 4.612204 3.473983 5.658742 4.264569 22 H 3.126338 2.793397 3.665927 3.981596 3.930943 11 12 13 14 15 11 O 0.000000 12 O 5.142574 0.000000 13 C 5.413036 1.455460 0.000000 14 H 4.615801 2.069915 1.096650 0.000000 15 H 5.889839 2.112268 1.095514 1.806717 0.000000 16 H 6.244092 2.009398 1.094550 1.815298 1.815096 17 C 1.454023 6.261871 6.266018 5.339578 6.654805 18 H 2.005003 7.098013 7.230504 6.348894 7.609386 19 H 2.076197 6.232937 6.079069 5.164861 6.299331 20 H 2.105498 6.504798 6.380792 5.370656 6.869199 21 H 4.860001 4.145354 5.492610 5.609890 5.974400 22 H 2.513839 4.421031 5.280980 4.944480 5.671632 16 17 18 19 20 16 H 0.000000 17 C 7.088739 0.000000 18 H 8.073004 1.094519 0.000000 19 H 6.969281 1.094446 1.815198 0.000000 20 H 7.081813 1.095944 1.816125 1.802864 0.000000 21 H 6.093278 6.298348 6.548968 6.666421 6.879297 22 H 6.154231 3.854627 4.051538 4.174064 4.618581 21 22 21 H 0.000000 22 H 2.612247 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4452793 0.5721126 0.4736377 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.4590297747 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= 0.000077 0.000157 -0.000074 Rot= 1.000000 0.000025 -0.000045 -0.000002 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.221789613858 A.U. after 11 cycles NFock= 10 Conv=0.54D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.62D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.23D-03 Max=2.99D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.15D-04 Max=3.70D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.32D-05 Max=8.61D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.79D-05 Max=1.66D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.36D-06 Max=2.54D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.69D-07 Max=5.78D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.13D-07 Max=1.45D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=1.84D-08 Max=1.52D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.97D-09 Max=1.63D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000185023 -0.000192242 0.000037906 2 6 0.000072906 0.000083101 0.000102393 3 6 0.000013571 -0.000448294 0.000184609 4 6 0.000109790 -0.000321122 -0.000016780 5 1 0.000019921 0.000027728 0.000010614 6 1 -0.000006175 -0.000053219 0.000043101 7 6 0.000273043 -0.000195058 -0.000051436 8 6 -0.000371983 0.000097504 0.000160507 9 8 0.000899301 -0.000110940 -0.000382310 10 8 -0.001516534 0.000155368 0.000245866 11 8 0.000142844 0.000072528 0.000015949 12 8 0.000146368 0.000188940 0.000006124 13 6 -0.000477136 0.000127635 0.000046269 14 1 -0.000054322 -0.000017909 0.000029155 15 1 -0.000068445 0.000026610 -0.000009540 16 1 -0.000031557 0.000027406 -0.000007021 17 6 0.000477756 0.000434703 -0.000295591 18 1 0.000016515 0.000055616 -0.000029573 19 1 0.000072318 0.000022824 -0.000032146 20 1 0.000047294 0.000055290 -0.000033997 21 1 0.000029891 -0.000017947 0.000000559 22 1 0.000019614 -0.000018522 -0.000024657 ------------------------------------------------------------------- Cartesian Forces: Max 0.001516534 RMS 0.000274076 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt100 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 12 Maximum DWI gradient std dev = 0.007198633 at pt 36 Point Number: 100 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17346 NET REACTION COORDINATE UP TO THIS POINT = 17.34552 # OF POINTS ALONG THE PATH = 100 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.880740 2.298774 -0.166434 2 6 0 -2.037824 1.706198 0.148281 3 6 0 0.576268 0.415898 -0.745798 4 6 0 0.399286 1.572756 -0.096897 5 1 0 -3.006406 2.207406 0.119875 6 1 0 -0.183657 0.006167 -1.430802 7 6 0 1.715301 -0.497655 -0.548435 8 6 0 -2.076649 0.289767 0.604598 9 8 0 1.762390 -1.668874 -0.851123 10 8 0 -1.922843 -0.149480 1.717691 11 8 0 2.763618 0.127846 0.092607 12 8 0 -2.304984 -0.520133 -0.486295 13 6 0 -2.225729 -1.957076 -0.269347 14 1 0 -1.174602 -2.250395 -0.377053 15 1 0 -2.609257 -2.226669 0.720820 16 1 0 -2.847128 -2.363906 -1.073352 17 6 0 3.884804 -0.718845 0.466804 18 1 0 4.680730 0.005385 0.666747 19 1 0 3.606222 -1.280985 1.363571 20 1 0 4.144065 -1.398163 -0.353206 21 1 0 -0.826114 3.349356 -0.465790 22 1 0 1.167081 2.008234 0.554402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337548 0.000000 3 C 2.450256 3.049217 0.000000 4 C 1.473228 2.453043 1.338177 0.000000 5 H 2.146806 1.090948 4.098103 3.471096 0.000000 6 H 2.709354 2.970108 1.102087 2.138534 3.901021 7 C 3.834758 4.407758 1.473407 2.494471 5.482565 8 C 2.461869 1.488627 2.979504 2.875484 2.185577 9 O 4.816344 5.179918 2.400886 3.596537 6.221721 10 O 3.260345 2.433066 3.554431 3.413372 3.046644 11 O 4.249868 5.054517 2.360169 2.777363 6.133392 12 O 3.174432 2.330367 3.040577 3.441641 2.880782 13 C 4.464509 3.691788 3.702593 4.402290 4.254864 14 H 4.563513 4.083596 3.211018 4.143923 4.845043 15 H 4.924898 4.015193 4.391093 4.914837 4.492202 16 H 5.140989 4.325865 4.422018 5.195188 4.727162 17 C 5.676039 6.407793 3.701953 4.209279 7.494804 18 H 6.073201 6.949859 4.360094 4.622832 8.014988 19 H 5.940405 6.500419 4.063185 4.534451 7.579083 20 H 6.241064 6.935726 4.021706 4.787006 8.022043 21 H 1.093764 2.131969 3.263473 2.189519 2.529965 22 H 2.190339 3.244622 2.138951 1.096968 4.200771 6 7 8 9 10 6 H 0.000000 7 C 2.153706 0.000000 8 C 2.794047 4.040842 0.000000 9 O 2.632279 1.210616 4.549024 0.000000 10 O 3.600278 4.300308 1.206470 4.742184 0.000000 11 O 3.319942 1.378824 4.869964 2.263027 4.967970 12 O 2.380990 4.020829 1.377724 4.242198 2.267371 13 C 3.061594 4.211831 2.415431 4.040621 2.703232 14 H 2.680379 3.384230 2.868754 3.031309 3.059683 15 H 3.936822 4.827246 2.574806 4.679043 2.404086 16 H 3.583168 4.957237 3.232821 4.666917 3.680748 17 C 4.547409 2.405489 6.047744 2.672850 5.968053 18 H 5.297356 3.243993 6.763647 3.691041 6.688471 19 H 4.881441 2.800885 5.944605 2.907756 5.654756 20 H 4.675739 2.597676 6.516424 2.448179 6.531094 21 H 3.538490 4.611411 3.474285 5.659635 4.267582 22 H 3.126308 2.792181 3.671163 3.981334 3.944186 11 12 13 14 15 11 O 0.000000 12 O 5.142542 0.000000 13 C 5.419548 1.455388 0.000000 14 H 4.624521 2.069663 1.096587 0.000000 15 H 5.899677 2.112338 1.095539 1.806688 0.000000 16 H 6.248901 2.009491 1.094565 1.815230 1.815067 17 C 1.453948 6.265889 6.278037 5.353067 6.671648 18 H 2.004982 7.099710 7.240629 6.361052 7.624232 19 H 2.076087 6.240454 6.093863 5.179364 6.319781 20 H 2.105489 6.509906 6.394817 5.386565 6.888201 21 H 4.855524 4.142514 5.491423 5.611286 5.973248 22 H 2.509591 4.419381 5.283314 4.948435 5.676515 16 17 18 19 20 16 H 0.000000 17 C 7.099100 0.000000 18 H 8.081469 1.094526 0.000000 19 H 6.982624 1.094441 1.815181 0.000000 20 H 7.094226 1.095950 1.816112 1.802867 0.000000 21 H 6.090566 6.293865 6.541416 6.665750 6.874175 22 H 6.154597 3.851059 4.045956 4.174103 4.614079 21 22 21 H 0.000000 22 H 2.610024 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4467125 0.5702712 0.4725113 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.3182482487 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= 0.000073 0.000152 -0.000072 Rot= 1.000000 0.000025 -0.000044 -0.000001 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.221894604512 A.U. after 11 cycles NFock= 10 Conv=0.60D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.62D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.23D-03 Max=2.99D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.14D-04 Max=3.68D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.31D-05 Max=8.61D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.78D-05 Max=1.66D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.35D-06 Max=2.54D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.65D-07 Max=5.81D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.14D-07 Max=1.45D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=1.84D-08 Max=1.51D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.96D-09 Max=1.61D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000180454 -0.000189747 0.000039849 2 6 0.000070438 0.000076753 0.000093090 3 6 0.000023979 -0.000428925 0.000179423 4 6 0.000107784 -0.000312864 -0.000005106 5 1 0.000019419 0.000026515 0.000009004 6 1 -0.000004654 -0.000050703 0.000040807 7 6 0.000272775 -0.000184196 -0.000050181 8 6 -0.000366263 0.000093279 0.000152651 9 8 0.000875973 -0.000097321 -0.000373775 10 8 -0.001484470 0.000159534 0.000227718 11 8 0.000152762 0.000069462 0.000014175 12 8 0.000134117 0.000172909 0.000011749 13 6 -0.000478849 0.000119587 0.000054580 14 1 -0.000054885 -0.000017987 0.000030253 15 1 -0.000068504 0.000026435 -0.000009301 16 1 -0.000031146 0.000026204 -0.000006286 17 6 0.000469844 0.000418363 -0.000292995 18 1 0.000016607 0.000053345 -0.000028791 19 1 0.000070714 0.000021707 -0.000032215 20 1 0.000046084 0.000053850 -0.000033750 21 1 0.000029192 -0.000017746 0.000000809 22 1 0.000018629 -0.000018455 -0.000021709 ------------------------------------------------------------------- Cartesian Forces: Max 0.001484470 RMS 0.000267729 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt101 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 15 Maximum DWI gradient std dev = 0.007336044 at pt 36 Point Number: 101 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17346 NET REACTION COORDINATE UP TO THIS POINT = 17.51899 # OF POINTS ALONG THE PATH = 101 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.878372 2.296361 -0.165925 2 6 0 -2.036970 1.707192 0.149381 3 6 0 0.576616 0.410506 -0.743508 4 6 0 0.400662 1.568782 -0.096882 5 1 0 -3.003948 2.211677 0.121155 6 1 0 -0.184913 -0.001750 -1.425202 7 6 0 1.718821 -0.499797 -0.549031 8 6 0 -2.081408 0.291163 0.606057 9 8 0 1.770788 -1.669963 -0.854764 10 8 0 -1.937019 -0.148103 1.720363 11 8 0 2.765099 0.128609 0.092739 12 8 0 -2.303776 -0.518477 -0.486344 13 6 0 -2.231956 -1.955617 -0.268577 14 1 0 -1.181826 -2.253626 -0.372430 15 1 0 -2.620235 -2.223206 0.720307 16 1 0 -2.852278 -2.360076 -1.074628 17 6 0 3.890880 -0.713573 0.463016 18 1 0 4.683996 0.013891 0.662427 19 1 0 3.616799 -1.278414 1.359466 20 1 0 4.151443 -1.390384 -0.358660 21 1 0 -0.821628 3.346831 -0.465677 22 1 0 1.170187 2.005651 0.551577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337493 0.000000 3 C 2.450926 3.051144 0.000000 4 C 1.473114 2.453947 1.338165 0.000000 5 H 2.146546 1.091030 4.100280 3.471631 0.000000 6 H 2.710716 2.971517 1.102084 2.138669 3.903516 7 C 3.835451 4.411865 1.473468 2.494194 5.486874 8 C 2.462534 1.488512 2.983397 2.878734 2.185082 9 O 4.819157 5.187727 2.401412 3.597374 6.230381 10 O 3.264080 2.433124 3.563855 3.422692 3.043742 11 O 4.247463 5.055196 2.359711 2.774999 6.133668 12 O 3.171397 2.330007 3.037400 3.438359 2.883233 13 C 4.463412 3.691731 3.702995 4.402447 4.256078 14 H 4.564768 4.085540 3.213630 4.146202 4.847957 15 H 4.924021 4.014248 4.393068 4.916583 4.491593 16 H 5.138527 4.324997 4.420755 5.193605 4.727983 17 C 5.674595 6.410763 3.701838 4.207642 7.497507 18 H 6.069248 6.949955 4.359419 4.619652 8.014220 19 H 5.942423 6.507170 4.064193 4.535527 7.586068 20 H 6.239253 6.938987 4.021281 4.784720 8.025253 21 H 1.093873 2.131611 3.264089 2.188941 2.528926 22 H 2.189957 3.246028 2.138705 1.097051 4.201322 6 7 8 9 10 6 H 0.000000 7 C 2.154050 0.000000 8 C 2.794371 4.049888 0.000000 9 O 2.633078 1.210562 4.562831 0.000000 10 O 3.603592 4.317291 1.206433 4.763945 0.000000 11 O 3.320197 1.378935 4.876326 2.263024 4.983537 12 O 2.374456 4.023129 1.377789 4.250144 2.267431 13 C 3.057084 4.219799 2.415712 4.055511 2.703697 14 H 2.678266 3.394238 2.870999 3.048153 3.063222 15 H 3.933049 4.838260 2.573992 4.697660 2.402696 16 H 3.577631 4.963047 3.232338 4.679459 3.680014 17 C 4.547983 2.405781 6.057903 2.673203 5.988747 18 H 5.297614 3.244036 6.771319 3.691072 6.706960 19 H 4.882342 2.801950 5.958252 2.909275 5.679150 20 H 4.676516 2.597506 6.527382 2.447816 6.552478 21 H 3.541058 4.610573 3.474589 5.660410 4.270530 22 H 3.126277 2.790987 3.676317 3.981037 3.957201 11 12 13 14 15 11 O 0.000000 12 O 5.142718 0.000000 13 C 5.426335 1.455319 0.000000 14 H 4.633534 2.069418 1.096526 0.000000 15 H 5.909881 2.112405 1.095563 1.806660 0.000000 16 H 6.253896 2.009582 1.094579 1.815165 1.815040 17 C 1.453877 6.270017 6.290233 5.366757 6.688783 18 H 2.004962 7.101553 7.250940 6.373415 7.639355 19 H 2.075982 6.248018 6.108769 5.193967 6.340484 20 H 2.105481 6.515089 6.409009 5.402697 6.907488 21 H 4.851124 4.139782 5.490339 5.612803 5.972173 22 H 2.505507 4.417795 5.285723 4.952493 5.681461 16 17 18 19 20 16 H 0.000000 17 C 7.109536 0.000000 18 H 8.090025 1.094532 0.000000 19 H 6.995981 1.094436 1.815165 0.000000 20 H 7.106689 1.095955 1.816100 1.802870 0.000000 21 H 6.087951 6.289443 6.533989 6.665109 6.869068 22 H 6.155025 3.847622 4.040576 4.174168 4.609715 21 22 21 H 0.000000 22 H 2.607853 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4481760 0.5684163 0.4713663 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.1752480442 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= 0.000070 0.000148 -0.000070 Rot= 1.000000 0.000025 -0.000044 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.221997176256 A.U. after 11 cycles NFock= 10 Conv=0.61D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.63D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.23D-03 Max=2.99D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.14D-04 Max=3.66D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.30D-05 Max=8.61D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.78D-05 Max=1.66D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.33D-06 Max=2.54D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.62D-07 Max=5.85D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.14D-07 Max=1.46D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=1.84D-08 Max=1.50D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.95D-09 Max=1.60D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000175954 -0.000187080 0.000041728 2 6 0.000068067 0.000070732 0.000084393 3 6 0.000033208 -0.000410614 0.000174802 4 6 0.000105861 -0.000304605 0.000005634 5 1 0.000018930 0.000025341 0.000007509 6 1 -0.000003294 -0.000048349 0.000038734 7 6 0.000271931 -0.000173977 -0.000048778 8 6 -0.000360301 0.000089221 0.000145071 9 8 0.000852918 -0.000084705 -0.000365125 10 8 -0.001451983 0.000163268 0.000210212 11 8 0.000161616 0.000066570 0.000012447 12 8 0.000122495 0.000157689 0.000016907 13 6 -0.000479618 0.000112041 0.000061970 14 1 -0.000055368 -0.000017990 0.000031229 15 1 -0.000068436 0.000026258 -0.000009146 16 1 -0.000030668 0.000025046 -0.000005614 17 6 0.000461799 0.000402715 -0.000290254 18 1 0.000016660 0.000051174 -0.000028013 19 1 0.000069124 0.000020641 -0.000032262 20 1 0.000044894 0.000052469 -0.000033477 21 1 0.000028494 -0.000017523 0.000001063 22 1 0.000017716 -0.000018323 -0.000019029 ------------------------------------------------------------------- Cartesian Forces: Max 0.001451983 RMS 0.000261478 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt102 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 15 Maximum DWI gradient std dev = 0.007488687 at pt 36 Point Number: 102 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17346 NET REACTION COORDINATE UP TO THIS POINT = 17.69245 # OF POINTS ALONG THE PATH = 102 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.876007 2.293927 -0.165379 2 6 0 -2.036126 1.708134 0.150395 3 6 0 0.577085 0.405226 -0.741220 4 6 0 0.402048 1.564818 -0.096732 5 1 0 -3.001498 2.215865 0.122238 6 1 0 -0.185949 -0.009468 -1.419736 7 6 0 1.722409 -0.501864 -0.549623 8 6 0 -2.086196 0.292537 0.607452 9 8 0 1.779158 -1.670952 -0.858403 10 8 0 -1.951210 -0.146658 1.722928 11 8 0 2.766697 0.129359 0.092856 12 8 0 -2.302649 -0.516924 -0.486345 13 6 0 -2.238337 -1.954219 -0.267699 14 1 0 -1.189233 -2.256954 -0.367554 15 1 0 -2.631481 -2.219711 0.719853 16 1 0 -2.857479 -2.356334 -1.075846 17 6 0 3.896993 -0.708376 0.459175 18 1 0 4.687321 0.022252 0.658121 19 1 0 3.627382 -1.275941 1.355253 20 1 0 4.158813 -1.382632 -0.364207 21 1 0 -0.817147 3.344283 -0.465520 22 1 0 1.173192 2.003002 0.549049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337439 0.000000 3 C 2.451583 3.053099 0.000000 4 C 1.473002 2.454853 1.338154 0.000000 5 H 2.146283 1.091113 4.102466 3.472166 0.000000 6 H 2.712051 2.972983 1.102079 2.138798 3.906035 7 C 3.836125 4.415960 1.473529 2.493920 5.491152 8 C 2.463207 1.488396 2.987420 2.882001 2.184583 9 O 4.821872 5.195410 2.401922 3.598164 6.238885 10 O 3.267754 2.433171 3.573356 3.431929 3.040860 11 O 4.245154 5.055982 2.359277 2.772734 6.134040 12 O 3.168472 2.329669 3.034500 3.435235 2.885637 13 C 4.462417 3.691683 3.703755 4.402782 4.257238 14 H 4.566126 4.087472 3.216630 4.148670 4.850806 15 H 4.923237 4.013315 4.395444 4.918514 4.490924 16 H 5.136157 4.324140 4.419776 5.192169 4.728758 17 C 5.673220 6.413795 3.701736 4.206078 7.500260 18 H 6.065417 6.950160 4.358769 4.616588 8.013555 19 H 5.944476 6.513963 4.065198 4.536624 7.593095 20 H 6.237470 6.942256 4.020865 4.782498 8.028441 21 H 1.093982 2.131254 3.264651 2.188363 2.527880 22 H 2.189580 3.247397 2.138463 1.097133 4.201847 6 7 8 9 10 6 H 0.000000 7 C 2.154386 0.000000 8 C 2.794930 4.058985 0.000000 9 O 2.633870 1.210510 4.576569 0.000000 10 O 3.607119 4.334298 1.206399 4.785644 0.000000 11 O 3.320441 1.379043 4.882828 2.263018 4.999197 12 O 2.368365 4.025584 1.377850 4.258094 2.267485 13 C 3.053120 4.228040 2.415978 4.070557 2.704129 14 H 2.676726 3.404578 2.873166 3.065237 3.066607 15 H 3.929841 4.849632 2.573201 4.716542 2.401349 16 H 3.572550 4.969038 3.231855 4.692060 3.679283 17 C 4.548538 2.406063 6.068144 2.673535 6.009500 18 H 5.297854 3.244079 6.779097 3.691097 6.725507 19 H 4.883238 2.802976 5.971960 2.910711 5.703609 20 H 4.677251 2.597344 6.538382 2.447471 6.573899 21 H 3.543527 4.609692 3.474896 5.661072 4.273414 22 H 3.126246 2.789816 3.681400 3.980711 3.970002 11 12 13 14 15 11 O 0.000000 12 O 5.143096 0.000000 13 C 5.433384 1.455252 0.000000 14 H 4.642828 2.069182 1.096466 0.000000 15 H 5.920438 2.112470 1.095586 1.806633 0.000000 16 H 6.259065 2.009671 1.094593 1.815102 1.815014 17 C 1.453808 6.274252 6.302598 5.380639 6.706196 18 H 2.004942 7.103534 7.261427 6.385975 7.654742 19 H 2.075884 6.255627 6.123781 5.208669 6.361431 20 H 2.105472 6.520342 6.423359 5.419045 6.927047 21 H 4.846799 4.137157 5.489357 5.614437 5.971177 22 H 2.501582 4.416281 5.288214 4.956656 5.686477 16 17 18 19 20 16 H 0.000000 17 C 7.120039 0.000000 18 H 8.098661 1.094538 0.000000 19 H 7.009345 1.094430 1.815150 0.000000 20 H 7.119191 1.095960 1.816088 1.802871 0.000000 21 H 6.085432 6.285079 6.526686 6.664497 6.863976 22 H 6.155518 3.844313 4.035390 4.174265 4.605485 21 22 21 H 0.000000 22 H 2.605730 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4496707 0.5665498 0.4702041 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.0302380263 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= 0.000066 0.000144 -0.000068 Rot= 1.000000 0.000024 -0.000044 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.222097374536 A.U. after 10 cycles NFock= 9 Conv=0.89D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.63D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.23D-03 Max=2.99D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.13D-04 Max=3.64D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.29D-05 Max=8.61D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.78D-05 Max=1.66D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.32D-06 Max=2.54D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.58D-07 Max=5.88D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.14D-07 Max=1.46D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=1.84D-08 Max=1.49D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.94D-09 Max=1.59D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000171517 -0.000184261 0.000043511 2 6 0.000065800 0.000065045 0.000076305 3 6 0.000041335 -0.000393324 0.000170681 4 6 0.000104004 -0.000296368 0.000015440 5 1 0.000018454 0.000024208 0.000006133 6 1 -0.000002080 -0.000046145 0.000036861 7 6 0.000270514 -0.000164386 -0.000047232 8 6 -0.000354114 0.000085314 0.000137791 9 8 0.000830109 -0.000073067 -0.000356348 10 8 -0.001419162 0.000166563 0.000193364 11 8 0.000169419 0.000063834 0.000010784 12 8 0.000111544 0.000143290 0.000021626 13 6 -0.000479431 0.000104989 0.000068459 14 1 -0.000055768 -0.000017915 0.000032088 15 1 -0.000068243 0.000026075 -0.000009075 16 1 -0.000030123 0.000023934 -0.000005005 17 6 0.000453618 0.000387755 -0.000287387 18 1 0.000016671 0.000049100 -0.000027243 19 1 0.000067550 0.000019626 -0.000032291 20 1 0.000043722 0.000051148 -0.000033179 21 1 0.000027795 -0.000017281 0.000001319 22 1 0.000016867 -0.000018134 -0.000016602 ------------------------------------------------------------------- Cartesian Forces: Max 0.001419162 RMS 0.000255313 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt103 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 15 Maximum DWI gradient std dev = 0.007657122 at pt 36 Point Number: 103 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17346 NET REACTION COORDINATE UP TO THIS POINT = 17.86592 # OF POINTS ALONG THE PATH = 103 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.873646 2.291474 -0.164796 2 6 0 -2.035290 1.709025 0.151327 3 6 0 0.577667 0.400051 -0.738928 4 6 0 0.403443 1.560868 -0.096454 5 1 0 -2.999057 2.219973 0.123132 6 1 0 -0.186784 -0.017002 -1.414388 7 6 0 1.726059 -0.503858 -0.550208 8 6 0 -2.091008 0.293891 0.608784 9 8 0 1.787498 -1.671847 -0.862038 10 8 0 -1.965410 -0.145146 1.725384 11 8 0 2.768407 0.130098 0.092960 12 8 0 -2.301602 -0.515473 -0.486299 13 6 0 -2.244862 -1.952881 -0.266720 14 1 0 -1.196818 -2.260372 -0.362434 15 1 0 -2.642987 -2.216184 0.719448 16 1 0 -2.862721 -2.352678 -1.077014 17 6 0 3.903140 -0.703251 0.455282 18 1 0 4.690701 0.030474 0.653831 19 1 0 3.637970 -1.273566 1.350934 20 1 0 4.166173 -1.374905 -0.369845 21 1 0 -0.812671 3.341713 -0.465317 22 1 0 1.176104 2.000299 0.546798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337385 0.000000 3 C 2.452226 3.055079 0.000000 4 C 1.472892 2.455761 1.338141 0.000000 5 H 2.146017 1.091197 4.104658 3.472700 0.000000 6 H 2.713359 2.974493 1.102073 2.138923 3.908568 7 C 3.836781 4.420039 1.473592 2.493652 5.495395 8 C 2.463886 1.488279 2.991558 2.885286 2.184080 9 O 4.824494 5.202971 2.402417 3.598912 6.247233 10 O 3.271368 2.433205 3.582920 3.441082 3.037997 11 O 4.242939 5.056868 2.358868 2.770566 6.134503 12 O 3.165655 2.329352 3.031864 3.432265 2.887995 13 C 4.461521 3.691644 3.704853 4.403288 4.258345 14 H 4.567582 4.089389 3.220000 4.151320 4.853590 15 H 4.922543 4.012396 4.398199 4.920626 4.490197 16 H 5.133879 4.323297 4.419060 5.190874 4.729490 17 C 5.671910 6.416885 3.701647 4.204584 7.503059 18 H 6.061701 6.950467 4.358144 4.613633 8.012985 19 H 5.946564 6.520796 4.066199 4.537743 7.600161 20 H 6.235715 6.945529 4.020456 4.780339 8.031606 21 H 1.094091 2.130896 3.265162 2.187785 2.526827 22 H 2.189206 3.248736 2.138226 1.097213 4.202347 6 7 8 9 10 6 H 0.000000 7 C 2.154717 0.000000 8 C 2.795701 4.068127 0.000000 9 O 2.634651 1.210459 4.590233 0.000000 10 O 3.610831 4.351314 1.206368 4.807274 0.000000 11 O 3.320676 1.379150 4.889459 2.263009 5.014937 12 O 2.362685 4.028185 1.377907 4.266043 2.267534 13 C 3.049664 4.236537 2.416229 4.085745 2.704529 14 H 2.675721 3.415232 2.875256 3.082549 3.069837 15 H 3.927160 4.861342 2.572432 4.735672 2.400045 16 H 3.567891 4.975195 3.231375 4.704709 3.678559 17 C 4.549075 2.406336 6.078459 2.673846 6.030301 18 H 5.298079 3.244121 6.786972 3.691117 6.744100 19 H 4.884127 2.803960 5.985724 2.912064 5.728125 20 H 4.677948 2.597192 6.549420 2.447146 6.595347 21 H 3.545905 4.608772 3.475206 5.661630 4.276233 22 H 3.126214 2.788668 3.686420 3.980360 3.982602 11 12 13 14 15 11 O 0.000000 12 O 5.143666 0.000000 13 C 5.440683 1.455189 0.000000 14 H 4.652391 2.068953 1.096407 0.000000 15 H 5.931333 2.112531 1.095609 1.806606 0.000000 16 H 6.264393 2.009757 1.094607 1.815043 1.814989 17 C 1.453743 6.278588 6.315124 5.394707 6.723878 18 H 2.004923 7.105650 7.272080 6.398723 7.670382 19 H 2.075792 6.263278 6.138891 5.223465 6.382611 20 H 2.105462 6.525665 6.437861 5.435602 6.946867 21 H 4.842548 4.134639 5.488473 5.616184 5.970255 22 H 2.497808 4.414843 5.290789 4.960925 5.691572 16 17 18 19 20 16 H 0.000000 17 C 7.130598 0.000000 18 H 8.107369 1.094544 0.000000 19 H 7.022706 1.094425 1.815135 0.000000 20 H 7.131723 1.095965 1.816076 1.802872 0.000000 21 H 6.083007 6.280774 6.519502 6.663916 6.858899 22 H 6.156077 3.841130 4.030391 4.174399 4.601385 21 22 21 H 0.000000 22 H 2.603651 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4511975 0.5646736 0.4690260 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.8834267895 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= 0.000063 0.000140 -0.000066 Rot= 1.000000 0.000024 -0.000044 0.000001 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.222195238537 A.U. after 10 cycles NFock= 9 Conv=0.97D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.63D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.24D-03 Max=2.99D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.13D-04 Max=3.62D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.28D-05 Max=8.61D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.77D-05 Max=1.67D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.31D-06 Max=2.54D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.54D-07 Max=5.92D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.14D-07 Max=1.46D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=1.84D-08 Max=1.49D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.93D-09 Max=1.57D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000167131 -0.000181309 0.000045204 2 6 0.000063640 0.000059659 0.000068827 3 6 0.000048421 -0.000376970 0.000166965 4 6 0.000102189 -0.000288190 0.000024346 5 1 0.000017992 0.000023110 0.000004862 6 1 -0.000001006 -0.000044086 0.000035172 7 6 0.000268584 -0.000155418 -0.000045577 8 6 -0.000347711 0.000081580 0.000130823 9 8 0.000807518 -0.000062359 -0.000347419 10 8 -0.001386087 0.000169414 0.000177187 11 8 0.000176183 0.000061223 0.000009203 12 8 0.000101268 0.000129715 0.000025938 13 6 -0.000478279 0.000098426 0.000074071 14 1 -0.000056086 -0.000017776 0.000032833 15 1 -0.000067929 0.000025892 -0.000009083 16 1 -0.000029508 0.000022872 -0.000004458 17 6 0.000445297 0.000373467 -0.000284399 18 1 0.000016639 0.000047120 -0.000026483 19 1 0.000065998 0.000018661 -0.000032304 20 1 0.000042562 0.000049890 -0.000032860 21 1 0.000027100 -0.000017023 0.000001567 22 1 0.000016084 -0.000017897 -0.000014417 ------------------------------------------------------------------- Cartesian Forces: Max 0.001386087 RMS 0.000249223 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt104 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 15 Maximum DWI gradient std dev = 0.007841602 at pt 48 Point Number: 104 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17347 NET REACTION COORDINATE UP TO THIS POINT = 18.03938 # OF POINTS ALONG THE PATH = 104 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.871289 2.289002 -0.164176 2 6 0 -2.034461 1.709865 0.152181 3 6 0 0.578353 0.394974 -0.736629 4 6 0 0.404848 1.556933 -0.096053 5 1 0 -2.996624 2.224001 0.123847 6 1 0 -0.187434 -0.024367 -1.409141 7 6 0 1.729766 -0.505784 -0.550783 8 6 0 -2.095841 0.295224 0.610055 9 8 0 1.795805 -1.672651 -0.865666 10 8 0 -1.979612 -0.143571 1.727733 11 8 0 2.770222 0.130826 0.093050 12 8 0 -2.300632 -0.514120 -0.486210 13 6 0 -2.251524 -1.951598 -0.265647 14 1 0 -1.204572 -2.263872 -0.357076 15 1 0 -2.654741 -2.212625 0.719080 16 1 0 -2.867994 -2.349107 -1.078140 17 6 0 3.909319 -0.698195 0.451338 18 1 0 4.694132 0.038566 0.649558 19 1 0 3.648562 -1.271286 1.346507 20 1 0 4.173523 -1.367195 -0.375574 21 1 0 -0.808204 3.339125 -0.465068 22 1 0 1.178933 1.997550 0.544805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337330 0.000000 3 C 2.452856 3.057077 0.000000 4 C 1.472784 2.456673 1.338129 0.000000 5 H 2.145747 1.091282 4.106850 3.473234 0.000000 6 H 2.714640 2.976037 1.102065 2.139043 3.911107 7 C 3.837419 4.424101 1.473654 2.493389 5.499602 8 C 2.464571 1.488162 2.995800 2.888588 2.183573 9 O 4.827025 5.210409 2.402897 3.599621 6.255430 10 O 3.274922 2.433228 3.592533 3.450154 3.035155 11 O 4.240813 5.057850 2.358482 2.768489 6.135051 12 O 3.162945 2.329056 3.029474 3.429447 2.890309 13 C 4.460721 3.691613 3.706268 4.403960 4.259402 14 H 4.569130 4.091289 3.223716 4.154144 4.856310 15 H 4.921939 4.011490 4.401313 4.922915 4.489414 16 H 5.131687 4.322467 4.418587 5.189714 4.730183 17 C 5.670663 6.420029 3.701570 4.203160 7.505899 18 H 6.058097 6.950870 4.357543 4.610784 8.012504 19 H 5.948686 6.527667 4.067194 4.538885 7.607262 20 H 6.233987 6.948805 4.020056 4.778238 8.034744 21 H 1.094200 2.130538 3.265625 2.187207 2.525769 22 H 2.188838 3.250050 2.137994 1.097292 4.202828 6 7 8 9 10 6 H 0.000000 7 C 2.155040 0.000000 8 C 2.796660 4.077306 0.000000 9 O 2.635421 1.210409 4.603823 0.000000 10 O 3.614705 4.368331 1.206340 4.828827 0.000000 11 O 3.320903 1.379255 4.896212 2.262997 5.030746 12 O 2.357385 4.030924 1.377960 4.273988 2.267577 13 C 3.046681 4.245274 2.416464 4.101061 2.704896 14 H 2.675218 3.426183 2.877269 3.100075 3.072913 15 H 3.924972 4.873373 2.571685 4.755034 2.398784 16 H 3.563619 4.981500 3.230899 4.717389 3.677843 17 C 4.549595 2.406599 6.088843 2.674136 6.051140 18 H 5.298291 3.244164 6.794936 3.691133 6.762728 19 H 4.885005 2.804903 5.999540 2.913333 5.752688 20 H 4.678610 2.597051 6.560489 2.446842 6.616813 21 H 3.548198 4.607815 3.475519 5.662087 4.278989 22 H 3.126182 2.787546 3.691384 3.979991 3.995012 11 12 13 14 15 11 O 0.000000 12 O 5.144420 0.000000 13 C 5.448219 1.455129 0.000000 14 H 4.662208 2.068733 1.096350 0.000000 15 H 5.942550 2.112590 1.095631 1.806579 0.000000 16 H 6.269867 2.009840 1.094620 1.814985 1.814966 17 C 1.453681 6.283022 6.327801 5.408951 6.741814 18 H 2.004904 7.107894 7.282890 6.411648 7.686262 19 H 2.075706 6.270970 6.154094 5.238352 6.404015 20 H 2.105452 6.531053 6.452506 5.452364 6.966936 21 H 4.838368 4.132226 5.487685 5.618038 5.969408 22 H 2.494181 4.413485 5.293452 4.965300 5.696753 16 17 18 19 20 16 H 0.000000 17 C 7.141203 0.000000 18 H 8.116136 1.094550 0.000000 19 H 7.036058 1.094420 1.815121 0.000000 20 H 7.144278 1.095969 1.816065 1.802871 0.000000 21 H 6.080672 6.276525 6.512433 6.663367 6.853835 22 H 6.156703 3.838070 4.025570 4.174575 4.597409 21 22 21 H 0.000000 22 H 2.601611 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4527571 0.5627895 0.4678335 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.7350186972 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= 0.000059 0.000136 -0.000064 Rot= 1.000000 0.000024 -0.000044 0.000001 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.222290801402 A.U. after 11 cycles NFock= 10 Conv=0.55D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.60D-02 Max=1.63D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.24D-03 Max=2.99D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.12D-04 Max=3.61D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.27D-05 Max=8.61D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.77D-05 Max=1.67D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.29D-06 Max=2.54D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.51D-07 Max=5.95D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.15D-07 Max=1.47D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=1.84D-08 Max=1.48D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.92D-09 Max=1.56D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000162799 -0.000178236 0.000046771 2 6 0.000061578 0.000054580 0.000061950 3 6 0.000054548 -0.000361512 0.000163596 4 6 0.000100404 -0.000280085 0.000032371 5 1 0.000017546 0.000022052 0.000003707 6 1 -0.000000054 -0.000042155 0.000033639 7 6 0.000266153 -0.000147017 -0.000043799 8 6 -0.000341097 0.000078005 0.000124194 9 8 0.000785121 -0.000052574 -0.000338344 10 8 -0.001352835 0.000171825 0.000161677 11 8 0.000181935 0.000058721 0.000007700 12 8 0.000091684 0.000116950 0.000029864 13 6 -0.000476177 0.000092331 0.000078843 14 1 -0.000056322 -0.000017568 0.000033469 15 1 -0.000067497 0.000025703 -0.000009171 16 1 -0.000028821 0.000021855 -0.000003969 17 6 0.000436834 0.000359829 -0.000281305 18 1 0.000016563 0.000045231 -0.000025731 19 1 0.000064463 0.000017746 -0.000032302 20 1 0.000041417 0.000048690 -0.000032517 21 1 0.000026406 -0.000016750 0.000001809 22 1 0.000015354 -0.000017621 -0.000012450 ------------------------------------------------------------------- Cartesian Forces: Max 0.001352835 RMS 0.000243197 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt105 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 15 Maximum DWI gradient std dev = 0.008042821 at pt 48 Point Number: 105 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17347 NET REACTION COORDINATE UP TO THIS POINT = 18.21285 # OF POINTS ALONG THE PATH = 105 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.868936 2.286514 -0.163519 2 6 0 -2.033640 1.710657 0.152961 3 6 0 0.579135 0.389989 -0.734319 4 6 0 0.406263 1.553013 -0.095536 5 1 0 -2.994199 2.227952 0.124393 6 1 0 -0.187915 -0.031575 -1.403982 7 6 0 1.733525 -0.507646 -0.551348 8 6 0 -2.100692 0.296538 0.611266 9 8 0 1.804077 -1.673370 -0.869284 10 8 0 -1.993809 -0.141933 1.729976 11 8 0 2.772138 0.131544 0.093127 12 8 0 -2.299734 -0.512863 -0.486079 13 6 0 -2.258313 -1.950366 -0.264488 14 1 0 -1.212487 -2.267445 -0.351488 15 1 0 -2.666734 -2.209033 0.718741 16 1 0 -2.873285 -2.345616 -1.079232 17 6 0 3.915526 -0.693203 0.447344 18 1 0 4.697609 0.046533 0.645303 19 1 0 3.659158 -1.269099 1.341973 20 1 0 4.180863 -1.359499 -0.381393 21 1 0 -0.803745 3.336520 -0.464772 22 1 0 1.181687 1.994763 0.543054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337276 0.000000 3 C 2.453473 3.059089 0.000000 4 C 1.472678 2.457586 1.338116 0.000000 5 H 2.145475 1.091367 4.109040 3.473766 0.000000 6 H 2.715893 2.977607 1.102058 2.139159 3.913645 7 C 3.838039 4.428143 1.473718 2.493132 5.503771 8 C 2.465263 1.488044 3.000134 2.891907 2.183062 9 O 4.829470 5.217729 2.403362 3.600294 6.263478 10 O 3.278418 2.433239 3.602184 3.459145 3.032331 11 O 4.238771 5.058920 2.358118 2.766501 6.135677 12 O 3.160339 2.328781 3.027318 3.426776 2.892580 13 C 4.460013 3.691589 3.707980 4.404791 4.260410 14 H 4.570766 4.093172 3.227758 4.157134 4.858966 15 H 4.921423 4.010597 4.404766 4.925378 4.488576 16 H 5.129579 4.321650 4.418338 5.188681 4.730841 17 C 5.669475 6.423222 3.701505 4.201801 7.508777 18 H 6.054597 6.951362 4.356966 4.608034 8.012106 19 H 5.950843 6.534573 4.068182 4.540052 7.614396 20 H 6.232283 6.952081 4.019665 4.776195 8.037856 21 H 1.094310 2.130180 3.266045 2.186629 2.524703 22 H 2.188474 3.251341 2.137767 1.097370 4.203294 6 7 8 9 10 6 H 0.000000 7 C 2.155356 0.000000 8 C 2.797784 4.086514 0.000000 9 O 2.636177 1.210360 4.617335 0.000000 10 O 3.618719 4.385339 1.206314 4.850298 0.000000 11 O 3.321123 1.379358 4.903076 2.262982 5.046614 12 O 2.352438 4.033791 1.378010 4.281926 2.267615 13 C 3.044134 4.254233 2.416685 4.116494 2.705232 14 H 2.675183 3.437415 2.879203 3.117803 3.075834 15 H 3.923241 4.885705 2.570961 4.774611 2.397567 16 H 3.559700 4.987935 3.230428 4.730086 3.677139 17 C 4.550098 2.406854 6.099290 2.674406 6.072008 18 H 5.298492 3.244208 6.802982 3.691147 6.781380 19 H 4.885868 2.805804 6.013403 2.914518 5.777290 20 H 4.679240 2.596921 6.571587 2.446561 6.638292 21 H 3.550411 4.606825 3.475834 5.662451 4.281683 22 H 3.126149 2.786448 3.696300 3.979606 4.007247 11 12 13 14 15 11 O 0.000000 12 O 5.145350 0.000000 13 C 5.455976 1.455071 0.000000 14 H 4.672265 2.068521 1.096294 0.000000 15 H 5.954076 2.112645 1.095653 1.806553 0.000000 16 H 6.275472 2.009919 1.094633 1.814931 1.814945 17 C 1.453621 6.287548 6.340619 5.423364 6.759996 18 H 2.004886 7.110258 7.293845 6.424743 7.702371 19 H 2.075626 6.278699 6.169384 5.253325 6.425636 20 H 2.105442 6.536504 6.467285 5.469321 6.987244 21 H 4.834258 4.129914 5.486988 5.619993 5.968633 22 H 2.490693 4.412210 5.296203 4.969777 5.702027 16 17 18 19 20 16 H 0.000000 17 C 7.151843 0.000000 18 H 8.124952 1.094555 0.000000 19 H 7.049392 1.094414 1.815108 0.000000 20 H 7.156843 1.095974 1.816055 1.802870 0.000000 21 H 6.078423 6.272331 6.505473 6.662848 6.848784 22 H 6.157394 3.835127 4.020916 4.174797 4.593553 21 22 21 H 0.000000 22 H 2.599608 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4543504 0.5608994 0.4666279 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.5852124452 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= 0.000056 0.000133 -0.000063 Rot= 1.000000 0.000024 -0.000044 0.000002 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.222384090509 A.U. after 11 cycles NFock= 10 Conv=0.59D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.60D-02 Max=1.63D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.24D-03 Max=2.99D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.12D-04 Max=3.59D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.26D-05 Max=8.60D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.77D-05 Max=1.67D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.28D-06 Max=2.54D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.47D-07 Max=5.99D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.15D-07 Max=1.47D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=1.84D-08 Max=1.47D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.90D-09 Max=1.55D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000158517 -0.000175064 0.000048198 2 6 0.000059616 0.000049826 0.000055654 3 6 0.000059814 -0.000346917 0.000160510 4 6 0.000098628 -0.000272062 0.000039549 5 1 0.000017113 0.000021037 0.000002667 6 1 0.000000785 -0.000040341 0.000032247 7 6 0.000263212 -0.000139173 -0.000041931 8 6 -0.000334307 0.000074549 0.000117898 9 8 0.000762896 -0.000043657 -0.000329109 10 8 -0.001319464 0.000173803 0.000146839 11 8 0.000186732 0.000056326 0.000006275 12 8 0.000082806 0.000104994 0.000033435 13 6 -0.000473143 0.000086686 0.000082816 14 1 -0.000056476 -0.000017285 0.000033999 15 1 -0.000066947 0.000025504 -0.000009336 16 1 -0.000028065 0.000020881 -0.000003533 17 6 0.000428223 0.000346813 -0.000278107 18 1 0.000016446 0.000043426 -0.000024990 19 1 0.000062942 0.000016885 -0.000032289 20 1 0.000040283 0.000047545 -0.000032153 21 1 0.000025713 -0.000016466 0.000002044 22 1 0.000014673 -0.000017309 -0.000010685 ------------------------------------------------------------------- Cartesian Forces: Max 0.001319464 RMS 0.000237226 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt106 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 15 Maximum DWI gradient std dev = 0.008262075 at pt 48 Point Number: 106 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17347 NET REACTION COORDINATE UP TO THIS POINT = 18.38631 # OF POINTS ALONG THE PATH = 106 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.866588 2.284011 -0.162826 2 6 0 -2.032825 1.711402 0.153672 3 6 0 0.580006 0.385090 -0.731994 4 6 0 0.407688 1.549111 -0.094907 5 1 0 -2.991781 2.231826 0.124779 6 1 0 -0.188242 -0.038639 -1.398898 7 6 0 1.737330 -0.509448 -0.551899 8 6 0 -2.105558 0.297832 0.612420 9 8 0 1.812313 -1.674009 -0.872888 10 8 0 -2.007997 -0.140235 1.732114 11 8 0 2.774147 0.132253 0.093190 12 8 0 -2.298906 -0.511698 -0.485907 13 6 0 -2.265221 -1.949182 -0.263250 14 1 0 -1.220555 -2.271082 -0.345676 15 1 0 -2.678955 -2.205409 0.718419 16 1 0 -2.878582 -2.342205 -1.080300 17 6 0 3.921760 -0.688271 0.443298 18 1 0 4.701129 0.054383 0.641065 19 1 0 3.669757 -1.267003 1.337331 20 1 0 4.188193 -1.351808 -0.387304 21 1 0 -0.799295 3.333899 -0.464427 22 1 0 1.184372 1.991947 0.541526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337222 0.000000 3 C 2.454076 3.061111 0.000000 4 C 1.472573 2.458503 1.338102 0.000000 5 H 2.145201 1.091454 4.111224 3.474299 0.000000 6 H 2.717119 2.979196 1.102049 2.139270 3.916177 7 C 3.838643 4.432164 1.473781 2.492881 5.507901 8 C 2.465961 1.487925 3.004550 2.895241 2.182548 9 O 4.831834 5.224933 2.403813 3.600934 6.271380 10 O 3.281857 2.433240 3.611863 3.468059 3.029526 11 O 4.236810 5.060074 2.357776 2.764597 6.136378 12 O 3.157832 2.328526 3.025380 3.424247 2.894812 13 C 4.459393 3.691573 3.709969 4.405774 4.261372 14 H 4.572483 4.095035 3.232106 4.160281 4.861559 15 H 4.920992 4.009717 4.408538 4.928010 4.487686 16 H 5.127549 4.320848 4.418290 5.187766 4.731468 17 C 5.668344 6.426461 3.701450 4.200505 7.511689 18 H 6.051195 6.951936 4.356411 4.605378 8.011784 19 H 5.953033 6.541513 4.069161 4.541244 7.621560 20 H 6.230600 6.955356 4.019283 4.774206 8.040938 21 H 1.094420 2.129821 3.266426 2.186051 2.523632 22 H 2.188116 3.252614 2.137545 1.097446 4.203745 6 7 8 9 10 6 H 0.000000 7 C 2.155666 0.000000 8 C 2.799056 4.095745 0.000000 9 O 2.636919 1.210313 4.630768 0.000000 10 O 3.622854 4.402330 1.206290 4.871680 0.000000 11 O 3.321337 1.379459 4.910045 2.262965 5.062531 12 O 2.347817 4.036777 1.378057 4.289854 2.267648 13 C 3.041992 4.263399 2.416891 4.132029 2.705537 14 H 2.675584 3.448908 2.881058 3.135719 3.078601 15 H 3.921935 4.898323 2.570260 4.794385 2.396394 16 H 3.556101 4.994482 3.229963 4.742785 3.676446 17 C 4.550585 2.407099 6.109793 2.674657 6.092899 18 H 5.298684 3.244253 6.811100 3.691159 6.800047 19 H 4.886715 2.806662 6.027311 2.915617 5.801927 20 H 4.679841 2.596804 6.582709 2.446305 6.659776 21 H 3.552553 4.605804 3.476150 5.662727 4.284315 22 H 3.126115 2.785375 3.701175 3.979209 4.019319 11 12 13 14 15 11 O 0.000000 12 O 5.146445 0.000000 13 C 5.463941 1.455017 0.000000 14 H 4.682549 2.068318 1.096240 0.000000 15 H 5.965894 2.112698 1.095674 1.806528 0.000000 16 H 6.281191 2.009996 1.094646 1.814879 1.814925 17 C 1.453565 6.292161 6.353570 5.437938 6.778410 18 H 2.004867 7.112736 7.304937 6.437996 7.718697 19 H 2.075553 6.286464 6.184755 5.268381 6.447465 20 H 2.105430 6.542015 6.482191 5.486469 7.007779 21 H 4.830214 4.127700 5.486379 5.622043 5.967929 22 H 2.487338 4.411018 5.299043 4.974356 5.707397 16 17 18 19 20 16 H 0.000000 17 C 7.162507 0.000000 18 H 8.133804 1.094560 0.000000 19 H 7.062701 1.094409 1.815096 0.000000 20 H 7.169410 1.095978 1.816045 1.802868 0.000000 21 H 6.076256 6.268188 6.498616 6.662361 6.843744 22 H 6.158148 3.832298 4.016422 4.175068 4.589810 21 22 21 H 0.000000 22 H 2.597636 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4559782 0.5590047 0.4654105 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.4341998614 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= 0.000053 0.000130 -0.000062 Rot= 1.000000 0.000023 -0.000043 0.000002 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.222475127974 A.U. after 11 cycles NFock= 10 Conv=0.62D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.60D-02 Max=1.64D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.24D-03 Max=2.99D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.11D-04 Max=3.57D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.24D-05 Max=8.60D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.76D-05 Max=1.67D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.27D-06 Max=2.54D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.44D-07 Max=6.02D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 41 RMS=1.15D-07 Max=1.47D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 7 RMS=1.84D-08 Max=1.46D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.89D-09 Max=1.54D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000154276 -0.000171800 0.000049491 2 6 0.000057747 0.000045354 0.000049928 3 6 0.000064267 -0.000333088 0.000157631 4 6 0.000096850 -0.000264145 0.000045927 5 1 0.000016695 0.000020058 0.000001730 6 1 0.000001522 -0.000038636 0.000030976 7 6 0.000259833 -0.000131856 -0.000039984 8 6 -0.000327342 0.000071238 0.000111946 9 8 0.000740822 -0.000035573 -0.000319706 10 8 -0.001286036 0.000175355 0.000132659 11 8 0.000190606 0.000054017 0.000004915 12 8 0.000074611 0.000093823 0.000036679 13 6 -0.000469187 0.000081471 0.000086029 14 1 -0.000056549 -0.000016941 0.000034428 15 1 -0.000066283 0.000025300 -0.000009571 16 1 -0.000027238 0.000019950 -0.000003147 17 6 0.000419464 0.000334386 -0.000274803 18 1 0.000016287 0.000041701 -0.000024258 19 1 0.000061438 0.000016073 -0.000032263 20 1 0.000039157 0.000046454 -0.000031767 21 1 0.000025023 -0.000016171 0.000002267 22 1 0.000014038 -0.000016970 -0.000009107 ------------------------------------------------------------------- Cartesian Forces: Max 0.001286036 RMS 0.000231300 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt107 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 15 Maximum DWI gradient std dev = 0.008500508 at pt 48 Point Number: 107 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17347 NET REACTION COORDINATE UP TO THIS POINT = 18.55978 # OF POINTS ALONG THE PATH = 107 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.864244 2.281494 -0.162097 2 6 0 -2.032016 1.712103 0.154319 3 6 0 0.580959 0.380270 -0.729651 4 6 0 0.409123 1.545226 -0.094175 5 1 0 -2.989369 2.235628 0.125018 6 1 0 -0.188427 -0.045572 -1.393878 7 6 0 1.741178 -0.511194 -0.552435 8 6 0 -2.110437 0.299108 0.613517 9 8 0 1.820510 -1.674573 -0.876476 10 8 0 -2.022173 -0.138478 1.734148 11 8 0 2.776244 0.132951 0.093240 12 8 0 -2.298143 -0.510620 -0.485696 13 6 0 -2.272239 -1.948043 -0.261940 14 1 0 -1.228768 -2.274775 -0.339649 15 1 0 -2.691395 -2.201752 0.718103 16 1 0 -2.883874 -2.338869 -1.081351 17 6 0 3.928019 -0.683394 0.439200 18 1 0 4.704688 0.062123 0.636847 19 1 0 3.680361 -1.264995 1.332579 20 1 0 4.195513 -1.344118 -0.393306 21 1 0 -0.794857 3.331264 -0.464035 22 1 0 1.186997 1.989106 0.540204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337168 0.000000 3 C 2.454666 3.063139 0.000000 4 C 1.472470 2.459422 1.338089 0.000000 5 H 2.144923 1.091541 4.113400 3.474830 0.000000 6 H 2.718318 2.980798 1.102041 2.139377 3.918698 7 C 3.839231 4.436162 1.473845 2.492636 5.511991 8 C 2.466664 1.487806 3.009037 2.898590 2.182032 9 O 4.834119 5.232023 2.404251 3.601544 6.279140 10 O 3.285241 2.433229 3.621561 3.476898 3.026739 11 O 4.234925 5.061306 2.357455 2.762772 6.137146 12 O 3.155422 2.328291 3.023646 3.421854 2.897006 13 C 4.458857 3.691564 3.712214 4.406901 4.262290 14 H 4.574276 4.096878 3.236739 4.163575 4.864090 15 H 4.920643 4.008852 4.412611 4.930806 4.486745 16 H 5.125592 4.320060 4.418425 5.186959 4.732069 17 C 5.667266 6.429742 3.701406 4.199270 7.514630 18 H 6.047886 6.952585 4.355878 4.602811 8.011529 19 H 5.955256 6.548484 4.070132 4.542462 7.628752 20 H 6.228938 6.958627 4.018910 4.772268 8.043990 21 H 1.094530 2.129461 3.266770 2.185473 2.522555 22 H 2.187763 3.253871 2.137327 1.097521 4.204186 6 7 8 9 10 6 H 0.000000 7 C 2.155969 0.000000 8 C 2.800458 4.104994 0.000000 9 O 2.637646 1.210267 4.644119 0.000000 10 O 3.627093 4.419297 1.206269 4.892970 0.000000 11 O 3.321546 1.379559 4.917109 2.262946 5.078490 12 O 2.343495 4.039872 1.378101 4.297767 2.267676 13 C 3.040222 4.272755 2.417084 4.147654 2.705813 14 H 2.676389 3.460646 2.882836 3.153810 3.081216 15 H 3.921024 4.911207 2.569582 4.814342 2.395267 16 H 3.552791 5.001125 3.229505 4.755470 3.675769 17 C 4.551057 2.407337 6.120348 2.674890 6.113805 18 H 5.298869 3.244299 6.819284 3.691171 6.818722 19 H 4.887543 2.807477 6.041259 2.916629 5.826593 20 H 4.680416 2.596699 6.593853 2.446077 6.681261 21 H 3.554629 4.604755 3.476469 5.662919 4.286889 22 H 3.126080 2.784327 3.706014 3.978802 4.031238 11 12 13 14 15 11 O 0.000000 12 O 5.147695 0.000000 13 C 5.472100 1.454964 0.000000 14 H 4.693044 2.068124 1.096186 0.000000 15 H 5.977991 2.112748 1.095694 1.806503 0.000000 16 H 6.287011 2.010069 1.094658 1.814830 1.814906 17 C 1.453511 6.296855 6.366642 5.452665 6.797047 18 H 2.004849 7.115320 7.316153 6.451398 7.735229 19 H 2.075486 6.294261 6.200201 5.283516 6.469495 20 H 2.105418 6.547582 6.497214 5.503801 7.028532 21 H 4.826233 4.125580 5.485852 5.624182 5.967292 22 H 2.484108 4.409910 5.301970 4.979030 5.712868 16 17 18 19 20 16 H 0.000000 17 C 7.173184 0.000000 18 H 8.142680 1.094565 0.000000 19 H 7.075977 1.094404 1.815084 0.000000 20 H 7.181967 1.095982 1.816036 1.802865 0.000000 21 H 6.074165 6.264093 6.491858 6.661905 6.838713 22 H 6.158961 3.829577 4.012076 4.175391 4.586174 21 22 21 H 0.000000 22 H 2.595694 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4576414 0.5571072 0.4641826 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.2821639256 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= 0.000051 0.000127 -0.000061 Rot= 1.000000 0.000023 -0.000043 0.000003 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.222563931131 A.U. after 11 cycles NFock= 10 Conv=0.60D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.60D-02 Max=1.64D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.24D-03 Max=2.98D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.11D-04 Max=3.55D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.23D-05 Max=8.59D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.76D-05 Max=1.67D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.25D-06 Max=2.54D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.41D-07 Max=6.06D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 41 RMS=1.15D-07 Max=1.47D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 6 RMS=1.84D-08 Max=1.46D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.88D-09 Max=1.54D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000150072 -0.000168453 0.000050645 2 6 0.000055965 0.000041163 0.000044748 3 6 0.000067983 -0.000319974 0.000154906 4 6 0.000095058 -0.000256340 0.000051544 5 1 0.000016291 0.000019116 0.000000895 6 1 0.000002167 -0.000037029 0.000029809 7 6 0.000256031 -0.000125038 -0.000037982 8 6 -0.000320226 0.000068056 0.000106328 9 8 0.000718878 -0.000028280 -0.000310132 10 8 -0.001252597 0.000176492 0.000119128 11 8 0.000193614 0.000051793 0.000003611 12 8 0.000067090 0.000083415 0.000039621 13 6 -0.000464338 0.000076661 0.000088531 14 1 -0.000056545 -0.000016536 0.000034762 15 1 -0.000065509 0.000025088 -0.000009875 16 1 -0.000026341 0.000019061 -0.000002805 17 6 0.000410556 0.000322510 -0.000271397 18 1 0.000016087 0.000040051 -0.000023536 19 1 0.000059945 0.000015309 -0.000032224 20 1 0.000038039 0.000045412 -0.000031358 21 1 0.000024336 -0.000015867 0.000002477 22 1 0.000013443 -0.000016609 -0.000007696 ------------------------------------------------------------------- Cartesian Forces: Max 0.001252597 RMS 0.000225411 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt108 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 15 Maximum DWI gradient std dev = 0.008760062 at pt 48 Point Number: 108 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17347 NET REACTION COORDINATE UP TO THIS POINT = 18.73325 # OF POINTS ALONG THE PATH = 108 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.861904 2.278964 -0.161332 2 6 0 -2.031211 1.712759 0.154907 3 6 0 0.581988 0.375523 -0.727288 4 6 0 0.410567 1.541359 -0.093343 5 1 0 -2.986962 2.239358 0.125117 6 1 0 -0.188483 -0.052384 -1.388911 7 6 0 1.745062 -0.512888 -0.552955 8 6 0 -2.115327 0.300367 0.614562 9 8 0 1.828666 -1.675068 -0.880044 10 8 0 -2.036333 -0.136665 1.736080 11 8 0 2.778425 0.133641 0.093276 12 8 0 -2.297442 -0.509628 -0.485447 13 6 0 -2.279357 -1.946944 -0.260566 14 1 0 -1.237117 -2.278517 -0.333411 15 1 0 -2.704045 -2.198062 0.717784 16 1 0 -2.889147 -2.335607 -1.082393 17 6 0 3.934301 -0.678568 0.435051 18 1 0 4.708281 0.069761 0.632647 19 1 0 3.690969 -1.263072 1.327717 20 1 0 4.202824 -1.336422 -0.399399 21 1 0 -0.790430 3.328616 -0.463594 22 1 0 1.189566 1.986245 0.539075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337114 0.000000 3 C 2.455244 3.065172 0.000000 4 C 1.472368 2.460343 1.338075 0.000000 5 H 2.144643 1.091630 4.115566 3.475361 0.000000 6 H 2.719492 2.982407 1.102032 2.139480 3.921206 7 C 3.839802 4.440136 1.473909 2.492398 5.516040 8 C 2.467373 1.487687 3.013589 2.901953 2.181512 9 O 4.836330 5.239003 2.404675 3.602125 6.286761 10 O 3.288574 2.433209 3.631271 3.485667 3.023968 11 O 4.233111 5.062609 2.357153 2.761022 6.137976 12 O 3.153104 2.328076 3.022101 3.419591 2.899164 13 C 4.458399 3.691561 3.714697 4.408164 4.263166 14 H 4.576137 4.098698 3.241637 4.167007 4.866560 15 H 4.920376 4.008000 4.416966 4.933762 4.485755 16 H 5.123703 4.319286 4.418722 5.186251 4.732648 17 C 5.666238 6.433060 3.701371 4.198092 7.517596 18 H 6.044662 6.953303 4.355365 4.600326 8.011336 19 H 5.957511 6.555486 4.071094 4.543708 7.635970 20 H 6.227292 6.961893 4.018547 4.770377 8.047009 21 H 1.094641 2.129101 3.267082 2.184895 2.521471 22 H 2.187414 3.255116 2.137114 1.097595 4.204618 6 7 8 9 10 6 H 0.000000 7 C 2.156266 0.000000 8 C 2.801976 4.114253 0.000000 9 O 2.638359 1.210223 4.657389 0.000000 10 O 3.631422 4.436234 1.206250 4.914165 0.000000 11 O 3.321750 1.379657 4.924261 2.262924 5.094484 12 O 2.339450 4.043069 1.378142 4.305662 2.267700 13 C 3.038795 4.282284 2.417263 4.163355 2.706062 14 H 2.677570 3.472613 2.884536 3.172064 3.083678 15 H 3.920479 4.924342 2.568928 4.834465 2.394186 16 H 3.549739 5.007844 3.229057 4.768126 3.675109 17 C 4.551515 2.407566 6.130949 2.675105 6.134722 18 H 5.299048 3.244348 6.827527 3.691185 6.837397 19 H 4.888351 2.808248 6.055246 2.917554 5.851285 20 H 4.680968 2.596609 6.605015 2.445879 6.702743 21 H 3.556643 4.603678 3.476790 5.663033 4.289407 22 H 3.126045 2.783303 3.710822 3.978387 4.043018 11 12 13 14 15 11 O 0.000000 12 O 5.149091 0.000000 13 C 5.480438 1.454915 0.000000 14 H 4.703738 2.067939 1.096135 0.000000 15 H 5.990353 2.112795 1.095714 1.806477 0.000000 16 H 6.292913 2.010139 1.094670 1.814783 1.814889 17 C 1.453459 6.301625 6.379829 5.467535 6.815896 18 H 2.004830 7.118003 7.327483 6.464939 7.751957 19 H 2.075425 6.302087 6.215715 5.298727 6.491719 20 H 2.105404 6.553201 6.512348 5.521309 7.049493 21 H 4.822311 4.123551 5.485404 5.626403 5.966720 22 H 2.480998 4.408883 5.304982 4.983796 5.718441 16 17 18 19 20 16 H 0.000000 17 C 7.183862 0.000000 18 H 8.151568 1.094570 0.000000 19 H 7.089209 1.094399 1.815073 0.000000 20 H 7.194505 1.095985 1.816028 1.802860 0.000000 21 H 6.072145 6.260045 6.485190 6.661481 6.833687 22 H 6.159827 3.826960 4.007870 4.175768 4.582639 21 22 21 H 0.000000 22 H 2.593778 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4593407 0.5552082 0.4629453 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.1292785004 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= 0.000048 0.000124 -0.000060 Rot= 1.000000 0.000023 -0.000043 0.000003 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.222650513037 A.U. after 11 cycles NFock= 10 Conv=0.63D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.60D-02 Max=1.64D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.24D-03 Max=2.98D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.10D-04 Max=3.54D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.22D-05 Max=8.59D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.76D-05 Max=1.67D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.24D-06 Max=2.54D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.37D-07 Max=6.09D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 41 RMS=1.15D-07 Max=1.47D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 6 RMS=1.84D-08 Max=1.45D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.87D-09 Max=1.55D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000145902 -0.000165038 0.000051659 2 6 0.000054264 0.000037242 0.000040086 3 6 0.000071033 -0.000307511 0.000152276 4 6 0.000093241 -0.000248656 0.000056458 5 1 0.000015899 0.000018211 0.000000156 6 1 0.000002728 -0.000035510 0.000028730 7 6 0.000251840 -0.000118679 -0.000035941 8 6 -0.000312969 0.000064995 0.000101048 9 8 0.000697049 -0.000021740 -0.000300385 10 8 -0.001219190 0.000177230 0.000106222 11 8 0.000195809 0.000049645 0.000002347 12 8 0.000060224 0.000073740 0.000042283 13 6 -0.000458626 0.000072227 0.000090370 14 1 -0.000056467 -0.000016073 0.000035006 15 1 -0.000064629 0.000024868 -0.000010244 16 1 -0.000025376 0.000018209 -0.000002503 17 6 0.000401494 0.000311150 -0.000267880 18 1 0.000015848 0.000038469 -0.000022822 19 1 0.000058464 0.000014592 -0.000032175 20 1 0.000036926 0.000044416 -0.000030925 21 1 0.000023653 -0.000015555 0.000002675 22 1 0.000012884 -0.000016231 -0.000006440 ------------------------------------------------------------------- Cartesian Forces: Max 0.001219190 RMS 0.000219552 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt109 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 15 Maximum DWI gradient std dev = 0.009043050 at pt 48 Point Number: 109 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17347 NET REACTION COORDINATE UP TO THIS POINT = 18.90671 # OF POINTS ALONG THE PATH = 109 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.859568 2.276422 -0.160531 2 6 0 -2.030410 1.713374 0.155439 3 6 0 0.583086 0.370843 -0.724904 4 6 0 0.412021 1.537508 -0.092418 5 1 0 -2.984560 2.243021 0.125089 6 1 0 -0.188420 -0.059087 -1.383989 7 6 0 1.748979 -0.514534 -0.553456 8 6 0 -2.120225 0.301608 0.615555 9 8 0 1.836780 -1.675498 -0.883589 10 8 0 -2.050477 -0.134796 1.737912 11 8 0 2.780683 0.134323 0.093299 12 8 0 -2.296797 -0.508716 -0.485162 13 6 0 -2.286567 -1.945882 -0.259135 14 1 0 -1.245595 -2.282299 -0.326967 15 1 0 -2.716896 -2.194340 0.717451 16 1 0 -2.894389 -2.332414 -1.083437 17 6 0 3.940604 -0.673788 0.430850 18 1 0 4.711903 0.077304 0.628467 19 1 0 3.701581 -1.261234 1.322743 20 1 0 4.210125 -1.328713 -0.405584 21 1 0 -0.786014 3.325956 -0.463105 22 1 0 1.192085 1.983370 0.538122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337060 0.000000 3 C 2.455809 3.067206 0.000000 4 C 1.472268 2.461266 1.338061 0.000000 5 H 2.144361 1.091718 4.117722 3.475892 0.000000 6 H 2.720641 2.984021 1.102022 2.139579 3.923699 7 C 3.840358 4.444085 1.473973 2.492166 5.520048 8 C 2.468087 1.487567 3.018197 2.905331 2.180990 9 O 4.838469 5.245874 2.405087 3.602680 6.294247 10 O 3.291857 2.433178 3.640987 3.494368 3.021212 11 O 4.231365 5.063979 2.356869 2.759344 6.138864 12 O 3.150874 2.327878 3.020732 3.417452 2.901289 13 C 4.458015 3.691564 3.717400 4.409556 4.264004 14 H 4.578062 4.100495 3.246782 4.170567 4.868971 15 H 4.920186 4.007162 4.421587 4.936872 4.484719 16 H 5.121877 4.318528 4.419160 5.185630 4.733210 17 C 5.665256 6.436413 3.701345 4.196968 7.520583 18 H 6.041518 6.954083 4.354873 4.597919 8.011196 19 H 5.959798 6.562516 4.072045 4.544980 7.643210 20 H 6.225660 6.965151 4.018193 4.768531 8.049994 21 H 1.094752 2.128741 3.267363 2.184317 2.520382 22 H 2.187071 3.256351 2.136904 1.097667 4.205042 6 7 8 9 10 6 H 0.000000 7 C 2.156556 0.000000 8 C 2.803595 4.123520 0.000000 9 O 2.639057 1.210179 4.670576 0.000000 10 O 3.635829 4.453138 1.206233 4.935261 0.000000 11 O 3.321951 1.379754 4.931494 2.262900 5.110507 12 O 2.335660 4.046357 1.378181 4.313535 2.267719 13 C 3.037682 4.291971 2.417430 4.179120 2.706283 14 H 2.679102 3.484791 2.886157 3.190466 3.085989 15 H 3.920273 4.937711 2.568298 4.854739 2.393152 16 H 3.546916 5.014622 3.228619 4.780736 3.674469 17 C 4.551960 2.407787 6.141593 2.675304 6.155646 18 H 5.299222 3.244400 6.835821 3.691201 6.856066 19 H 4.889138 2.808974 6.069268 2.918390 5.876002 20 H 4.681499 2.596535 6.616193 2.445714 6.724221 21 H 3.558603 4.602577 3.477111 5.663073 4.291870 22 H 3.126009 2.782301 3.715605 3.977966 4.054668 11 12 13 14 15 11 O 0.000000 12 O 5.150623 0.000000 13 C 5.488942 1.454868 0.000000 14 H 4.714616 2.067764 1.096084 0.000000 15 H 6.002967 2.112839 1.095734 1.806452 0.000000 16 H 6.298884 2.010205 1.094682 1.814739 1.814873 17 C 1.453411 6.306465 6.393119 5.482542 6.834949 18 H 2.004811 7.120777 7.338918 6.478609 7.768870 19 H 2.075371 6.309940 6.231292 5.314007 6.514132 20 H 2.105389 6.558869 6.527585 5.538989 7.070654 21 H 4.818447 4.121608 5.485028 5.628700 5.966211 22 H 2.478000 4.407936 5.308075 4.988647 5.724120 16 17 18 19 20 16 H 0.000000 17 C 7.194528 0.000000 18 H 8.160456 1.094575 0.000000 19 H 7.102390 1.094394 1.815063 0.000000 20 H 7.207012 1.095988 1.816020 1.802855 0.000000 21 H 6.070190 6.256039 6.478608 6.661086 6.828664 22 H 6.160740 3.824442 4.003794 4.176201 4.579197 21 22 21 H 0.000000 22 H 2.591885 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4610770 0.5533090 0.4616998 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.9757075803 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= 0.000046 0.000122 -0.000059 Rot= 1.000000 0.000022 -0.000043 0.000003 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.222734883095 A.U. after 11 cycles NFock= 10 Conv=0.61D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.60D-02 Max=1.64D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.24D-03 Max=2.98D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.10D-04 Max=3.52D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.21D-05 Max=8.58D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.75D-05 Max=1.67D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.23D-06 Max=2.54D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.34D-07 Max=6.13D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 41 RMS=1.15D-07 Max=1.48D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 6 RMS=1.84D-08 Max=1.44D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.87D-09 Max=1.55D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000141761 -0.000161557 0.000052535 2 6 0.000052636 0.000033577 0.000035916 3 6 0.000073474 -0.000295641 0.000149702 4 6 0.000091393 -0.000241094 0.000060710 5 1 0.000015519 0.000017340 -0.000000491 6 1 0.000003214 -0.000034069 0.000027724 7 6 0.000247290 -0.000112746 -0.000033873 8 6 -0.000305593 0.000062045 0.000096095 9 8 0.000675322 -0.000015914 -0.000290469 10 8 -0.001185847 0.000177581 0.000093925 11 8 0.000197242 0.000047567 0.000001101 12 8 0.000053995 0.000064769 0.000044684 13 6 -0.000452084 0.000068143 0.000091597 14 1 -0.000056318 -0.000015554 0.000035164 15 1 -0.000063645 0.000024640 -0.000010675 16 1 -0.000024346 0.000017393 -0.000002235 17 6 0.000392279 0.000300266 -0.000264254 18 1 0.000015571 0.000036950 -0.000022114 19 1 0.000056990 0.000013920 -0.000032113 20 1 0.000035818 0.000043461 -0.000030468 21 1 0.000022973 -0.000015237 0.000002858 22 1 0.000012356 -0.000015841 -0.000005319 ------------------------------------------------------------------- Cartesian Forces: Max 0.001185847 RMS 0.000213716 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt110 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 11 Maximum DWI gradient std dev = 0.009355871 at pt 71 Point Number: 110 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17347 NET REACTION COORDINATE UP TO THIS POINT = 19.08018 # OF POINTS ALONG THE PATH = 110 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.857237 2.273868 -0.159696 2 6 0 -2.029612 1.713949 0.155922 3 6 0 0.584247 0.366226 -0.722497 4 6 0 0.413484 1.533674 -0.091406 5 1 0 -2.982161 2.246618 0.124943 6 1 0 -0.188250 -0.065688 -1.379103 7 6 0 1.752926 -0.516136 -0.553938 8 6 0 -2.125130 0.302834 0.616500 9 8 0 1.844850 -1.675869 -0.887108 10 8 0 -2.064602 -0.132874 1.739646 11 8 0 2.783014 0.134997 0.093306 12 8 0 -2.296204 -0.507881 -0.484843 13 6 0 -2.293861 -1.944853 -0.257652 14 1 0 -1.254194 -2.286113 -0.320321 15 1 0 -2.729940 -2.190584 0.717092 16 1 0 -2.899585 -2.329290 -1.084489 17 6 0 3.946927 -0.669050 0.426596 18 1 0 4.715552 0.084760 0.624307 19 1 0 3.712199 -1.259476 1.317656 20 1 0 4.217418 -1.320984 -0.411863 21 1 0 -0.781610 3.323284 -0.462568 22 1 0 1.194560 1.980482 0.537333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337007 0.000000 3 C 2.456363 3.069241 0.000000 4 C 1.472169 2.462192 1.338048 0.000000 5 H 2.144077 1.091808 4.119866 3.476421 0.000000 6 H 2.721768 2.985637 1.102013 2.139675 3.926175 7 C 3.840898 4.448008 1.474037 2.491940 5.524015 8 C 2.468807 1.487448 3.022855 2.908721 2.180465 9 O 4.840540 5.252641 2.405487 3.603210 6.301602 10 O 3.295093 2.433138 3.650705 3.503005 3.018470 11 O 4.229681 5.065410 2.356603 2.757732 6.139803 12 O 3.148726 2.327699 3.019527 3.415429 2.903384 13 C 4.457700 3.691572 3.720305 4.411066 4.264806 14 H 4.580044 4.102265 3.252155 4.174246 4.871322 15 H 4.920072 4.006339 4.426458 4.940130 4.483639 16 H 5.120107 4.317784 4.419720 5.185088 4.733759 17 C 5.664317 6.439796 3.701328 4.195895 7.523588 18 H 6.038446 6.954918 4.354399 4.595583 8.011104 19 H 5.962116 6.569572 4.072985 4.546279 7.650471 20 H 6.224040 6.968399 4.017848 4.766727 8.052943 21 H 1.094863 2.128379 3.267617 2.183738 2.519287 22 H 2.186732 3.257576 2.136698 1.097739 4.205460 6 7 8 9 10 6 H 0.000000 7 C 2.156841 0.000000 8 C 2.805306 4.132790 0.000000 9 O 2.639742 1.210137 4.683678 0.000000 10 O 3.640303 4.470004 1.206218 4.956257 0.000000 11 O 3.322149 1.379849 4.938803 2.262874 5.126555 12 O 2.332104 4.049728 1.378217 4.321382 2.267734 13 C 3.036858 4.301801 2.417584 4.194937 2.706478 14 H 2.680959 3.497165 2.887700 3.209006 3.088149 15 H 3.920383 4.951301 2.567694 4.875151 2.392167 16 H 3.544295 5.021440 3.228192 4.793285 3.673850 17 C 4.552393 2.408001 6.152275 2.675486 6.176574 18 H 5.299393 3.244456 6.844161 3.691222 6.874724 19 H 4.889901 2.809656 6.083324 2.919136 5.900740 20 H 4.682012 2.596476 6.627385 2.445584 6.745693 21 H 3.560512 4.601453 3.477435 5.663043 4.294281 22 H 3.125973 2.781322 3.720364 3.977539 4.066198 11 12 13 14 15 11 O 0.000000 12 O 5.152282 0.000000 13 C 5.497600 1.454823 0.000000 14 H 4.725665 2.067598 1.096035 0.000000 15 H 6.015821 2.112880 1.095753 1.806427 0.000000 16 H 6.304906 2.010267 1.094693 1.814697 1.814858 17 C 1.453364 6.311369 6.406504 5.497675 6.854197 18 H 2.004792 7.123634 7.350445 6.492398 7.785959 19 H 2.075324 6.317816 6.246926 5.329353 6.536727 20 H 2.105373 6.564582 6.542916 5.556833 7.092005 21 H 4.814635 4.119748 5.484721 5.631066 5.965764 22 H 2.475108 4.407066 5.311247 4.993577 5.729905 16 17 18 19 20 16 H 0.000000 17 C 7.205171 0.000000 18 H 8.169328 1.094579 0.000000 19 H 7.115510 1.094389 1.815053 0.000000 20 H 7.219476 1.095991 1.816013 1.802849 0.000000 21 H 6.068295 6.252072 6.472104 6.660720 6.823641 22 H 6.161694 3.822016 3.999839 4.176689 4.575842 21 22 21 H 0.000000 22 H 2.590013 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4628510 0.5514110 0.4604473 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.8216060461 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= 0.000044 0.000120 -0.000059 Rot= 1.000000 0.000022 -0.000043 0.000004 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.222817047510 A.U. after 11 cycles NFock= 10 Conv=0.60D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.60D-02 Max=1.64D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.24D-03 Max=2.97D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.09D-04 Max=3.50D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.19D-05 Max=8.57D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.75D-05 Max=1.67D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.21D-06 Max=2.53D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.31D-07 Max=6.16D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 41 RMS=1.15D-07 Max=1.48D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 6 RMS=1.85D-08 Max=1.44D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.87D-09 Max=1.55D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000137649 -0.000158016 0.000053280 2 6 0.000051073 0.000030158 0.000032207 3 6 0.000075366 -0.000284308 0.000147141 4 6 0.000089503 -0.000233655 0.000064351 5 1 0.000015150 0.000016502 -0.000001053 6 1 0.000003633 -0.000032696 0.000026779 7 6 0.000242408 -0.000107206 -0.000031790 8 6 -0.000298106 0.000059198 0.000091456 9 8 0.000653683 -0.000010764 -0.000280391 10 8 -0.001152601 0.000177561 0.000082214 11 8 0.000197971 0.000045562 -0.000000140 12 8 0.000048376 0.000056470 0.000046847 13 6 -0.000444747 0.000064379 0.000092258 14 1 -0.000056104 -0.000014984 0.000035242 15 1 -0.000062560 0.000024403 -0.000011164 16 1 -0.000023252 0.000016611 -0.000001995 17 6 0.000382910 0.000289816 -0.000260512 18 1 0.000015260 0.000035488 -0.000021413 19 1 0.000055521 0.000013292 -0.000032039 20 1 0.000034713 0.000042543 -0.000029986 21 1 0.000022297 -0.000014913 0.000003029 22 1 0.000011857 -0.000015442 -0.000004322 ------------------------------------------------------------------- Cartesian Forces: Max 0.001152601 RMS 0.000207897 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt111 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 23 Maximum DWI gradient std dev = 0.009692730 at pt 71 Point Number: 111 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17347 NET REACTION COORDINATE UP TO THIS POINT = 19.25365 # OF POINTS ALONG THE PATH = 111 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.854909 2.271303 -0.158827 2 6 0 -2.028817 1.714486 0.156360 3 6 0 0.585467 0.361666 -0.720065 4 6 0 0.414956 1.529857 -0.090310 5 1 0 -2.979764 2.250152 0.124690 6 1 0 -0.187980 -0.072197 -1.374247 7 6 0 1.756897 -0.517698 -0.554399 8 6 0 -2.130040 0.304045 0.617399 9 8 0 1.852874 -1.676186 -0.890595 10 8 0 -2.078708 -0.130901 1.741283 11 8 0 2.785413 0.135664 0.093299 12 8 0 -2.295659 -0.507120 -0.484489 13 6 0 -2.301228 -1.943854 -0.256124 14 1 0 -1.262905 -2.289952 -0.313478 15 1 0 -2.743171 -2.186795 0.716697 16 1 0 -2.904722 -2.326231 -1.085557 17 6 0 3.953267 -0.664350 0.422287 18 1 0 4.719223 0.092134 0.620167 19 1 0 3.722821 -1.257796 1.312452 20 1 0 4.224703 -1.313229 -0.418236 21 1 0 -0.777217 3.320602 -0.461983 22 1 0 1.196995 1.977585 0.536697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336954 0.000000 3 C 2.456906 3.071274 0.000000 4 C 1.472072 2.463120 1.338034 0.000000 5 H 2.143791 1.091899 4.121997 3.476949 0.000000 6 H 2.722872 2.987252 1.102003 2.139767 3.928635 7 C 3.841423 4.451904 1.474101 2.491719 5.527939 8 C 2.469531 1.487328 3.027558 2.912124 2.179937 9 O 4.842545 5.259305 2.405876 3.603716 6.308829 10 O 3.298286 2.433090 3.660422 3.511583 3.015741 11 O 4.228057 5.066899 2.356353 2.756184 6.140791 12 O 3.146657 2.327536 3.018472 3.413515 2.905451 13 C 4.457449 3.691585 3.723395 4.412688 4.265574 14 H 4.582076 4.104009 3.257740 4.178033 4.873617 15 H 4.920032 4.005530 4.431565 4.943534 4.482516 16 H 5.118387 4.317055 4.420384 5.184611 4.734302 17 C 5.663418 6.443206 3.701318 4.194870 7.526606 18 H 6.035442 6.955802 4.353942 4.593314 8.011052 19 H 5.964463 6.576652 4.073915 4.547606 7.657750 20 H 6.222429 6.971637 4.017514 4.764960 8.055855 21 H 1.094974 2.128018 3.267846 2.183160 2.518186 22 H 2.186398 3.258794 2.136496 1.097809 4.205872 6 7 8 9 10 6 H 0.000000 7 C 2.157120 0.000000 8 C 2.807099 4.142058 0.000000 9 O 2.640413 1.210096 4.696697 0.000000 10 O 3.644836 4.486829 1.206205 4.977151 0.000000 11 O 3.322343 1.379942 4.946181 2.262847 5.142624 12 O 2.328763 4.053173 1.378251 4.329199 2.267746 13 C 3.036299 4.311759 2.417726 4.210791 2.706649 14 H 2.683119 3.509719 2.889165 3.227670 3.090159 15 H 3.920787 4.965096 2.567114 4.895686 2.391231 16 H 3.541849 5.028281 3.227778 4.805755 3.673255 17 C 4.552813 2.408208 6.162992 2.675654 6.197503 18 H 5.299560 3.244515 6.852541 3.691249 6.893368 19 H 4.890641 2.810292 6.097412 2.919790 5.925499 20 H 4.682509 2.596435 6.638589 2.445492 6.767157 21 H 3.562375 4.600307 3.477759 5.662948 4.296643 22 H 3.125936 2.780363 3.725105 3.977107 4.077619 11 12 13 14 15 11 O 0.000000 12 O 5.154057 0.000000 13 C 5.506397 1.454781 0.000000 14 H 4.736872 2.067442 1.095987 0.000000 15 H 6.028904 2.112918 1.095771 1.806402 0.000000 16 H 6.310964 2.010325 1.094704 1.814658 1.814845 17 C 1.453320 6.316332 6.419975 5.512929 6.873630 18 H 2.004771 7.126566 7.362056 6.506296 7.803215 19 H 2.075283 6.325711 6.262610 5.344761 6.559498 20 H 2.105354 6.570337 6.558334 5.574837 7.113540 21 H 4.810873 4.117965 5.484477 5.633495 5.965374 22 H 2.472316 4.406270 5.314491 4.998578 5.735797 16 17 18 19 20 16 H 0.000000 17 C 7.215778 0.000000 18 H 8.178174 1.094584 0.000000 19 H 7.128558 1.094384 1.815044 0.000000 20 H 7.231887 1.095994 1.816006 1.802842 0.000000 21 H 6.066453 6.248140 6.465672 6.660383 6.818615 22 H 6.162680 3.819678 3.995996 4.177234 4.572568 21 22 21 H 0.000000 22 H 2.588160 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4646635 0.5495152 0.4591887 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.6671192999 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= 0.000042 0.000118 -0.000058 Rot= 1.000000 0.000021 -0.000043 0.000004 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.222897009874 A.U. after 11 cycles NFock= 10 Conv=0.59D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.60D-02 Max=1.64D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.24D-03 Max=2.97D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.09D-04 Max=3.48D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.18D-05 Max=8.57D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.75D-05 Max=1.68D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.20D-06 Max=2.53D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.28D-07 Max=6.20D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 41 RMS=1.15D-07 Max=1.48D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 6 RMS=1.85D-08 Max=1.43D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.86D-09 Max=1.55D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000133559 -0.000154420 0.000053897 2 6 0.000049568 0.000026973 0.000028935 3 6 0.000076759 -0.000273457 0.000144561 4 6 0.000087572 -0.000226337 0.000067428 5 1 0.000014790 0.000015696 -0.000001535 6 1 0.000003992 -0.000031386 0.000025884 7 6 0.000237222 -0.000102025 -0.000029710 8 6 -0.000290525 0.000056448 0.000087122 9 8 0.000632126 -0.000006251 -0.000270155 10 8 -0.001119472 0.000177183 0.000071064 11 8 0.000198047 0.000043627 -0.000001395 12 8 0.000043343 0.000048810 0.000048786 13 6 -0.000436656 0.000060908 0.000092404 14 1 -0.000055828 -0.000014365 0.000035245 15 1 -0.000061378 0.000024157 -0.000011709 16 1 -0.000022096 0.000015859 -0.000001776 17 6 0.000373391 0.000279763 -0.000256653 18 1 0.000014916 0.000034076 -0.000020717 19 1 0.000054054 0.000012705 -0.000031952 20 1 0.000033610 0.000041657 -0.000029477 21 1 0.000021626 -0.000014584 0.000003187 22 1 0.000011381 -0.000015037 -0.000003434 ------------------------------------------------------------------- Cartesian Forces: Max 0.001119472 RMS 0.000202092 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt112 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 23 Maximum DWI gradient std dev = 0.010060987 at pt 71 Point Number: 112 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17347 NET REACTION COORDINATE UP TO THIS POINT = 19.42712 # OF POINTS ALONG THE PATH = 112 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.852585 2.268727 -0.157923 2 6 0 -2.028023 1.714986 0.156757 3 6 0 0.586740 0.357158 -0.717609 4 6 0 0.416437 1.526054 -0.089135 5 1 0 -2.977368 2.253627 0.124337 6 1 0 -0.187620 -0.078622 -1.369416 7 6 0 1.760889 -0.519223 -0.554839 8 6 0 -2.134953 0.305242 0.618253 9 8 0 1.860850 -1.676452 -0.894049 10 8 0 -2.092796 -0.128878 1.742826 11 8 0 2.787875 0.136324 0.093275 12 8 0 -2.295158 -0.506429 -0.484103 13 6 0 -2.308661 -1.942881 -0.254557 14 1 0 -1.271721 -2.293808 -0.306440 15 1 0 -2.756581 -2.182972 0.716256 16 1 0 -2.909786 -2.323237 -1.086651 17 6 0 3.959623 -0.659683 0.417925 18 1 0 4.722913 0.099433 0.616048 19 1 0 3.733450 -1.256193 1.307131 20 1 0 4.231980 -1.305442 -0.424704 21 1 0 -0.772836 3.317910 -0.461349 22 1 0 1.199394 1.974680 0.536203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336902 0.000000 3 C 2.457438 3.073304 0.000000 4 C 1.471976 2.464050 1.338020 0.000000 5 H 2.143502 1.091990 4.124116 3.477477 0.000000 6 H 2.723957 2.988866 1.101994 2.139857 3.931079 7 C 3.841934 4.455773 1.474165 2.491503 5.531822 8 C 2.470261 1.487209 3.032300 2.915539 2.179408 9 O 4.844487 5.265869 2.406254 3.604200 6.315931 10 O 3.301436 2.433033 3.670135 3.520104 3.013023 11 O 4.226487 5.068440 2.356119 2.754695 6.141821 12 O 3.144662 2.327390 3.017556 3.411705 2.907493 13 C 4.457257 3.691602 3.726654 4.414412 4.266311 14 H 4.584153 4.105725 3.263520 4.181919 4.875855 15 H 4.920062 4.004736 4.436894 4.947076 4.481353 16 H 5.116712 4.316342 4.421132 5.184190 4.734843 17 C 5.662555 6.446639 3.701316 4.193891 7.529635 18 H 6.032499 6.956730 4.353503 4.591107 8.011033 19 H 5.966838 6.583755 4.074832 4.548959 7.665045 20 H 6.220825 6.974863 4.017189 4.763228 8.058729 21 H 1.095086 2.127655 3.268053 2.182582 2.517080 22 H 2.186067 3.260006 2.136297 1.097877 4.206279 6 7 8 9 10 6 H 0.000000 7 C 2.157395 0.000000 8 C 2.808966 4.151322 0.000000 9 O 2.641072 1.210056 4.709630 0.000000 10 O 3.649422 4.503613 1.206194 4.997941 0.000000 11 O 3.322535 1.380034 4.953623 2.262818 5.158712 12 O 2.325622 4.056684 1.378283 4.336982 2.267754 13 C 3.035983 4.321830 2.417857 4.226672 2.706796 14 H 2.685562 3.522440 2.890552 3.246446 3.092018 15 H 3.921464 4.979084 2.566561 4.916331 2.390346 16 H 3.539554 5.035126 3.227377 4.818131 3.672686 17 C 4.553223 2.408407 6.173740 2.675807 6.218432 18 H 5.299726 3.244579 6.860954 3.691283 6.911993 19 H 4.891356 2.810881 6.111529 2.920349 5.950278 20 H 4.682993 2.596414 6.649805 2.445443 6.788614 21 H 3.564196 4.599141 3.478085 5.662790 4.298958 22 H 3.125898 2.779424 3.729829 3.976671 4.088938 11 12 13 14 15 11 O 0.000000 12 O 5.155941 0.000000 13 C 5.515321 1.454740 0.000000 14 H 4.748225 2.067296 1.095941 0.000000 15 H 6.042204 2.112953 1.095789 1.806377 0.000000 16 H 6.317041 2.010379 1.094715 1.814621 1.814833 17 C 1.453277 6.321346 6.433522 5.528293 6.893243 18 H 2.004750 7.129566 7.373740 6.520294 7.820629 19 H 2.075249 6.333622 6.278337 5.360223 6.582442 20 H 2.105334 6.576129 6.573832 5.592994 7.135252 21 H 4.807158 4.116255 5.484291 5.635980 5.965040 22 H 2.469618 4.405544 5.317803 5.003643 5.741796 16 17 18 19 20 16 H 0.000000 17 C 7.226336 0.000000 18 H 8.186977 1.094588 0.000000 19 H 7.141523 1.094379 1.815036 0.000000 20 H 7.244232 1.095996 1.816000 1.802834 0.000000 21 H 6.064660 6.244240 6.459306 6.660071 6.813583 22 H 6.163692 3.817423 3.992256 4.177835 4.569368 21 22 21 H 0.000000 22 H 2.586323 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4665154 0.5476228 0.4579249 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.5123841845 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= 0.000040 0.000116 -0.000058 Rot= 1.000000 0.000021 -0.000042 0.000004 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.222974771602 A.U. after 11 cycles NFock= 10 Conv=0.59D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.60D-02 Max=1.64D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.24D-03 Max=2.97D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.08D-04 Max=3.47D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.17D-05 Max=8.56D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.74D-05 Max=1.68D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.19D-06 Max=2.53D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.25D-07 Max=6.23D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 41 RMS=1.15D-07 Max=1.48D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 6 RMS=1.85D-08 Max=1.43D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.86D-09 Max=1.55D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000129489 -0.000150770 0.000054396 2 6 0.000048112 0.000024007 0.000026065 3 6 0.000077702 -0.000263037 0.000141936 4 6 0.000085595 -0.000219136 0.000069985 5 1 0.000014439 0.000014921 -0.000001942 6 1 0.000004296 -0.000030130 0.000025029 7 6 0.000231759 -0.000097172 -0.000027644 8 6 -0.000282863 0.000053788 0.000083079 9 8 0.000610640 -0.000002342 -0.000259767 10 8 -0.001086478 0.000176463 0.000060453 11 8 0.000197521 0.000041762 -0.000002681 12 8 0.000038871 0.000041754 0.000050514 13 6 -0.000427847 0.000057700 0.000092081 14 1 -0.000055496 -0.000013702 0.000035177 15 1 -0.000060103 0.000023903 -0.000012307 16 1 -0.000020882 0.000015135 -0.000001573 17 6 0.000363721 0.000270066 -0.000252672 18 1 0.000014541 0.000032711 -0.000020025 19 1 0.000052587 0.000012158 -0.000031851 20 1 0.000032508 0.000040801 -0.000028941 21 1 0.000020958 -0.000014250 0.000003330 22 1 0.000010927 -0.000014629 -0.000002643 ------------------------------------------------------------------- Cartesian Forces: Max 0.001086478 RMS 0.000196296 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt113 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 41 Maximum DWI gradient std dev = 0.010464201 at pt 71 Point Number: 113 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17347 NET REACTION COORDINATE UP TO THIS POINT = 19.60059 # OF POINTS ALONG THE PATH = 113 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.850265 2.266140 -0.156985 2 6 0 -2.027230 1.715451 0.157118 3 6 0 0.588064 0.352699 -0.715128 4 6 0 0.417926 1.522265 -0.087886 5 1 0 -2.974972 2.257045 0.123896 6 1 0 -0.187175 -0.084968 -1.364606 7 6 0 1.764900 -0.520714 -0.555256 8 6 0 -2.139870 0.306426 0.619065 9 8 0 1.868776 -1.676674 -0.897465 10 8 0 -2.106867 -0.126807 1.744276 11 8 0 2.790398 0.136978 0.093233 12 8 0 -2.294695 -0.505804 -0.483685 13 6 0 -2.316152 -1.941932 -0.252956 14 1 0 -1.280635 -2.297675 -0.299208 15 1 0 -2.770163 -2.179114 0.715758 16 1 0 -2.914762 -2.320304 -1.087777 17 6 0 3.965993 -0.655045 0.413506 18 1 0 4.726617 0.106664 0.611951 19 1 0 3.744083 -1.254664 1.301689 20 1 0 4.239250 -1.297616 -0.431269 21 1 0 -0.768466 3.315209 -0.460667 22 1 0 1.201759 1.971768 0.535841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336849 0.000000 3 C 2.457960 3.075332 0.000000 4 C 1.471881 2.464982 1.338007 0.000000 5 H 2.143212 1.092081 4.126223 3.478003 0.000000 6 H 2.725023 2.990477 1.101984 2.139943 3.933506 7 C 3.842429 4.459614 1.474230 2.491292 5.535664 8 C 2.470995 1.487089 3.037077 2.918966 2.178876 9 O 4.846368 5.272336 2.406622 3.604663 6.322912 10 O 3.304549 2.432967 3.679843 3.528574 3.010314 11 O 4.224969 5.070030 2.355899 2.753261 6.142891 12 O 3.142735 2.327260 3.016768 3.409989 2.909513 13 C 4.457118 3.691623 3.730067 4.416229 4.267020 14 H 4.586268 4.107410 3.269481 4.185893 4.878039 15 H 4.920161 4.003957 4.442432 4.950754 4.480151 16 H 5.115075 4.315645 4.421945 5.183813 4.735388 17 C 5.661724 6.450093 3.701320 4.192953 7.532671 18 H 6.029611 6.957695 4.353079 4.588956 8.011043 19 H 5.969240 6.590878 4.075736 4.550338 7.672352 20 H 6.219224 6.978076 4.016874 4.761529 8.061564 21 H 1.095198 2.127292 3.268239 2.182004 2.515968 22 H 2.185741 3.261212 2.136101 1.097945 4.206681 6 7 8 9 10 6 H 0.000000 7 C 2.157665 0.000000 8 C 2.810900 4.160579 0.000000 9 O 2.641720 1.210017 4.722478 0.000000 10 O 3.654055 4.520353 1.206184 5.018628 0.000000 11 O 3.322724 1.380124 4.961125 2.262787 5.174817 12 O 2.322663 4.060253 1.378313 4.344726 2.267759 13 C 3.035888 4.332000 2.417976 4.242567 2.706920 14 H 2.688270 3.535312 2.891860 3.265324 3.093728 15 H 3.922396 4.993252 2.566034 4.937073 2.389514 16 H 3.537385 5.041958 3.226992 4.830395 3.672145 17 C 4.553621 2.408600 6.184516 2.675946 6.239360 18 H 5.299892 3.244649 6.869396 3.691326 6.930597 19 H 4.892045 2.811422 6.125674 2.920812 5.975078 20 H 4.683467 2.596412 6.661030 2.445438 6.810065 21 H 3.565979 4.597955 3.478412 5.662573 4.301229 22 H 3.125859 2.778504 3.734538 3.976230 4.100164 11 12 13 14 15 11 O 0.000000 12 O 5.157923 0.000000 13 C 5.524361 1.454702 0.000000 14 H 4.759712 2.067160 1.095895 0.000000 15 H 6.055714 2.112984 1.095806 1.806352 0.000000 16 H 6.323122 2.010428 1.094726 1.814587 1.814823 17 C 1.453237 6.326407 6.447138 5.543762 6.913027 18 H 2.004727 7.132626 7.385486 6.534381 7.838194 19 H 2.075223 6.341544 6.294100 5.375735 6.605552 20 H 2.105311 6.581956 6.589402 5.611300 7.157135 21 H 4.803485 4.114614 5.484159 5.638515 5.964760 22 H 2.467008 4.404882 5.321178 5.008765 5.747901 16 17 18 19 20 16 H 0.000000 17 C 7.236831 0.000000 18 H 8.195726 1.094592 0.000000 19 H 7.154394 1.094375 1.815028 0.000000 20 H 7.256499 1.095998 1.815995 1.802825 0.000000 21 H 6.062908 6.240368 6.453000 6.659785 6.808541 22 H 6.164719 3.815245 3.988612 4.178492 4.566237 21 22 21 H 0.000000 22 H 2.584502 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4684074 0.5457348 0.4566569 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.3575294061 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= 0.000039 0.000115 -0.000059 Rot= 1.000000 0.000020 -0.000042 0.000004 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.223050332385 A.U. after 11 cycles NFock= 10 Conv=0.56D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.60D-02 Max=1.64D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.24D-03 Max=2.96D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.08D-04 Max=3.45D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.15D-05 Max=8.55D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.74D-05 Max=1.68D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.17D-06 Max=2.53D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.22D-07 Max=6.27D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 41 RMS=1.14D-07 Max=1.48D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 6 RMS=1.85D-08 Max=1.42D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.85D-09 Max=1.55D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000125439 -0.000147070 0.000054782 2 6 0.000046701 0.000021254 0.000023568 3 6 0.000078237 -0.000253002 0.000139242 4 6 0.000083567 -0.000212049 0.000072069 5 1 0.000014096 0.000014174 -0.000002281 6 1 0.000004553 -0.000028921 0.000024206 7 6 0.000226042 -0.000092617 -0.000025597 8 6 -0.000275126 0.000051207 0.000079312 9 8 0.000589220 0.000001002 -0.000249241 10 8 -0.001053639 0.000175419 0.000050352 11 8 0.000196444 0.000039966 -0.000004010 12 8 0.000034933 0.000035269 0.000052049 13 6 -0.000418362 0.000054727 0.000091333 14 1 -0.000055113 -0.000012995 0.000035043 15 1 -0.000058735 0.000023641 -0.000012954 16 1 -0.000019613 0.000014437 -0.000001380 17 6 0.000353907 0.000260691 -0.000248566 18 1 0.000014139 0.000031384 -0.000019337 19 1 0.000051118 0.000011647 -0.000031736 20 1 0.000031407 0.000039967 -0.000028377 21 1 0.000020295 -0.000013911 0.000003462 22 1 0.000010492 -0.000014220 -0.000001938 ------------------------------------------------------------------- Cartesian Forces: Max 0.001053639 RMS 0.000190507 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt114 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 39 Maximum DWI gradient std dev = 0.010907096 at pt 71 Point Number: 114 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17347 NET REACTION COORDINATE UP TO THIS POINT = 19.77405 # OF POINTS ALONG THE PATH = 114 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.847948 2.263544 -0.156013 2 6 0 -2.026438 1.715882 0.157447 3 6 0 0.589432 0.348284 -0.712622 4 6 0 0.419422 1.518489 -0.086566 5 1 0 -2.972574 2.260408 0.123374 6 1 0 -0.186653 -0.091243 -1.359812 7 6 0 1.768925 -0.522175 -0.555650 8 6 0 -2.144789 0.307597 0.619838 9 8 0 1.876651 -1.676857 -0.900838 10 8 0 -2.120922 -0.124689 1.745635 11 8 0 2.792977 0.137627 0.093171 12 8 0 -2.294265 -0.505243 -0.483236 13 6 0 -2.323691 -1.941002 -0.251328 14 1 0 -1.289639 -2.301545 -0.291784 15 1 0 -2.783914 -2.175222 0.715193 16 1 0 -2.919636 -2.317432 -1.088943 17 6 0 3.972375 -0.650433 0.409030 18 1 0 4.730333 0.113832 0.607876 19 1 0 3.754720 -1.253207 1.296124 20 1 0 4.246513 -1.289745 -0.437930 21 1 0 -0.764107 3.312498 -0.459937 22 1 0 1.204095 1.968849 0.535603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336798 0.000000 3 C 2.458474 3.077356 0.000000 4 C 1.471787 2.465915 1.337994 0.000000 5 H 2.142919 1.092174 4.128316 3.478528 0.000000 6 H 2.726071 2.992087 1.101974 2.140027 3.935919 7 C 3.842910 4.463427 1.474294 2.491085 5.539463 8 C 2.471734 1.486970 3.041886 2.922404 2.178342 9 O 4.848191 5.278707 2.406980 3.605105 6.329775 10 O 3.307625 2.432894 3.689546 3.536996 3.007613 11 O 4.223499 5.071664 2.355693 2.751881 6.143996 12 O 3.140874 2.327145 3.016097 3.408362 2.911512 13 C 4.457029 3.691648 3.733619 4.418132 4.267705 14 H 4.588415 4.109063 3.275608 4.189947 4.880168 15 H 4.920326 4.003192 4.448169 4.954561 4.478913 16 H 5.113471 4.314964 4.422807 5.183469 4.735941 17 C 5.660923 6.453565 3.701330 4.192054 7.535710 18 H 6.026774 6.958693 4.352671 4.586858 8.011074 19 H 5.971666 6.598020 4.076627 4.551741 7.679670 20 H 6.217625 6.981273 4.016570 4.759859 8.064358 21 H 1.095310 2.126928 3.268406 2.181425 2.514850 22 H 2.185419 3.262413 2.135908 1.098012 4.207078 6 7 8 9 10 6 H 0.000000 7 C 2.157930 0.000000 8 C 2.812896 4.169826 0.000000 9 O 2.642357 1.209979 4.735239 0.000000 10 O 3.658731 4.537049 1.206176 5.039209 0.000000 11 O 3.322910 1.380214 4.968682 2.262755 5.190939 12 O 2.319873 4.063871 1.378341 4.352426 2.267760 13 C 3.035997 4.342256 2.418085 4.258463 2.707022 14 H 2.691226 3.548323 2.893088 3.284292 3.095288 15 H 3.923567 5.007589 2.565534 4.957901 2.388735 16 H 3.535320 5.048758 3.226623 4.842529 3.671634 17 C 4.554010 2.408786 6.195318 2.676072 6.260287 18 H 5.300056 3.244724 6.877862 3.691380 6.949178 19 H 4.892707 2.811914 6.139844 2.921176 5.999898 20 H 4.683933 2.596433 6.672265 2.445482 6.831510 21 H 3.567728 4.596752 3.478739 5.662301 4.303458 22 H 3.125820 2.777600 3.739235 3.975784 4.111304 11 12 13 14 15 11 O 0.000000 12 O 5.159996 0.000000 13 C 5.533504 1.454666 0.000000 14 H 4.771321 2.067034 1.095851 0.000000 15 H 6.069423 2.113012 1.095822 1.806327 0.000000 16 H 6.329191 2.010472 1.094737 1.814554 1.814814 17 C 1.453199 6.331509 6.460812 5.559326 6.932976 18 H 2.004703 7.135738 7.397285 6.548549 7.855901 19 H 2.075203 6.349473 6.309893 5.391291 6.628825 20 H 2.105285 6.587813 6.605038 5.629749 7.179182 21 H 4.799852 4.113037 5.484076 5.641093 5.964531 22 H 2.464481 4.404281 5.324610 5.013934 5.754111 16 17 18 19 20 16 H 0.000000 17 C 7.247250 0.000000 18 H 8.204405 1.094596 0.000000 19 H 7.167158 1.094370 1.815021 0.000000 20 H 7.268676 1.095999 1.815990 1.802814 0.000000 21 H 6.061193 6.236521 6.446748 6.659521 6.803487 22 H 6.165753 3.813140 3.985055 4.179202 4.563168 21 22 21 H 0.000000 22 H 2.582694 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4703403 0.5438521 0.4553856 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.2026759614 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= 0.000038 0.000114 -0.000059 Rot= 1.000000 0.000019 -0.000042 0.000005 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.223123690607 A.U. after 11 cycles NFock= 10 Conv=0.55D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.60D-02 Max=1.64D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.24D-03 Max=2.96D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.07D-04 Max=3.43D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.14D-05 Max=8.54D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.74D-05 Max=1.68D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.16D-06 Max=2.53D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.19D-07 Max=6.30D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 41 RMS=1.14D-07 Max=1.48D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 6 RMS=1.85D-08 Max=1.42D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.85D-09 Max=1.55D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000121405 -0.000143319 0.000055059 2 6 0.000045325 0.000018700 0.000021418 3 6 0.000078405 -0.000243307 0.000136464 4 6 0.000081489 -0.000205068 0.000073718 5 1 0.000013759 0.000013454 -0.000002556 6 1 0.000004765 -0.000027754 0.000023407 7 6 0.000220096 -0.000088329 -0.000023580 8 6 -0.000267331 0.000048704 0.000075806 9 8 0.000567862 0.000003811 -0.000238587 10 8 -0.001020962 0.000174061 0.000040740 11 8 0.000194860 0.000038245 -0.000005398 12 8 0.000031504 0.000029322 0.000053398 13 6 -0.000408240 0.000051960 0.000090207 14 1 -0.000054686 -0.000012249 0.000034844 15 1 -0.000057278 0.000023370 -0.000013650 16 1 -0.000018291 0.000013764 -0.000001190 17 6 0.000343950 0.000251597 -0.000244333 18 1 0.000013711 0.000030093 -0.000018653 19 1 0.000049644 0.000011173 -0.000031606 20 1 0.000030304 0.000039154 -0.000027785 21 1 0.000019636 -0.000013568 0.000003583 22 1 0.000010072 -0.000013812 -0.000001308 ------------------------------------------------------------------- Cartesian Forces: Max 0.001020962 RMS 0.000184723 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt115 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 37 Maximum DWI gradient std dev = 0.011393623 at pt 71 Point Number: 115 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17347 NET REACTION COORDINATE UP TO THIS POINT = 19.94752 # OF POINTS ALONG THE PATH = 115 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.845634 2.260937 -0.155006 2 6 0 -2.025645 1.716282 0.157748 3 6 0 0.590843 0.343911 -0.710090 4 6 0 0.420926 1.514724 -0.085178 5 1 0 -2.970174 2.263721 0.122781 6 1 0 -0.186058 -0.097450 -1.355032 7 6 0 1.772962 -0.523608 -0.556019 8 6 0 -2.149709 0.308757 0.620573 9 8 0 1.884472 -1.677003 -0.904165 10 8 0 -2.134962 -0.122526 1.746905 11 8 0 2.795609 0.138272 0.093087 12 8 0 -2.293865 -0.504741 -0.482757 13 6 0 -2.331270 -1.940091 -0.249676 14 1 0 -1.298726 -2.305411 -0.284166 15 1 0 -2.797826 -2.171295 0.714550 16 1 0 -2.924393 -2.314620 -1.090155 17 6 0 3.978769 -0.645843 0.404497 18 1 0 4.734057 0.120941 0.603824 19 1 0 3.765362 -1.251821 1.290433 20 1 0 4.253769 -1.281823 -0.444691 21 1 0 -0.759758 3.309778 -0.459157 22 1 0 1.206404 1.965924 0.535481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336746 0.000000 3 C 2.458978 3.079376 0.000000 4 C 1.471694 2.466850 1.337980 0.000000 5 H 2.142625 1.092267 4.130398 3.479051 0.000000 6 H 2.727103 2.993694 1.101964 2.140109 3.938319 7 C 3.843377 4.467212 1.474358 2.490882 5.543222 8 C 2.472477 1.486851 3.046724 2.925851 2.177807 9 O 4.849958 5.284984 2.407329 3.605528 6.336522 10 O 3.310668 2.432814 3.699243 3.545374 3.004918 11 O 4.222074 5.073341 2.355499 2.750549 6.145134 12 O 3.139071 2.327044 3.015531 3.406817 2.913495 13 C 4.456984 3.691675 3.737297 4.420112 4.268367 14 H 4.590589 4.110683 3.281888 4.194071 4.882245 15 H 4.920555 4.002443 4.454092 4.958495 4.477640 16 H 5.111894 4.314299 4.423699 5.183147 4.736508 17 C 5.660148 6.457051 3.701346 4.191191 7.538749 18 H 6.023982 6.959718 4.352276 4.584807 8.011123 19 H 5.974115 6.605178 4.077502 4.553168 7.686995 20 H 6.216026 6.984455 4.016276 4.758216 8.067110 21 H 1.095423 2.126564 3.268556 2.180847 2.513727 22 H 2.185100 3.263609 2.135718 1.098078 4.207470 6 7 8 9 10 6 H 0.000000 7 C 2.158192 0.000000 8 C 2.814950 4.179061 0.000000 9 O 2.642984 1.209942 4.747914 0.000000 10 O 3.663450 4.553700 1.206169 5.059685 0.000000 11 O 3.323094 1.380302 4.976292 2.262721 5.207077 12 O 2.317239 4.067530 1.378368 4.360078 2.267759 13 C 3.036292 4.352584 2.418184 4.274348 2.707104 14 H 2.694416 3.561459 2.894236 3.303338 3.096696 15 H 3.924963 5.022083 2.565063 4.978803 2.388012 16 H 3.533338 5.055508 3.226272 4.854516 3.671156 17 C 4.554390 2.408967 6.206142 2.676186 6.281212 18 H 5.300222 3.244806 6.886349 3.691446 6.967735 19 H 4.893341 2.812355 6.154038 2.921436 6.024740 20 H 4.684392 2.596477 6.683507 2.445579 6.852951 21 H 3.569444 4.595531 3.479068 5.661976 4.305648 22 H 3.125780 2.776713 3.743920 3.975334 4.122365 11 12 13 14 15 11 O 0.000000 12 O 5.162152 0.000000 13 C 5.542740 1.454632 0.000000 14 H 4.783042 2.066918 1.095809 0.000000 15 H 6.083324 2.113036 1.095838 1.806301 0.000000 16 H 6.335232 2.010512 1.094748 1.814524 1.814806 17 C 1.453162 6.336645 6.474536 5.574978 6.953085 18 H 2.004678 7.138895 7.409127 6.562788 7.873746 19 H 2.075191 6.357402 6.325708 5.406885 6.652256 20 H 2.105257 6.593695 6.620732 5.648336 7.201389 21 H 4.796255 4.111521 5.484037 5.643710 5.964351 22 H 2.462032 4.403734 5.328092 5.019144 5.760426 16 17 18 19 20 16 H 0.000000 17 C 7.257579 0.000000 18 H 8.213001 1.094600 0.000000 19 H 7.179803 1.094366 1.815015 0.000000 20 H 7.280749 1.096000 1.815986 1.802803 0.000000 21 H 6.059509 6.232694 6.440545 6.659277 6.798417 22 H 6.166784 3.811102 3.981579 4.179965 4.560157 21 22 21 H 0.000000 22 H 2.580899 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4723149 0.5419756 0.4541116 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.0479383716 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= 0.000037 0.000113 -0.000060 Rot= 1.000000 0.000019 -0.000042 0.000005 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.223194843703 A.U. after 11 cycles NFock= 10 Conv=0.52D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.60D-02 Max=1.64D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.24D-03 Max=2.95D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.07D-04 Max=3.42D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.13D-05 Max=8.54D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.73D-05 Max=1.68D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.15D-06 Max=2.52D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.16D-07 Max=6.33D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 41 RMS=1.14D-07 Max=1.47D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 6 RMS=1.85D-08 Max=1.42D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.85D-09 Max=1.56D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000117387 -0.000139519 0.000055241 2 6 0.000043977 0.000016336 0.000019585 3 6 0.000078243 -0.000233910 0.000133584 4 6 0.000079360 -0.000198185 0.000074972 5 1 0.000013428 0.000012761 -0.000002773 6 1 0.000004937 -0.000026623 0.000022627 7 6 0.000213941 -0.000084283 -0.000021602 8 6 -0.000259485 0.000046267 0.000072550 9 8 0.000546563 0.000006117 -0.000227813 10 8 -0.000988457 0.000172407 0.000031587 11 8 0.000192814 0.000036596 -0.000006852 12 8 0.000028555 0.000023879 0.000054575 13 6 -0.000397521 0.000049375 0.000088739 14 1 -0.000054220 -0.000011466 0.000034588 15 1 -0.000055734 0.000023091 -0.000014391 16 1 -0.000016919 0.000013112 -0.000000997 17 6 0.000333860 0.000242753 -0.000239971 18 1 0.000013260 0.000028833 -0.000017971 19 1 0.000048165 0.000010732 -0.000031460 20 1 0.000029201 0.000038355 -0.000027163 21 1 0.000018980 -0.000013222 0.000003693 22 1 0.000009667 -0.000013405 -0.000000746 ------------------------------------------------------------------- Cartesian Forces: Max 0.000988457 RMS 0.000178941 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt116 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 39 Maximum DWI gradient std dev = 0.011930723 at pt 71 Point Number: 116 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17347 NET REACTION COORDINATE UP TO THIS POINT = 20.12099 # OF POINTS ALONG THE PATH = 116 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.843323 2.258320 -0.153964 2 6 0 -2.024852 1.716651 0.158026 3 6 0 0.592292 0.339575 -0.707534 4 6 0 0.422437 1.510970 -0.083725 5 1 0 -2.967770 2.266985 0.122123 6 1 0 -0.185398 -0.103595 -1.350264 7 6 0 1.777007 -0.525017 -0.556364 8 6 0 -2.154630 0.309906 0.621273 9 8 0 1.892236 -1.677120 -0.907441 10 8 0 -2.148989 -0.120319 1.748085 11 8 0 2.798292 0.138913 0.092979 12 8 0 -2.293488 -0.504297 -0.482249 13 6 0 -2.338882 -1.939194 -0.248005 14 1 0 -1.307889 -2.309269 -0.276355 15 1 0 -2.811897 -2.167333 0.713818 16 1 0 -2.929016 -2.311867 -1.091422 17 6 0 3.985173 -0.641272 0.399903 18 1 0 4.737787 0.127996 0.599796 19 1 0 3.776007 -1.250504 1.284613 20 1 0 4.261020 -1.273845 -0.451552 21 1 0 -0.755419 3.307050 -0.458327 22 1 0 1.208687 1.962992 0.535471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336695 0.000000 3 C 2.459475 3.081392 0.000000 4 C 1.471602 2.467786 1.337967 0.000000 5 H 2.142329 1.092360 4.132467 3.479574 0.000000 6 H 2.728121 2.995301 1.101954 2.140188 3.940707 7 C 3.843829 4.470969 1.474422 2.490682 5.546939 8 C 2.473224 1.486732 3.051588 2.929309 2.177270 9 O 4.851670 5.291170 2.407670 3.605931 6.343156 10 O 3.313681 2.432727 3.708935 3.553712 3.002228 11 O 4.220690 5.075057 2.355317 2.749264 6.146300 12 O 3.137325 2.326957 3.015063 3.405345 2.915463 13 C 4.456980 3.691704 3.741088 4.422161 4.269009 14 H 4.592784 4.112268 3.288309 4.198257 4.884269 15 H 4.920847 4.001709 4.460194 4.962550 4.476334 16 H 5.110338 4.313652 4.424604 5.182834 4.737096 17 C 5.659397 6.460550 3.701367 4.190362 7.541786 18 H 6.021231 6.960766 4.351896 4.582801 8.011183 19 H 5.976584 6.612350 4.078362 4.554616 7.694325 20 H 6.214424 6.987620 4.015995 4.756597 8.069819 21 H 1.095535 2.126199 3.268691 2.180269 2.512600 22 H 2.184785 3.264801 2.135530 1.098143 4.207857 6 7 8 9 10 6 H 0.000000 7 C 2.158450 0.000000 8 C 2.817059 4.188281 0.000000 9 O 2.643603 1.209906 4.760501 0.000000 10 O 3.668207 4.570308 1.206164 5.080055 0.000000 11 O 3.323276 1.380388 4.983951 2.262687 5.223233 12 O 2.314748 4.071223 1.378393 4.367676 2.267754 13 C 3.036757 4.362972 2.418273 4.290210 2.707166 14 H 2.697826 3.574709 2.895303 3.322452 3.097953 15 H 3.926570 5.036725 2.564620 4.999766 2.387346 16 H 3.531417 5.062190 3.225940 4.866336 3.670712 17 C 4.554760 2.409141 6.216987 2.676288 6.302138 18 H 5.300388 3.244895 6.894851 3.691526 6.986266 19 H 4.893946 2.812744 6.168254 2.921591 6.049604 20 H 4.684848 2.596546 6.694759 2.445732 6.874391 21 H 3.571131 4.594294 3.479397 5.661601 4.307802 22 H 3.125740 2.775839 3.748594 3.974877 4.133353 11 12 13 14 15 11 O 0.000000 12 O 5.164381 0.000000 13 C 5.552058 1.454599 0.000000 14 H 4.794864 2.066814 1.095767 0.000000 15 H 6.097411 2.113057 1.095853 1.806275 0.000000 16 H 6.341229 2.010546 1.094758 1.814495 1.814800 17 C 1.453127 6.341809 6.488302 5.590711 6.973347 18 H 2.004650 7.142089 7.421003 6.577088 7.891720 19 H 2.075186 6.365327 6.341536 5.422508 6.675841 20 H 2.105225 6.599600 6.636477 5.667058 7.223750 21 H 4.792692 4.110061 5.484038 5.646359 5.964218 22 H 2.459656 4.403238 5.331617 5.024383 5.766844 16 17 18 19 20 16 H 0.000000 17 C 7.267802 0.000000 18 H 8.221497 1.094603 0.000000 19 H 7.192313 1.094361 1.815009 0.000000 20 H 7.292705 1.096000 1.815983 1.802790 0.000000 21 H 6.057851 6.228886 6.434386 6.659051 6.793328 22 H 6.167803 3.809126 3.978177 4.180778 4.557199 21 22 21 H 0.000000 22 H 2.579116 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4743318 0.5401062 0.4528358 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.8934252440 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= 0.000036 0.000112 -0.000060 Rot= 1.000000 0.000018 -0.000042 0.000005 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.223263788501 A.U. after 11 cycles NFock= 10 Conv=0.53D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.60D-02 Max=1.64D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.24D-03 Max=2.94D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.06D-04 Max=3.40D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.11D-05 Max=8.53D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.73D-05 Max=1.68D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.13D-06 Max=2.52D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=6.14D-07 Max=6.37D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 41 RMS=1.14D-07 Max=1.47D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 6 RMS=1.85D-08 Max=1.41D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.85D-09 Max=1.56D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000113378 -0.000135668 0.000055327 2 6 0.000042655 0.000014152 0.000018045 3 6 0.000077778 -0.000224776 0.000130600 4 6 0.000077180 -0.000191396 0.000075869 5 1 0.000013101 0.000012091 -0.000002937 6 1 0.000005075 -0.000025522 0.000021858 7 6 0.000207597 -0.000080452 -0.000019669 8 6 -0.000251597 0.000043891 0.000069526 9 8 0.000525324 0.000007952 -0.000216933 10 8 -0.000956129 0.000170468 0.000022874 11 8 0.000190345 0.000035023 -0.000008382 12 8 0.000026061 0.000018911 0.000055586 13 6 -0.000386247 0.000046946 0.000086969 14 1 -0.000053723 -0.000010648 0.000034274 15 1 -0.000054105 0.000022804 -0.000015179 16 1 -0.000015501 0.000012480 -0.000000793 17 6 0.000323640 0.000234126 -0.000235481 18 1 0.000012789 0.000027597 -0.000017293 19 1 0.000046679 0.000010322 -0.000031298 20 1 0.000028096 0.000037570 -0.000026511 21 1 0.000018329 -0.000012871 0.000003793 22 1 0.000009273 -0.000013000 -0.000000244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000956129 RMS 0.000173162 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt117 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 39 Maximum DWI gradient std dev = 0.012523956 at pt 71 Point Number: 117 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17347 NET REACTION COORDINATE UP TO THIS POINT = 20.29446 # OF POINTS ALONG THE PATH = 117 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.841015 2.255694 -0.152887 2 6 0 -2.024057 1.716991 0.158284 3 6 0 0.593777 0.335274 -0.704954 4 6 0 0.423954 1.507226 -0.082210 5 1 0 -2.965362 2.270203 0.121410 6 1 0 -0.184674 -0.109680 -1.345508 7 6 0 1.781059 -0.526405 -0.556683 8 6 0 -2.159552 0.311045 0.621938 9 8 0 1.899942 -1.677210 -0.910662 10 8 0 -2.163008 -0.118069 1.749179 11 8 0 2.801022 0.139551 0.092844 12 8 0 -2.293130 -0.503907 -0.481712 13 6 0 -2.346517 -1.938310 -0.246321 14 1 0 -1.317121 -2.313110 -0.268348 15 1 0 -2.826121 -2.163334 0.712987 16 1 0 -2.933489 -2.309173 -1.092750 17 6 0 3.991585 -0.636716 0.395249 18 1 0 4.741518 0.135000 0.595793 19 1 0 3.786653 -1.249255 1.278660 20 1 0 4.268266 -1.265804 -0.458514 21 1 0 -0.751089 3.304314 -0.457447 22 1 0 1.210947 1.960053 0.535566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336644 0.000000 3 C 2.459964 3.083405 0.000000 4 C 1.471511 2.468724 1.337955 0.000000 5 H 2.142032 1.092454 4.134525 3.480094 0.000000 6 H 2.729125 2.996907 1.101944 2.140265 3.943084 7 C 3.844268 4.474697 1.474486 2.490485 5.550615 8 C 2.473975 1.486613 3.056477 2.932776 2.176731 9 O 4.853329 5.297266 2.408002 3.606315 6.349679 10 O 3.316666 2.432632 3.718622 3.562013 2.999541 11 O 4.219346 5.076809 2.355147 2.748023 6.147493 12 O 3.135629 2.326883 3.014680 3.403940 2.917420 13 C 4.457011 3.691736 3.744978 4.424270 4.269634 14 H 4.594995 4.113817 3.294859 4.202494 4.886242 15 H 4.921199 4.000991 4.466464 4.966723 4.474997 16 H 5.108797 4.313022 4.425505 5.182520 4.737709 17 C 5.658667 6.464058 3.701392 4.189564 7.544818 18 H 6.018517 6.961833 4.351529 4.580836 8.011250 19 H 5.979072 6.619533 4.079204 4.556084 7.701656 20 H 6.212818 6.990768 4.015725 4.755001 8.072486 21 H 1.095648 2.125833 3.268811 2.179690 2.511467 22 H 2.184472 3.265988 2.135344 1.098207 4.208239 6 7 8 9 10 6 H 0.000000 7 C 2.158705 0.000000 8 C 2.819219 4.197485 0.000000 9 O 2.644214 1.209871 4.772999 0.000000 10 O 3.673005 4.586873 1.206161 5.100318 0.000000 11 O 3.323455 1.380474 4.991657 2.262651 5.239408 12 O 2.312390 4.074941 1.378417 4.375214 2.267747 13 C 3.037378 4.373407 2.418353 4.306036 2.707208 14 H 2.701446 3.588060 2.896289 3.341622 3.099056 15 H 3.928376 5.051505 2.564207 5.020780 2.386739 16 H 3.529538 5.068786 3.225629 4.877970 3.670305 17 C 4.555122 2.409309 6.227851 2.676378 6.323064 18 H 5.300556 3.244993 6.903365 3.691621 7.004772 19 H 4.894520 2.813078 6.182489 2.921635 6.074490 20 H 4.685302 2.596642 6.706017 2.445945 6.895831 21 H 3.572790 4.593040 3.479726 5.661179 4.309921 22 H 3.125699 2.774979 3.753259 3.974415 4.144275 11 12 13 14 15 11 O 0.000000 12 O 5.166676 0.000000 13 C 5.561447 1.454569 0.000000 14 H 4.806777 2.066720 1.095726 0.000000 15 H 6.111677 2.113074 1.095868 1.806248 0.000000 16 H 6.347165 2.010575 1.094768 1.814469 1.814796 17 C 1.453093 6.346995 6.502100 5.606516 6.993757 18 H 2.004621 7.145313 7.432901 6.591441 7.909819 19 H 2.075189 6.373242 6.357369 5.438155 6.699575 20 H 2.105190 6.605524 6.652266 5.685909 7.246261 21 H 4.789158 4.108653 5.484074 5.649035 5.964130 22 H 2.457350 4.402785 5.335179 5.029645 5.773363 16 17 18 19 20 16 H 0.000000 17 C 7.277905 0.000000 18 H 8.229879 1.094607 0.000000 19 H 7.204673 1.094357 1.815004 0.000000 20 H 7.304529 1.096000 1.815980 1.802776 0.000000 21 H 6.056213 6.225091 6.428265 6.658840 6.788218 22 H 6.168797 3.807210 3.974843 4.181639 4.554289 21 22 21 H 0.000000 22 H 2.577343 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4763920 0.5382447 0.4515589 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.7392403707 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= 0.000036 0.000111 -0.000061 Rot= 1.000000 0.000017 -0.000041 0.000005 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.223330521502 A.U. after 11 cycles NFock= 10 Conv=0.54D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.60D-02 Max=1.64D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.24D-03 Max=2.94D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.06D-04 Max=3.39D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.10D-05 Max=8.52D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.73D-05 Max=1.68D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.12D-06 Max=2.52D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=6.11D-07 Max=6.40D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.14D-07 Max=1.47D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 6 RMS=1.85D-08 Max=1.41D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.84D-09 Max=1.56D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000109380 -0.000131762 0.000055332 2 6 0.000041342 0.000012118 0.000016767 3 6 0.000077033 -0.000215861 0.000127499 4 6 0.000074951 -0.000184693 0.000076435 5 1 0.000012781 0.000011446 -0.000003053 6 1 0.000005177 -0.000024449 0.000021097 7 6 0.000201097 -0.000076825 -0.000017778 8 6 -0.000243667 0.000041598 0.000066724 9 8 0.000504143 0.000009346 -0.000205962 10 8 -0.000923985 0.000168254 0.000014579 11 8 0.000187488 0.000033526 -0.000009995 12 8 0.000023991 0.000014390 0.000056437 13 6 -0.000374454 0.000044646 0.000084933 14 1 -0.000053198 -0.000009799 0.000033908 15 1 -0.000052389 0.000022511 -0.000016011 16 1 -0.000014038 0.000011866 -0.000000574 17 6 0.000313303 0.000225685 -0.000230862 18 1 0.000012299 0.000026385 -0.000016619 19 1 0.000045185 0.000009942 -0.000031119 20 1 0.000026989 0.000036793 -0.000025829 21 1 0.000017683 -0.000012515 0.000003883 22 1 0.000008891 -0.000012600 0.000000209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000923985 RMS 0.000167386 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt118 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 41 Maximum DWI gradient std dev = 0.013181091 at pt 71 Point Number: 118 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17347 NET REACTION COORDINATE UP TO THIS POINT = 20.46793 # OF POINTS ALONG THE PATH = 118 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.838709 2.253059 -0.151774 2 6 0 -2.023261 1.717304 0.158527 3 6 0 0.595296 0.331005 -0.702350 4 6 0 0.425476 1.503490 -0.080634 5 1 0 -2.962948 2.273377 0.120649 6 1 0 -0.183893 -0.115709 -1.340762 7 6 0 1.785113 -0.527773 -0.556977 8 6 0 -2.164473 0.312175 0.622571 9 8 0 1.907587 -1.677279 -0.913821 10 8 0 -2.177019 -0.115777 1.750187 11 8 0 2.803797 0.140188 0.092679 12 8 0 -2.292786 -0.503569 -0.481147 13 6 0 -2.354168 -1.937437 -0.244626 14 1 0 -1.326416 -2.316930 -0.260142 15 1 0 -2.840496 -2.159299 0.712045 16 1 0 -2.937795 -2.306540 -1.094145 17 6 0 3.998003 -0.632173 0.390531 18 1 0 4.745250 0.141958 0.591815 19 1 0 3.797299 -1.248073 1.272571 20 1 0 4.275506 -1.257696 -0.465581 21 1 0 -0.746767 3.301569 -0.456514 22 1 0 1.213185 1.957105 0.535764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336594 0.000000 3 C 2.460446 3.085413 0.000000 4 C 1.471421 2.469662 1.337942 0.000000 5 H 2.141732 1.092549 4.136573 3.480612 0.000000 6 H 2.730117 2.998513 1.101934 2.140341 3.945453 7 C 3.844692 4.478396 1.474550 2.490290 5.554251 8 C 2.474731 1.486495 3.061388 2.936251 2.176190 9 O 4.854938 5.303272 2.408326 3.606681 6.356094 10 O 3.319626 2.432532 3.728308 3.570282 2.996855 11 O 4.218037 5.078595 2.354986 2.746823 6.148710 12 O 3.133979 2.326823 3.014376 3.402594 2.919368 13 C 4.457073 3.691770 3.748957 4.426432 4.270245 14 H 4.597217 4.115327 3.301528 4.206775 4.888165 15 H 4.921610 4.000289 4.472896 4.971010 4.473630 16 H 5.107266 4.312410 4.426384 5.182193 4.738354 17 C 5.657955 6.467573 3.701422 4.188795 7.547841 18 H 6.015835 6.962916 4.351175 4.578908 8.011321 19 H 5.981576 6.626725 4.080028 4.557570 7.708987 20 H 6.211206 6.993898 4.015468 4.753426 8.075108 21 H 1.095761 2.125467 3.268917 2.179112 2.510329 22 H 2.184163 3.267170 2.135161 1.098270 4.208615 6 7 8 9 10 6 H 0.000000 7 C 2.158958 0.000000 8 C 2.821429 4.206671 0.000000 9 O 2.644819 1.209836 4.785406 0.000000 10 O 3.677841 4.603394 1.206158 5.120473 0.000000 11 O 3.323631 1.380558 4.999408 2.262614 5.255605 12 O 2.310153 4.078676 1.378440 4.382686 2.267738 13 C 3.038142 4.383876 2.418423 4.321813 2.707231 14 H 2.705268 3.601501 2.897191 3.360838 3.100003 15 H 3.930372 5.066415 2.563825 5.041833 2.386194 16 H 3.527682 5.075276 3.225339 4.889398 3.669938 17 C 4.555476 2.409472 6.238730 2.676457 6.343992 18 H 5.300726 3.245099 6.911888 3.691733 7.023251 19 H 4.895063 2.813355 6.196741 2.921565 6.099401 20 H 4.685757 2.596767 6.717284 2.446223 6.917275 21 H 3.574425 4.591772 3.480057 5.660712 4.312007 22 H 3.125657 2.774131 3.757913 3.973945 4.155136 11 12 13 14 15 11 O 0.000000 12 O 5.169029 0.000000 13 C 5.570898 1.454540 0.000000 14 H 4.818773 2.066637 1.095687 0.000000 15 H 6.126116 2.113087 1.095882 1.806221 0.000000 16 H 6.353023 2.010599 1.094779 1.814445 1.814792 17 C 1.453061 6.352196 6.515921 5.622386 7.014311 18 H 2.004589 7.148559 7.444814 6.605838 7.928038 19 H 2.075201 6.381140 6.373199 5.453817 6.723455 20 H 2.105151 6.611461 6.668092 5.704885 7.268919 21 H 4.785651 4.107293 5.484143 5.651733 5.964086 22 H 2.455109 4.402370 5.338771 5.034920 5.779982 16 17 18 19 20 16 H 0.000000 17 C 7.287871 0.000000 18 H 8.238130 1.094611 0.000000 19 H 7.216868 1.094353 1.815000 0.000000 20 H 7.316207 1.095999 1.815978 1.802761 0.000000 21 H 6.054590 6.221307 6.422179 6.658642 6.783083 22 H 6.169757 3.805347 3.971572 4.182546 4.551423 21 22 21 H 0.000000 22 H 2.575580 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4784960 0.5363919 0.4502814 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.5854832520 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= 0.000036 0.000111 -0.000062 Rot= 1.000000 0.000016 -0.000041 0.000005 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.223395039177 A.U. after 11 cycles NFock= 10 Conv=0.53D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.60D-02 Max=1.64D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.24D-03 Max=2.93D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.05D-04 Max=3.37D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.09D-05 Max=8.51D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.73D-05 Max=1.68D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.11D-06 Max=2.52D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=6.08D-07 Max=6.43D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.14D-07 Max=1.47D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 6 RMS=1.85D-08 Max=1.41D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.84D-09 Max=1.56D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000105396 -0.000127813 0.000055252 2 6 0.000040055 0.000010283 0.000015724 3 6 0.000076059 -0.000207160 0.000124280 4 6 0.000072671 -0.000178059 0.000076713 5 1 0.000012457 0.000010821 -0.000003123 6 1 0.000005253 -0.000023398 0.000020344 7 6 0.000194420 -0.000073348 -0.000015939 8 6 -0.000235731 0.000039303 0.000064123 9 8 0.000483026 0.000010319 -0.000194914 10 8 -0.000892019 0.000165788 0.000006672 11 8 0.000184284 0.000032101 -0.000011695 12 8 0.000022333 0.000010287 0.000057151 13 6 -0.000362185 0.000042461 0.000082666 14 1 -0.000052658 -0.000008914 0.000033489 15 1 -0.000050590 0.000022208 -0.000016888 16 1 -0.000012534 0.000011271 -0.000000332 17 6 0.000302852 0.000217407 -0.000226115 18 1 0.000011794 0.000025190 -0.000015948 19 1 0.000043682 0.000009591 -0.000030923 20 1 0.000025880 0.000036022 -0.000025117 21 1 0.000017039 -0.000012157 0.000003965 22 1 0.000008515 -0.000012202 0.000000615 ------------------------------------------------------------------- Cartesian Forces: Max 0.000892019 RMS 0.000161612 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt119 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 44 Maximum DWI gradient std dev = 0.013918563 at pt 95 Point Number: 119 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17347 NET REACTION COORDINATE UP TO THIS POINT = 20.64140 # OF POINTS ALONG THE PATH = 119 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.836406 2.250415 -0.150623 2 6 0 -2.022464 1.717591 0.158757 3 6 0 0.596844 0.326768 -0.699723 4 6 0 0.427005 1.499761 -0.078999 5 1 0 -2.960528 2.276512 0.119846 6 1 0 -0.183056 -0.121683 -1.336027 7 6 0 1.789169 -0.529123 -0.557244 8 6 0 -2.169395 0.313297 0.623173 9 8 0 1.915168 -1.677332 -0.916915 10 8 0 -2.191028 -0.113445 1.751109 11 8 0 2.806616 0.140824 0.092480 12 8 0 -2.292451 -0.503280 -0.480555 13 6 0 -2.361826 -1.936572 -0.242925 14 1 0 -1.335767 -2.320721 -0.251733 15 1 0 -2.855019 -2.155228 0.710982 16 1 0 -2.941915 -2.303967 -1.095615 17 6 0 4.004427 -0.627641 0.385748 18 1 0 4.748978 0.148872 0.587865 19 1 0 3.807944 -1.246956 1.266341 20 1 0 4.282742 -1.249515 -0.472753 21 1 0 -0.742454 3.298818 -0.455527 22 1 0 1.215402 1.954148 0.536060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336544 0.000000 3 C 2.460922 3.087418 0.000000 4 C 1.471332 2.470602 1.337930 0.000000 5 H 2.141432 1.092644 4.138610 3.481129 0.000000 6 H 2.731098 3.000121 1.101923 2.140414 3.947816 7 C 3.845103 4.482067 1.474615 2.490097 5.557846 8 C 2.475490 1.486376 3.066320 2.939734 2.175648 9 O 4.856496 5.309191 2.408644 3.607028 6.362402 10 O 3.322563 2.432425 3.737993 3.578522 2.994169 11 O 4.216762 5.080413 2.354836 2.745663 6.149948 12 O 3.132373 2.326774 3.014140 3.401302 2.921309 13 C 4.457162 3.691805 3.753013 4.428638 4.270845 14 H 4.599443 4.116797 3.308305 4.211091 4.890038 15 H 4.922078 3.999603 4.479481 4.975408 4.472235 16 H 5.105740 4.311817 4.427224 5.181841 4.739037 17 C 5.657258 6.471093 3.701454 4.188052 7.550855 18 H 6.013183 6.964010 4.350833 4.577015 8.011391 19 H 5.984094 6.633923 4.080830 4.559072 7.716313 20 H 6.209586 6.997009 4.015224 4.751870 8.077685 21 H 1.095875 2.125100 3.269011 2.178534 2.509187 22 H 2.183855 3.268347 2.134979 1.098333 4.208984 6 7 8 9 10 6 H 0.000000 7 C 2.159208 0.000000 8 C 2.823688 4.215837 0.000000 9 O 2.645419 1.209802 4.797721 0.000000 10 O 3.682719 4.619875 1.206157 5.140519 0.000000 11 O 3.323805 1.380641 5.007201 2.262576 5.271825 12 O 2.308028 4.082421 1.378461 4.390087 2.267726 13 C 3.039035 4.394368 2.418484 4.337528 2.707237 14 H 2.709281 3.615022 2.898008 3.380088 3.100792 15 H 3.932548 5.081445 2.563475 5.062915 2.385712 16 H 3.525828 5.081640 3.225072 4.900598 3.669612 17 C 4.555822 2.409628 6.249625 2.676525 6.364924 18 H 5.300898 3.245216 6.920417 3.691864 7.041706 19 H 4.895573 2.813574 6.211009 2.921374 6.124337 20 H 4.686214 2.596923 6.728559 2.446572 6.938725 21 H 3.576036 4.590489 3.480387 5.660203 4.314064 22 H 3.125615 2.773293 3.762557 3.973468 4.165939 11 12 13 14 15 11 O 0.000000 12 O 5.171433 0.000000 13 C 5.580400 1.454513 0.000000 14 H 4.830841 2.066566 1.095649 0.000000 15 H 6.140725 2.113096 1.095895 1.806193 0.000000 16 H 6.358788 2.010616 1.094789 1.814422 1.814791 17 C 1.453030 6.357406 6.529756 5.638313 7.035005 18 H 2.004555 7.151821 7.456730 6.620268 7.946370 19 H 2.075220 6.389015 6.389015 5.469486 6.747477 20 H 2.105108 6.617407 6.683947 5.723982 7.291719 21 H 4.782168 4.105979 5.484239 5.654447 5.964083 22 H 2.452930 4.401986 5.342385 5.040197 5.786699 16 17 18 19 20 16 H 0.000000 17 C 7.297683 0.000000 18 H 8.246233 1.094614 0.000000 19 H 7.228880 1.094349 1.814996 0.000000 20 H 7.327721 1.095997 1.815977 1.802744 0.000000 21 H 6.052978 6.217532 6.416124 6.658454 6.777922 22 H 6.170672 3.803536 3.968358 4.183497 4.548597 21 22 21 H 0.000000 22 H 2.573826 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4806448 0.5345485 0.4490041 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.4322514197 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= 0.000036 0.000110 -0.000063 Rot= 1.000000 0.000015 -0.000041 0.000005 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.223457338213 A.U. after 11 cycles NFock= 10 Conv=0.52D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.60D-02 Max=1.64D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.24D-03 Max=2.92D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.05D-04 Max=3.36D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.07D-05 Max=8.50D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.72D-05 Max=1.68D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.09D-06 Max=2.51D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=6.06D-07 Max=6.46D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.13D-07 Max=1.47D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 6 RMS=1.85D-08 Max=1.41D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.84D-09 Max=1.57D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000101418 -0.000123807 0.000055099 2 6 0.000038768 0.000008581 0.000014901 3 6 0.000074855 -0.000198624 0.000120941 4 6 0.000070343 -0.000171494 0.000076723 5 1 0.000012139 0.000010217 -0.000003154 6 1 0.000005301 -0.000022368 0.000019590 7 6 0.000187620 -0.000070024 -0.000014153 8 6 -0.000227765 0.000037084 0.000061719 9 8 0.000461974 0.000010899 -0.000183799 10 8 -0.000860242 0.000163071 -0.000000862 11 8 0.000180757 0.000030754 -0.000013483 12 8 0.000021047 0.000006570 0.000057717 13 6 -0.000349472 0.000040362 0.000080198 14 1 -0.000052106 -0.000008001 0.000033018 15 1 -0.000048708 0.000021898 -0.000017809 16 1 -0.000010990 0.000010693 -0.000000060 17 6 0.000292300 0.000209263 -0.000221243 18 1 0.000011276 0.000024009 -0.000015283 19 1 0.000042171 0.000009267 -0.000030708 20 1 0.000024767 0.000035251 -0.000024373 21 1 0.000016401 -0.000011794 0.000004038 22 1 0.000008148 -0.000011808 0.000000982 ------------------------------------------------------------------- Cartesian Forces: Max 0.000860242 RMS 0.000155842 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt120 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 43 Maximum DWI gradient std dev = 0.014734066 at pt 95 Point Number: 120 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17347 NET REACTION COORDINATE UP TO THIS POINT = 20.81487 # OF POINTS ALONG THE PATH = 120 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.834105 2.247763 -0.149434 2 6 0 -2.021664 1.717853 0.158979 3 6 0 0.598421 0.322560 -0.697074 4 6 0 0.428538 1.496038 -0.077306 5 1 0 -2.958101 2.279608 0.119008 6 1 0 -0.182168 -0.127603 -1.331303 7 6 0 1.793222 -0.530459 -0.557484 8 6 0 -2.174317 0.314410 0.623746 9 8 0 1.922681 -1.677373 -0.919936 10 8 0 -2.205036 -0.111074 1.751946 11 8 0 2.809476 0.141462 0.092244 12 8 0 -2.292118 -0.503037 -0.479936 13 6 0 -2.369483 -1.935713 -0.241221 14 1 0 -1.345168 -2.324480 -0.243116 15 1 0 -2.869686 -2.151119 0.709784 16 1 0 -2.945831 -2.301456 -1.097165 17 6 0 4.010854 -0.623117 0.380898 18 1 0 4.752702 0.155743 0.583941 19 1 0 3.818584 -1.245905 1.259965 20 1 0 4.289972 -1.241258 -0.480033 21 1 0 -0.738147 3.296060 -0.454485 22 1 0 1.217599 1.951179 0.536453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336495 0.000000 3 C 2.461391 3.089419 0.000000 4 C 1.471244 2.471542 1.337918 0.000000 5 H 2.141129 1.092740 4.140637 3.481644 0.000000 6 H 2.732069 3.001732 1.101913 2.140486 3.950174 7 C 3.845500 4.485708 1.474679 2.489905 5.561402 8 C 2.476253 1.486258 3.071271 2.943224 2.175104 9 O 4.858007 5.315023 2.408955 3.607357 6.368605 10 O 3.325479 2.432313 3.747680 3.586737 2.991480 11 O 4.215519 5.082261 2.354694 2.744539 6.151206 12 O 3.130804 2.326738 3.013963 3.400056 2.923248 13 C 4.457273 3.691841 3.757134 4.430881 4.271436 14 H 4.601670 4.118226 3.315182 4.215434 4.891861 15 H 4.922602 3.998934 4.486212 4.979914 4.470813 16 H 5.104212 4.311245 4.428008 5.181452 4.739765 17 C 5.656574 6.474617 3.701490 4.187333 7.553855 18 H 6.010557 6.965113 4.350503 4.575154 8.011457 19 H 5.986622 6.641124 4.081610 4.560588 7.723632 20 H 6.207956 7.000101 4.014995 4.750332 8.080217 21 H 1.095988 2.124732 3.269093 2.177957 2.508040 22 H 2.183550 3.269518 2.134800 1.098395 4.209346 6 7 8 9 10 6 H 0.000000 7 C 2.159457 0.000000 8 C 2.825995 4.224982 0.000000 9 O 2.646015 1.209769 4.809942 0.000000 10 O 3.687640 4.636315 1.206157 5.160454 0.000000 11 O 3.323976 1.380723 5.015037 2.262537 5.288073 12 O 2.306006 4.086168 1.378482 4.397407 2.267711 13 C 3.040047 4.404869 2.418536 4.353167 2.707225 14 H 2.713482 3.628612 2.898737 3.399362 3.101421 15 H 3.934896 5.096589 2.563157 5.084014 2.385297 16 H 3.523960 5.087859 3.224830 4.911547 3.669330 17 C 4.556161 2.409780 6.260533 2.676582 6.385863 18 H 5.301074 3.245342 6.928949 3.692016 7.060137 19 H 4.896048 2.813730 6.225289 2.921059 6.149300 20 H 4.686675 2.597113 6.739841 2.446994 6.960184 21 H 3.577624 4.589193 3.480718 5.659654 4.316093 22 H 3.125571 2.772466 3.767190 3.972983 4.176690 11 12 13 14 15 11 O 0.000000 12 O 5.173880 0.000000 13 C 5.589944 1.454487 0.000000 14 H 4.842974 2.066507 1.095611 0.000000 15 H 6.155499 2.113100 1.095908 1.806164 0.000000 16 H 6.364441 2.010628 1.094799 1.814402 1.814790 17 C 1.453000 6.362618 6.543595 5.654290 7.055834 18 H 2.004519 7.155090 7.468641 6.634722 7.964813 19 H 2.075249 6.396858 6.404809 5.485154 6.771638 20 H 2.105060 6.623358 6.699824 5.743196 7.314657 21 H 4.778707 4.104706 5.484359 5.657174 5.964121 22 H 2.450811 4.401629 5.346014 5.045469 5.793513 16 17 18 19 20 16 H 0.000000 17 C 7.307322 0.000000 18 H 8.254172 1.094618 0.000000 19 H 7.240689 1.094345 1.814993 0.000000 20 H 7.339054 1.095995 1.815977 1.802726 0.000000 21 H 6.051371 6.213761 6.410097 6.658272 6.772731 22 H 6.171528 3.801772 3.965198 4.184488 4.545808 21 22 21 H 0.000000 22 H 2.572082 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4828391 0.5327154 0.4477275 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.2796397236 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= 0.000036 0.000110 -0.000065 Rot= 1.000000 0.000014 -0.000041 0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.223517415727 A.U. after 11 cycles NFock= 10 Conv=0.52D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.60D-02 Max=1.64D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.24D-03 Max=2.92D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.04D-04 Max=3.34D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.06D-05 Max=8.49D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.72D-05 Max=1.68D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.08D-06 Max=2.51D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=6.03D-07 Max=6.49D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.13D-07 Max=1.47D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 6 RMS=1.86D-08 Max=1.40D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.84D-09 Max=1.57D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000097448 -0.000119750 0.000054879 2 6 0.000037483 0.000007026 0.000014269 3 6 0.000073449 -0.000190234 0.000117485 4 6 0.000067967 -0.000164990 0.000076492 5 1 0.000011822 0.000009633 -0.000003150 6 1 0.000005324 -0.000021354 0.000018836 7 6 0.000180701 -0.000066830 -0.000012420 8 6 -0.000219792 0.000034905 0.000059483 9 8 0.000440991 0.000011112 -0.000172634 10 8 -0.000828649 0.000160117 -0.000008040 11 8 0.000176938 0.000029484 -0.000015358 12 8 0.000020112 0.000003221 0.000058155 13 6 -0.000336353 0.000038331 0.000077554 14 1 -0.000051552 -0.000007058 0.000032500 15 1 -0.000046740 0.000021581 -0.000018777 16 1 -0.000009409 0.000010133 0.000000249 17 6 0.000281657 0.000201228 -0.000216246 18 1 0.000010748 0.000022842 -0.000014624 19 1 0.000040651 0.000008968 -0.000030474 20 1 0.000023652 0.000034480 -0.000023599 21 1 0.000015765 -0.000011427 0.000004105 22 1 0.000007787 -0.000011418 0.000001314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000828649 RMS 0.000150078 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt121 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 45 Maximum DWI gradient std dev = 0.015646424 at pt 95 Point Number: 121 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17347 NET REACTION COORDINATE UP TO THIS POINT = 20.98834 # OF POINTS ALONG THE PATH = 121 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.831806 2.245103 -0.148205 2 6 0 -2.020861 1.718093 0.159195 3 6 0 0.600024 0.318380 -0.694404 4 6 0 0.430075 1.492321 -0.075556 5 1 0 -2.955666 2.282668 0.118142 6 1 0 -0.181230 -0.133471 -1.326592 7 6 0 1.797270 -0.531783 -0.557696 8 6 0 -2.179238 0.315517 0.624291 9 8 0 1.930122 -1.677406 -0.922880 10 8 0 -2.219048 -0.108665 1.752698 11 8 0 2.812377 0.142101 0.091965 12 8 0 -2.291782 -0.502838 -0.479291 13 6 0 -2.377129 -1.934860 -0.239518 14 1 0 -1.354611 -2.328198 -0.234285 15 1 0 -2.884496 -2.146972 0.708440 16 1 0 -2.949522 -2.299009 -1.098802 17 6 0 4.017283 -0.618599 0.375978 18 1 0 4.756418 0.162574 0.580046 19 1 0 3.829219 -1.244919 1.253440 20 1 0 4.297197 -1.232918 -0.487422 21 1 0 -0.733847 3.293296 -0.453384 22 1 0 1.219776 1.948197 0.536943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336446 0.000000 3 C 2.461855 3.091418 0.000000 4 C 1.471156 2.472482 1.337906 0.000000 5 H 2.140826 1.092836 4.142655 3.482156 0.000000 6 H 2.733031 3.003347 1.101902 2.140557 3.952528 7 C 3.845883 4.489321 1.474743 2.489714 5.564916 8 C 2.477019 1.486141 3.076241 2.946721 2.174560 9 O 4.859470 5.320768 2.409259 3.607668 6.374703 10 O 3.328377 2.432195 3.757372 3.594930 2.988787 11 O 4.214305 5.084139 2.354562 2.743451 6.152482 12 O 3.129270 2.326714 3.013837 3.398848 2.925186 13 C 4.457404 3.691878 3.761309 4.433153 4.272022 14 H 4.603891 4.119610 3.322150 4.219794 4.893635 15 H 4.923180 3.998282 4.493085 4.984524 4.469365 16 H 5.102677 4.310693 4.428718 5.181013 4.740544 17 C 5.655902 6.478141 3.701528 4.186637 7.556842 18 H 6.007955 6.966223 4.350185 4.573323 8.011516 19 H 5.989158 6.648327 4.082365 4.562115 7.730940 20 H 6.206317 7.003174 4.014780 4.748810 8.082703 21 H 1.096102 2.124365 3.269163 2.177379 2.506889 22 H 2.183248 3.270684 2.134622 1.098456 4.209701 6 7 8 9 10 6 H 0.000000 7 C 2.159703 0.000000 8 C 2.828351 4.234103 0.000000 9 O 2.646607 1.209737 4.822066 0.000000 10 O 3.692607 4.652716 1.206158 5.180278 0.000000 11 O 3.324144 1.380805 5.022914 2.262497 5.304353 12 O 2.304079 4.089907 1.378501 4.404640 2.267695 13 C 3.041167 4.415367 2.418579 4.368715 2.707195 14 H 2.717863 3.642260 2.899378 3.418649 3.101884 15 H 3.937409 5.111837 2.562874 5.105120 2.384951 16 H 3.522057 5.093911 3.224614 4.922222 3.669095 17 C 4.556491 2.409926 6.271452 2.676630 6.406810 18 H 5.301253 3.245480 6.937483 3.692190 7.078546 19 H 4.896487 2.813821 6.239579 2.920613 6.174291 20 H 4.687142 2.597338 6.751131 2.447496 6.981657 21 H 3.579192 4.587882 3.481049 5.659067 4.318097 22 H 3.125528 2.771648 3.771812 3.972489 4.187392 11 12 13 14 15 11 O 0.000000 12 O 5.176362 0.000000 13 C 5.599520 1.454463 0.000000 14 H 4.855163 2.066460 1.095575 0.000000 15 H 6.170435 2.113100 1.095919 1.806135 0.000000 16 H 6.369963 2.010633 1.094809 1.814383 1.814792 17 C 1.452972 6.367825 6.557429 5.670308 7.076794 18 H 2.004479 7.158359 7.480535 6.649192 7.983361 19 H 2.075287 6.404662 6.420568 5.500810 6.795932 20 H 2.105008 6.629309 6.715713 5.762521 7.337732 21 H 4.775264 4.103471 5.484499 5.659907 5.964197 22 H 2.448747 4.401289 5.349649 5.050724 5.800420 16 17 18 19 20 16 H 0.000000 17 C 7.316771 0.000000 18 H 8.261927 1.094622 0.000000 19 H 7.252274 1.094341 1.814991 0.000000 20 H 7.350189 1.095993 1.815977 1.802706 0.000000 21 H 6.049765 6.209993 6.404093 6.658094 6.767509 22 H 6.172315 3.800052 3.962088 4.185516 4.543054 21 22 21 H 0.000000 22 H 2.570347 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4850798 0.5308933 0.4464522 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.1277425728 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= 0.000037 0.000110 -0.000066 Rot= 1.000000 0.000013 -0.000040 0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.223575269511 A.U. after 11 cycles NFock= 10 Conv=0.52D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.60D-02 Max=1.64D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.24D-03 Max=2.91D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.04D-04 Max=3.33D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.05D-05 Max=8.49D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.72D-05 Max=1.68D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.07D-06 Max=2.51D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=6.01D-07 Max=6.52D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 41 RMS=1.13D-07 Max=1.47D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 6 RMS=1.86D-08 Max=1.40D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.83D-09 Max=1.58D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000093483 -0.000115638 0.000054591 2 6 0.000036199 0.000005611 0.000013810 3 6 0.000071860 -0.000181967 0.000113910 4 6 0.000065547 -0.000158540 0.000076049 5 1 0.000011505 0.000009067 -0.000003114 6 1 0.000005323 -0.000020355 0.000018080 7 6 0.000173673 -0.000063755 -0.000010740 8 6 -0.000211814 0.000032760 0.000057414 9 8 0.000420086 0.000010986 -0.000161432 10 8 -0.000797241 0.000156936 -0.000014884 11 8 0.000172856 0.000028290 -0.000017320 12 8 0.000019506 0.000000216 0.000058466 13 6 -0.000322866 0.000036348 0.000074763 14 1 -0.000051004 -0.000006087 0.000031932 15 1 -0.000044686 0.000021257 -0.000019792 16 1 -0.000007794 0.000009589 0.000000603 17 6 0.000270934 0.000193285 -0.000211131 18 1 0.000010210 0.000021683 -0.000013971 19 1 0.000039124 0.000008694 -0.000030221 20 1 0.000022534 0.000033705 -0.000022793 21 1 0.000015134 -0.000011056 0.000004162 22 1 0.000007432 -0.000011031 0.000001617 ------------------------------------------------------------------- Cartesian Forces: Max 0.000797241 RMS 0.000144321 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt122 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 47 Maximum DWI gradient std dev = 0.016671169 at pt 95 Point Number: 122 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17347 NET REACTION COORDINATE UP TO THIS POINT = 21.16181 # OF POINTS ALONG THE PATH = 122 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.829509 2.242435 -0.146934 2 6 0 -2.020057 1.718310 0.159410 3 6 0 0.601650 0.314228 -0.691714 4 6 0 0.431615 1.488607 -0.073749 5 1 0 -2.953223 2.285695 0.117255 6 1 0 -0.180246 -0.139286 -1.321896 7 6 0 1.801312 -0.533095 -0.557880 8 6 0 -2.184159 0.316618 0.624808 9 8 0 1.937488 -1.677438 -0.925738 10 8 0 -2.233068 -0.106218 1.753365 11 8 0 2.815318 0.142745 0.091639 12 8 0 -2.291438 -0.502682 -0.478621 13 6 0 -2.384754 -1.934011 -0.237820 14 1 0 -1.364090 -2.331871 -0.225233 15 1 0 -2.899447 -2.142788 0.706938 16 1 0 -2.952967 -2.296629 -1.100533 17 6 0 4.023713 -0.614086 0.370985 18 1 0 4.760125 0.169365 0.576179 19 1 0 3.839845 -1.243997 1.246759 20 1 0 4.304417 -1.224493 -0.494925 21 1 0 -0.729553 3.290527 -0.452223 22 1 0 1.221934 1.945199 0.537528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336398 0.000000 3 C 2.462313 3.093414 0.000000 4 C 1.471070 2.473423 1.337894 0.000000 5 H 2.140521 1.092933 4.144664 3.482666 0.000000 6 H 2.733985 3.004968 1.101892 2.140626 3.954881 7 C 3.846253 4.492904 1.474807 2.489524 5.568391 8 C 2.477789 1.486024 3.081229 2.950223 2.174013 9 O 4.860886 5.326426 2.409557 3.607961 6.380698 10 O 3.331260 2.432071 3.767070 3.603103 2.986089 11 O 4.213120 5.086044 2.354437 2.742396 6.153775 12 O 3.127766 2.326701 3.013754 3.397672 2.927127 13 C 4.457550 3.691916 3.765529 4.435445 4.272605 14 H 4.606103 4.120948 3.329201 4.224164 4.895361 15 H 4.923812 3.997648 4.500093 4.989236 4.467894 16 H 5.101130 4.310164 4.429335 5.180511 4.741381 17 C 5.655238 6.481666 3.701569 4.185962 7.559811 18 H 6.005375 6.967338 4.349880 4.571521 8.011567 19 H 5.991699 6.655527 4.083093 4.563650 7.738235 20 H 6.204667 7.006227 4.014582 4.747305 8.085142 21 H 1.096216 2.123997 3.269222 2.176802 2.505734 22 H 2.182947 3.271843 2.134445 1.098517 4.210048 6 7 8 9 10 6 H 0.000000 7 C 2.159949 0.000000 8 C 2.830754 4.243199 0.000000 9 O 2.647197 1.209705 4.834090 0.000000 10 O 3.697621 4.669079 1.206161 5.199987 0.000000 11 O 3.324308 1.380885 5.030832 2.262456 5.320669 12 O 2.302238 4.093630 1.378520 4.411778 2.267676 13 C 3.042386 4.425850 2.418614 4.384157 2.707149 14 H 2.722423 3.655956 2.899927 3.437936 3.102178 15 H 3.940081 5.127183 2.562627 5.126218 2.384678 16 H 3.520101 5.099773 3.224426 4.932595 3.668908 17 C 4.556814 2.410066 6.282381 2.676667 6.427769 18 H 5.301436 3.245631 6.946016 3.692387 7.096934 19 H 4.896887 2.813844 6.253876 2.920030 6.199311 20 H 4.687618 2.597601 6.762429 2.448084 7.003147 21 H 3.580738 4.586559 3.481381 5.658445 4.320076 22 H 3.125483 2.770837 3.776422 3.971986 4.198049 11 12 13 14 15 11 O 0.000000 12 O 5.178873 0.000000 13 C 5.609118 1.454440 0.000000 14 H 4.867399 2.066426 1.095540 0.000000 15 H 6.185530 2.113095 1.095931 1.806105 0.000000 16 H 6.375337 2.010632 1.094820 1.814365 1.814795 17 C 1.452945 6.373020 6.571248 5.686359 7.097883 18 H 2.004436 7.161620 7.492402 6.663667 8.002012 19 H 2.075334 6.412419 6.436282 5.516445 6.820358 20 H 2.104950 6.635254 6.731607 5.781954 7.360937 21 H 4.771837 4.102270 5.484657 5.662643 5.964311 22 H 2.446739 4.400962 5.353283 5.055952 5.807419 16 17 18 19 20 16 H 0.000000 17 C 7.326007 0.000000 18 H 8.269479 1.094625 0.000000 19 H 7.263615 1.094338 1.814990 0.000000 20 H 7.361105 1.095989 1.815978 1.802685 0.000000 21 H 6.048156 6.206224 6.398111 6.657916 6.762255 22 H 6.173018 3.798374 3.959025 4.186578 4.540332 21 22 21 H 0.000000 22 H 2.568621 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4873675 0.5290830 0.4451788 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 412.9766550683 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= 0.000037 0.000110 -0.000068 Rot= 1.000000 0.000012 -0.000040 0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.223630898230 A.U. after 11 cycles NFock= 10 Conv=0.48D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.60D-02 Max=1.64D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.24D-03 Max=2.90D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.03D-04 Max=3.32D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.03D-05 Max=8.48D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.72D-05 Max=1.68D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.05D-06 Max=2.50D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=5.98D-07 Max=6.54D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 41 RMS=1.13D-07 Max=1.47D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 6 RMS=1.86D-08 Max=1.40D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.83D-09 Max=1.59D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000089524 -0.000111472 0.000054242 2 6 0.000034908 0.000004325 0.000013504 3 6 0.000070101 -0.000173806 0.000110229 4 6 0.000063086 -0.000152133 0.000075407 5 1 0.000011189 0.000008520 -0.000003049 6 1 0.000005299 -0.000019369 0.000017318 7 6 0.000166551 -0.000060788 -0.000009118 8 6 -0.000203837 0.000030649 0.000055494 9 8 0.000399267 0.000010543 -0.000150207 10 8 -0.000766017 0.000153539 -0.000021409 11 8 0.000168534 0.000027175 -0.000019361 12 8 0.000019199 -0.000002465 0.000058658 13 6 -0.000309046 0.000034397 0.000071846 14 1 -0.000050470 -0.000005086 0.000031316 15 1 -0.000042545 0.000020926 -0.000020857 16 1 -0.000006145 0.000009062 0.000001011 17 6 0.000260145 0.000185413 -0.000205900 18 1 0.000009667 0.000020532 -0.000013328 19 1 0.000037588 0.000008444 -0.000029948 20 1 0.000021414 0.000032924 -0.000021957 21 1 0.000014505 -0.000010681 0.000004214 22 1 0.000007083 -0.000010651 0.000001895 ------------------------------------------------------------------- Cartesian Forces: Max 0.000766017 RMS 0.000138574 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt123 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 47 Maximum DWI gradient std dev = 0.017826777 at pt 95 Point Number: 123 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17347 NET REACTION COORDINATE UP TO THIS POINT = 21.33528 # OF POINTS ALONG THE PATH = 123 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.827214 2.239761 -0.145620 2 6 0 -2.019249 1.718507 0.159627 3 6 0 0.603299 0.310103 -0.689006 4 6 0 0.433158 1.484898 -0.071885 5 1 0 -2.950771 2.288691 0.116351 6 1 0 -0.179217 -0.145046 -1.317217 7 6 0 1.805343 -0.534398 -0.558034 8 6 0 -2.189080 0.317713 0.625299 9 8 0 1.944773 -1.677474 -0.928503 10 8 0 -2.247100 -0.103735 1.753947 11 8 0 2.818296 0.143394 0.091261 12 8 0 -2.291080 -0.502565 -0.477926 13 6 0 -2.392351 -1.933164 -0.236130 14 1 0 -1.373598 -2.335492 -0.215951 15 1 0 -2.914536 -2.138566 0.705262 16 1 0 -2.956141 -2.294318 -1.102363 17 6 0 4.030142 -0.609577 0.365917 18 1 0 4.763822 0.176117 0.572341 19 1 0 3.850459 -1.243141 1.239917 20 1 0 4.311632 -1.215978 -0.502544 21 1 0 -0.725263 3.287754 -0.450998 22 1 0 1.224072 1.942185 0.538210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336350 0.000000 3 C 2.462766 3.095407 0.000000 4 C 1.470984 2.474363 1.337883 0.000000 5 H 2.140214 1.093030 4.146665 3.483173 0.000000 6 H 2.734930 3.006596 1.101881 2.140695 3.957234 7 C 3.846609 4.496457 1.474871 2.489335 5.571826 8 C 2.478562 1.485907 3.086234 2.953730 2.173466 9 O 4.862258 5.331997 2.409849 3.608236 6.386590 10 O 3.334128 2.431942 3.776779 3.611261 2.983383 11 O 4.211960 5.087976 2.354319 2.741374 6.155084 12 O 3.126289 2.326699 3.013704 3.396521 2.929073 13 C 4.457707 3.691955 3.769782 4.437750 4.273188 14 H 4.608300 4.122237 3.336327 4.228535 4.897037 15 H 4.924496 3.997033 4.507231 4.994047 4.466400 16 H 5.099565 4.309658 4.429841 5.179934 4.742285 17 C 5.654583 6.485188 3.701611 4.185306 7.562763 18 H 6.002814 6.968455 4.349586 4.569747 8.011607 19 H 5.994242 6.662722 4.083791 4.565190 7.745512 20 H 6.203005 7.009261 4.014402 4.745815 8.087536 21 H 1.096330 2.123629 3.269271 2.176226 2.504575 22 H 2.182648 3.272995 2.134270 1.098577 4.210386 6 7 8 9 10 6 H 0.000000 7 C 2.160193 0.000000 8 C 2.833207 4.252268 0.000000 9 O 2.647786 1.209673 4.846010 0.000000 10 O 3.702688 4.685405 1.206164 5.219578 0.000000 11 O 3.324469 1.380964 5.038789 2.262415 5.337025 12 O 2.300476 4.097329 1.378537 4.418810 2.267655 13 C 3.043694 4.436304 2.418641 4.399477 2.707086 14 H 2.727157 3.669690 2.900381 3.457211 3.102297 15 H 3.942906 5.142619 2.562418 5.147298 2.384481 16 H 3.518073 5.105423 3.224268 4.942639 3.668774 17 C 4.557130 2.410201 6.293320 2.676694 6.448742 18 H 5.301624 3.245794 6.954546 3.692610 7.115304 19 H 4.897248 2.813795 6.268177 2.919303 6.224363 20 H 4.688104 2.597906 6.773736 2.448763 7.024657 21 H 3.582265 4.585223 3.481712 5.657791 4.322033 22 H 3.125438 2.770034 3.781019 3.971472 4.208663 11 12 13 14 15 11 O 0.000000 12 O 5.181405 0.000000 13 C 5.618729 1.454419 0.000000 14 H 4.879675 2.066404 1.095506 0.000000 15 H 6.200782 2.113085 1.095941 1.806074 0.000000 16 H 6.380541 2.010624 1.094830 1.814350 1.814800 17 C 1.452918 6.378195 6.585040 5.702435 7.119096 18 H 2.004390 7.164867 7.504232 6.678137 8.020762 19 H 2.075391 6.420119 6.451939 5.532047 6.844910 20 H 2.104887 6.641187 6.747497 5.801490 7.384272 21 H 4.768423 4.101101 5.484828 5.665376 5.964461 22 H 2.444782 4.400640 5.356906 5.061143 5.814509 16 17 18 19 20 16 H 0.000000 17 C 7.335009 0.000000 18 H 8.276806 1.094629 0.000000 19 H 7.274686 1.094334 1.814989 0.000000 20 H 7.371779 1.095985 1.815980 1.802662 0.000000 21 H 6.046539 6.202452 6.392149 6.657735 6.756965 22 H 6.173623 3.796735 3.956007 4.187672 4.537641 21 22 21 H 0.000000 22 H 2.566904 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4897033 0.5272853 0.4439078 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 412.8264745232 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= 0.000038 0.000110 -0.000069 Rot= 1.000000 0.000011 -0.000040 0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.223684301653 A.U. after 11 cycles NFock= 10 Conv=0.49D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.60D-02 Max=1.64D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.24D-03 Max=2.89D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.03D-04 Max=3.30D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.02D-05 Max=8.47D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.71D-05 Max=1.68D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.04D-06 Max=2.50D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=5.96D-07 Max=6.57D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.12D-07 Max=1.46D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 6 RMS=1.86D-08 Max=1.40D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.83D-09 Max=1.59D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000085573 -0.000107255 0.000053834 2 6 0.000033612 0.000003171 0.000013331 3 6 0.000068193 -0.000165737 0.000106439 4 6 0.000060580 -0.000145768 0.000074593 5 1 0.000010871 0.000007988 -0.000002960 6 1 0.000005256 -0.000018393 0.000016553 7 6 0.000159353 -0.000057901 -0.000007546 8 6 -0.000195873 0.000028559 0.000053736 9 8 0.000378542 0.000009797 -0.000138976 10 8 -0.000734976 0.000149940 -0.000027647 11 8 0.000163989 0.000026132 -0.000021482 12 8 0.000019171 -0.000004843 0.000058727 13 6 -0.000294928 0.000032459 0.000068829 14 1 -0.000049961 -0.000004055 0.000030650 15 1 -0.000040311 0.000020589 -0.000021975 16 1 -0.000004465 0.000008555 0.000001482 17 6 0.000249300 0.000177597 -0.000200557 18 1 0.000009118 0.000019386 -0.000012694 19 1 0.000036046 0.000008217 -0.000029654 20 1 0.000020291 0.000032135 -0.000021090 21 1 0.000013881 -0.000010302 0.000004260 22 1 0.000006737 -0.000010271 0.000002148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000734976 RMS 0.000132841 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt124 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 15 Maximum DWI gradient std dev = 0.019137902 at pt 95 Point Number: 124 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17347 NET REACTION COORDINATE UP TO THIS POINT = 21.50874 # OF POINTS ALONG THE PATH = 124 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.824921 2.237082 -0.144260 2 6 0 -2.018440 1.718686 0.159848 3 6 0 0.604969 0.306005 -0.686279 4 6 0 0.434703 1.481191 -0.069963 5 1 0 -2.948310 2.291658 0.115438 6 1 0 -0.178145 -0.150750 -1.312558 7 6 0 1.809361 -0.535695 -0.558158 8 6 0 -2.194001 0.318803 0.625764 9 8 0 1.951973 -1.677518 -0.931167 10 8 0 -2.261149 -0.101217 1.754443 11 8 0 2.821312 0.144050 0.090825 12 8 0 -2.290700 -0.502486 -0.477207 13 6 0 -2.399907 -1.932318 -0.234450 14 1 0 -1.383128 -2.339056 -0.206430 15 1 0 -2.929763 -2.134306 0.703398 16 1 0 -2.959021 -2.292081 -1.104300 17 6 0 4.036569 -0.605069 0.360769 18 1 0 4.767507 0.182829 0.568531 19 1 0 3.861057 -1.242350 1.232909 20 1 0 4.318841 -1.207370 -0.510282 21 1 0 -0.720978 3.284978 -0.449705 22 1 0 1.226191 1.939150 0.538991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336302 0.000000 3 C 2.463215 3.097398 0.000000 4 C 1.470899 2.475304 1.337872 0.000000 5 H 2.139907 1.093127 4.148657 3.483677 0.000000 6 H 2.735869 3.008231 1.101870 2.140762 3.959588 7 C 3.846952 4.499980 1.474935 2.489146 5.575220 8 C 2.479337 1.485790 3.091255 2.957241 2.172918 9 O 4.863584 5.337480 2.410135 3.608493 6.392379 10 O 3.336985 2.431808 3.786501 3.619405 2.980668 11 O 4.210826 5.089935 2.354209 2.740383 6.156408 12 O 3.124835 2.326709 3.013680 3.395386 2.931028 13 C 4.457870 3.691994 3.774058 4.440058 4.273774 14 H 4.610476 4.123475 3.343520 4.232898 4.898663 15 H 4.925232 3.996436 4.514493 4.998954 4.464885 16 H 5.097977 4.309178 4.430216 5.179266 4.743262 17 C 5.653933 6.488708 3.701654 4.184668 7.565695 18 H 6.000273 6.969574 4.349304 4.567998 8.011634 19 H 5.996785 6.669908 4.084458 4.566733 7.752769 20 H 6.201330 7.012275 4.014240 4.744340 8.089882 21 H 1.096444 2.123260 3.269310 2.175650 2.503413 22 H 2.182351 3.274138 2.134097 1.098637 4.210714 6 7 8 9 10 6 H 0.000000 7 C 2.160435 0.000000 8 C 2.835709 4.261308 0.000000 9 O 2.648374 1.209643 4.857822 0.000000 10 O 3.707810 4.701696 1.206169 5.239048 0.000000 11 O 3.324626 1.381042 5.046788 2.262373 5.353428 12 O 2.298786 4.100994 1.378554 4.425726 2.267632 13 C 3.045082 4.446715 2.418659 4.414657 2.707006 14 H 2.732066 3.683450 2.900737 3.476460 3.102236 15 H 3.945880 5.158136 2.562247 5.168346 2.384363 16 H 3.515954 5.110834 3.224141 4.952325 3.668695 17 C 4.557438 2.410331 6.304265 2.676712 6.469733 18 H 5.301816 3.245972 6.963072 3.692861 7.133658 19 H 4.897565 2.813670 6.282480 2.918424 6.249447 20 H 4.688601 2.598255 6.785051 2.449540 7.046192 21 H 3.583771 4.583876 3.482044 5.657105 4.323970 22 H 3.125393 2.769238 3.785600 3.970947 4.219237 11 12 13 14 15 11 O 0.000000 12 O 5.183950 0.000000 13 C 5.628342 1.454399 0.000000 14 H 4.891982 2.066396 1.095472 0.000000 15 H 6.216190 2.113070 1.095950 1.806043 0.000000 16 H 6.385554 2.010608 1.094840 1.814336 1.814806 17 C 1.452893 6.383342 6.598795 5.718526 7.140429 18 H 2.004341 7.168090 7.516013 6.692592 8.039606 19 H 2.075459 6.427753 6.467524 5.547606 6.869585 20 H 2.104818 6.647103 6.763372 5.821124 7.407731 21 H 4.765020 4.099960 5.485009 5.668102 5.964647 22 H 2.442877 4.400314 5.360510 5.066285 5.821686 16 17 18 19 20 16 H 0.000000 17 C 7.343753 0.000000 18 H 8.283887 1.094632 0.000000 19 H 7.285461 1.094331 1.814989 0.000000 20 H 7.382189 1.095980 1.815982 1.802637 0.000000 21 H 6.044908 6.198676 6.386204 6.657547 6.751639 22 H 6.174117 3.795134 3.953032 4.188793 4.534980 21 22 21 H 0.000000 22 H 2.565198 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4920879 0.5255012 0.4426398 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 412.6773016016 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= 0.000040 0.000110 -0.000071 Rot= 1.000000 0.000010 -0.000040 0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.223735480871 A.U. after 11 cycles NFock= 10 Conv=0.52D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.60D-02 Max=1.63D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.24D-03 Max=2.88D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.02D-04 Max=3.29D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.01D-05 Max=8.46D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.71D-05 Max=1.68D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.02D-06 Max=2.50D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=5.94D-07 Max=6.59D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.12D-07 Max=1.46D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 6 RMS=1.86D-08 Max=1.39D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.83D-09 Max=1.60D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000081629 -0.000102984 0.000053371 2 6 0.000032304 0.000002136 0.000013276 3 6 0.000066140 -0.000157744 0.000102550 4 6 0.000058036 -0.000139436 0.000073622 5 1 0.000010552 0.000007472 -0.000002850 6 1 0.000005194 -0.000017428 0.000015781 7 6 0.000152103 -0.000055070 -0.000006015 8 6 -0.000187929 0.000026492 0.000052119 9 8 0.000357924 0.000008760 -0.000127757 10 8 -0.000704113 0.000146146 -0.000033609 11 8 0.000159235 0.000025154 -0.000023679 12 8 0.000019399 -0.000006933 0.000058687 13 6 -0.000280544 0.000030515 0.000065727 14 1 -0.000049488 -0.000002993 0.000029934 15 1 -0.000037984 0.000020245 -0.000023149 16 1 -0.000002756 0.000008067 0.000002025 17 6 0.000238411 0.000169825 -0.000195108 18 1 0.000008567 0.000018245 -0.000012073 19 1 0.000034498 0.000008011 -0.000029340 20 1 0.000019166 0.000031334 -0.000020192 21 1 0.000013261 -0.000009919 0.000004300 22 1 0.000006395 -0.000009895 0.000002382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000704113 RMS 0.000127125 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt125 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 15 Maximum DWI gradient std dev = 0.020629382 at pt 95 Point Number: 125 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17347 NET REACTION COORDINATE UP TO THIS POINT = 21.68221 # OF POINTS ALONG THE PATH = 125 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.822630 2.234397 -0.142852 2 6 0 -2.017628 1.718848 0.160078 3 6 0 0.606657 0.301934 -0.683536 4 6 0 0.436250 1.477488 -0.067982 5 1 0 -2.945839 2.294599 0.114520 6 1 0 -0.177032 -0.156395 -1.307923 7 6 0 1.813362 -0.536985 -0.558251 8 6 0 -2.198923 0.319888 0.626204 9 8 0 1.959081 -1.677577 -0.933721 10 8 0 -2.275219 -0.098665 1.754852 11 8 0 2.824365 0.144716 0.090324 12 8 0 -2.290291 -0.502444 -0.476465 13 6 0 -2.407412 -1.931473 -0.232785 14 1 0 -1.392673 -2.342555 -0.196659 15 1 0 -2.945125 -2.130008 0.701332 16 1 0 -2.961578 -2.289921 -1.106349 17 6 0 4.042991 -0.600563 0.355537 18 1 0 4.771179 0.189500 0.564748 19 1 0 3.871636 -1.241625 1.225726 20 1 0 4.326042 -1.198665 -0.518142 21 1 0 -0.716696 3.282201 -0.448341 22 1 0 1.228288 1.936094 0.539874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336255 0.000000 3 C 2.463658 3.099386 0.000000 4 C 1.470815 2.476243 1.337861 0.000000 5 H 2.139598 1.093225 4.150642 3.484179 0.000000 6 H 2.736801 3.009876 1.101859 2.140828 3.961945 7 C 3.847281 4.503472 1.474998 2.488956 5.578574 8 C 2.480115 1.485674 3.096291 2.960754 2.172369 9 O 4.864867 5.342874 2.410417 3.608733 6.398064 10 O 3.339832 2.431669 3.796239 3.627540 2.977942 11 O 4.209716 5.091920 2.354105 2.739423 6.157746 12 O 3.123400 2.326729 3.013671 3.394262 2.932994 13 C 4.458037 3.692034 3.778345 4.442362 4.274367 14 H 4.612627 4.124660 3.350774 4.237244 4.900240 15 H 4.926019 3.995860 4.521875 5.003954 4.463350 16 H 5.096359 4.308724 4.430438 5.178494 4.744322 17 C 5.653287 6.492223 3.701698 4.184046 7.568606 18 H 5.997750 6.970693 4.349035 4.566276 8.011649 19 H 5.999323 6.677083 4.085089 4.568275 7.760002 20 H 6.199644 7.015270 4.014098 4.742881 8.092182 21 H 1.096558 2.122892 3.269338 2.175074 2.502248 22 H 2.182055 3.275273 2.133925 1.098696 4.211032 6 7 8 9 10 6 H 0.000000 7 C 2.160678 0.000000 8 C 2.838262 4.270315 0.000000 9 O 2.648962 1.209612 4.869520 0.000000 10 O 3.712993 4.717952 1.206174 5.258392 0.000000 11 O 3.324778 1.381120 5.054827 2.262330 5.369883 12 O 2.297158 4.104614 1.378570 4.432515 2.267607 13 C 3.046541 4.457068 2.418668 4.429677 2.706910 14 H 2.737148 3.697227 2.900990 3.495670 3.101987 15 H 3.948998 5.173729 2.562119 5.189347 2.384331 16 H 3.513724 5.115980 3.224048 4.961618 3.668673 17 C 4.557738 2.410455 6.315218 2.676719 6.490744 18 H 5.302013 3.246165 6.971592 3.693140 7.152001 19 H 4.897838 2.813465 6.296780 2.917385 6.274565 20 H 4.689111 2.598651 6.796374 2.450422 7.067754 21 H 3.585257 4.582516 3.482376 5.656392 4.325889 22 H 3.125347 2.768449 3.790164 3.970410 4.229773 11 12 13 14 15 11 O 0.000000 12 O 5.186499 0.000000 13 C 5.637947 1.454380 0.000000 14 H 4.904312 2.066402 1.095440 0.000000 15 H 6.231750 2.113049 1.095959 1.806010 0.000000 16 H 6.390354 2.010585 1.094851 1.814324 1.814815 17 C 1.452869 6.388452 6.612499 5.734622 7.161881 18 H 2.004288 7.171282 7.527733 6.707020 8.058543 19 H 2.075538 6.435309 6.483023 5.563108 6.894378 20 H 2.104742 6.652994 6.779221 5.840850 7.431311 21 H 4.761627 4.098845 5.485197 5.670817 5.964868 22 H 2.441023 4.399979 5.364083 5.071365 5.828947 16 17 18 19 20 16 H 0.000000 17 C 7.352212 0.000000 18 H 8.290695 1.094636 0.000000 19 H 7.295911 1.094327 1.814990 0.000000 20 H 7.392309 1.095974 1.815985 1.802611 0.000000 21 H 6.043261 6.194893 6.380277 6.657350 6.746276 22 H 6.174482 3.793568 3.950100 4.189938 4.532350 21 22 21 H 0.000000 22 H 2.563501 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4945223 0.5237316 0.4413753 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 412.5292424385 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= 0.000041 0.000110 -0.000073 Rot= 1.000000 0.000008 -0.000039 0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.223784438511 A.U. after 11 cycles NFock= 10 Conv=0.52D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.60D-02 Max=1.63D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.24D-03 Max=2.88D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.02D-04 Max=3.27D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.00D-05 Max=8.45D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.71D-05 Max=1.68D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.01D-06 Max=2.49D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=5.91D-07 Max=6.62D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.12D-07 Max=1.46D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 6 RMS=1.86D-08 Max=1.39D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.83D-09 Max=1.61D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000077690 -0.000098662 0.000052853 2 6 0.000030985 0.000001218 0.000013318 3 6 0.000063968 -0.000149821 0.000098570 4 6 0.000055457 -0.000133137 0.000072508 5 1 0.000010232 0.000006972 -0.000002718 6 1 0.000005113 -0.000016471 0.000015005 7 6 0.000144787 -0.000052305 -0.000004534 8 6 -0.000180003 0.000024445 0.000050631 9 8 0.000337427 0.000007464 -0.000116566 10 8 -0.000673436 0.000142163 -0.000039302 11 8 0.000154302 0.000024251 -0.000025935 12 8 0.000019853 -0.000008752 0.000058538 13 6 -0.000265936 0.000028552 0.000062560 14 1 -0.000049062 -0.000001899 0.000029164 15 1 -0.000035555 0.000019895 -0.000024384 16 1 -0.000001018 0.000007602 0.000002653 17 6 0.000227494 0.000162085 -0.000189559 18 1 0.000008017 0.000017106 -0.000011465 19 1 0.000032946 0.000007827 -0.000029003 20 1 0.000018040 0.000030520 -0.000019265 21 1 0.000012643 -0.000009533 0.000004334 22 1 0.000006057 -0.000009520 0.000002599 ------------------------------------------------------------------- Cartesian Forces: Max 0.000673436 RMS 0.000121432 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt126 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 13 Maximum DWI gradient std dev = 0.022333524 at pt 95 Point Number: 126 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17347 NET REACTION COORDINATE UP TO THIS POINT = 21.85568 # OF POINTS ALONG THE PATH = 126 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.820341 2.231710 -0.141391 2 6 0 -2.016814 1.718993 0.160319 3 6 0 0.608361 0.297893 -0.680778 4 6 0 0.437796 1.473786 -0.065940 5 1 0 -2.943359 2.297516 0.113604 6 1 0 -0.175879 -0.161978 -1.303316 7 6 0 1.817344 -0.538271 -0.558311 8 6 0 -2.203844 0.320970 0.626618 9 8 0 1.966091 -1.677656 -0.936155 10 8 0 -2.289315 -0.096081 1.755173 11 8 0 2.827455 0.145393 0.089751 12 8 0 -2.289848 -0.502435 -0.475700 13 6 0 -2.414854 -1.930628 -0.231138 14 1 0 -1.402224 -2.345982 -0.186627 15 1 0 -2.960620 -2.125673 0.699045 16 1 0 -2.963784 -2.287843 -1.108518 17 6 0 4.049407 -0.596058 0.350217 18 1 0 4.774838 0.196129 0.560992 19 1 0 3.882193 -1.240967 1.218363 20 1 0 4.333235 -1.189862 -0.526130 21 1 0 -0.712418 3.279424 -0.446901 22 1 0 1.230364 1.933012 0.540863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336209 0.000000 3 C 2.464097 3.101373 0.000000 4 C 1.470731 2.477181 1.337850 0.000000 5 H 2.139289 1.093323 4.152620 3.484677 0.000000 6 H 2.737726 3.011532 1.101848 2.140893 3.964305 7 C 3.847597 4.506932 1.475062 2.488766 5.581886 8 C 2.480896 1.485559 3.101341 2.964268 2.171819 9 O 4.866107 5.348178 2.410693 3.608954 6.403646 10 O 3.342671 2.431524 3.805995 3.635666 2.975202 11 O 4.208630 5.093932 2.354007 2.738492 6.159098 12 O 3.121980 2.326760 3.013669 3.393139 2.934975 13 C 4.458203 3.692074 3.782633 4.444652 4.274969 14 H 4.614747 4.125787 3.358082 4.241564 4.901766 15 H 4.926856 3.995305 4.529372 5.009046 4.461798 16 H 5.094707 4.308299 4.430487 5.177602 4.745473 17 C 5.652645 6.495734 3.701742 4.183441 7.571494 18 H 5.995245 6.971813 4.348778 4.564579 8.011650 19 H 6.001853 6.684243 4.085682 4.569813 7.767207 20 H 6.197945 7.018246 4.013977 4.741439 8.094435 21 H 1.096672 2.122524 3.269355 2.174500 2.501081 22 H 2.181761 3.276397 2.133754 1.098755 4.211338 6 7 8 9 10 6 H 0.000000 7 C 2.160919 0.000000 8 C 2.840868 4.279289 0.000000 9 O 2.649551 1.209583 4.881099 0.000000 10 O 3.718240 4.734173 1.206181 5.277604 0.000000 11 O 3.324926 1.381196 5.062907 2.262286 5.386397 12 O 2.295588 4.108179 1.378585 4.439164 2.267579 13 C 3.048064 4.467349 2.418670 4.444516 2.706797 14 H 2.742405 3.711009 2.901137 3.514825 3.101544 15 H 3.952256 5.189387 2.562034 5.210286 2.384387 16 H 3.511361 5.120832 3.223990 4.970483 3.668713 17 C 4.558030 2.410573 6.326175 2.676717 6.511780 18 H 5.302215 3.246374 6.980107 3.693451 7.170335 19 H 4.898064 2.813174 6.311074 2.916177 6.299717 20 H 4.689635 2.599098 6.807705 2.451415 7.089349 21 H 3.586722 4.581147 3.482707 5.655654 4.327790 22 H 3.125300 2.767665 3.794709 3.969862 4.240272 11 12 13 14 15 11 O 0.000000 12 O 5.189046 0.000000 13 C 5.647534 1.454363 0.000000 14 H 4.916657 2.066423 1.095409 0.000000 15 H 6.247463 2.113022 1.095967 1.805976 0.000000 16 H 6.394914 2.010555 1.094862 1.814313 1.814825 17 C 1.452845 6.393516 6.626139 5.750714 7.183445 18 H 2.004231 7.174434 7.539378 6.721410 8.077569 19 H 2.075628 6.442776 6.498422 5.578540 6.919284 20 H 2.104659 6.658853 6.795032 5.860662 7.455006 21 H 4.758240 4.097752 5.485388 5.673515 5.965122 22 H 2.439218 4.399624 5.367617 5.076372 5.836291 16 17 18 19 20 16 H 0.000000 17 C 7.360359 0.000000 18 H 8.297207 1.094640 0.000000 19 H 7.306006 1.094324 1.814992 0.000000 20 H 7.402109 1.095968 1.815989 1.802583 0.000000 21 H 6.041593 6.191101 6.374365 6.657138 6.740876 22 H 6.174702 3.792037 3.947210 4.191104 4.529749 21 22 21 H 0.000000 22 H 2.561816 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4970075 0.5219774 0.4401150 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 412.3824103628 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= 0.000043 0.000110 -0.000075 Rot= 1.000000 0.000007 -0.000039 0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.223831179034 A.U. after 11 cycles NFock= 10 Conv=0.52D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.60D-02 Max=1.63D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.24D-03 Max=2.87D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.01D-04 Max=3.26D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.98D-05 Max=8.44D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.70D-05 Max=1.68D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.00D-06 Max=2.49D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=5.89D-07 Max=6.64D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.12D-07 Max=1.46D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 6 RMS=1.86D-08 Max=1.39D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.83D-09 Max=1.62D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000073757 -0.000094290 0.000052285 2 6 0.000029651 0.000000413 0.000013447 3 6 0.000061681 -0.000141959 0.000094510 4 6 0.000052845 -0.000126864 0.000071268 5 1 0.000009909 0.000006488 -0.000002572 6 1 0.000005015 -0.000015523 0.000014222 7 6 0.000137430 -0.000049587 -0.000003104 8 6 -0.000172110 0.000022411 0.000049268 9 8 0.000317068 0.000005926 -0.000105414 10 8 -0.000642940 0.000138003 -0.000044745 11 8 0.000149197 0.000023412 -0.000028245 12 8 0.000020511 -0.000010312 0.000058287 13 6 -0.000251136 0.000026555 0.000059347 14 1 -0.000048693 -0.000000771 0.000028336 15 1 -0.000033021 0.000019537 -0.000025684 16 1 0.000000747 0.000007161 0.000003376 17 6 0.000216564 0.000154366 -0.000183916 18 1 0.000007467 0.000015970 -0.000010873 19 1 0.000031393 0.000007664 -0.000028644 20 1 0.000016914 0.000029690 -0.000018309 21 1 0.000012030 -0.000009143 0.000004362 22 1 0.000005722 -0.000009148 0.000002798 ------------------------------------------------------------------- Cartesian Forces: Max 0.000642940 RMS 0.000115766 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt127 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 13 Maximum DWI gradient std dev = 0.024289821 at pt 95 Point Number: 127 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17347 NET REACTION COORDINATE UP TO THIS POINT = 22.02915 # OF POINTS ALONG THE PATH = 127 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.818055 2.229020 -0.139876 2 6 0 -2.015998 1.719125 0.160575 3 6 0 0.610081 0.293882 -0.678005 4 6 0 0.439341 1.470087 -0.063837 5 1 0 -2.940869 2.300410 0.112695 6 1 0 -0.174688 -0.167494 -1.298742 7 6 0 1.821303 -0.539554 -0.558337 8 6 0 -2.208766 0.322049 0.627008 9 8 0 1.972994 -1.677763 -0.938456 10 8 0 -2.303442 -0.093465 1.755403 11 8 0 2.830582 0.146084 0.089097 12 8 0 -2.289361 -0.502459 -0.474913 13 6 0 -2.422220 -1.929782 -0.229512 14 1 0 -1.411773 -2.349331 -0.176321 15 1 0 -2.976247 -2.121303 0.696519 16 1 0 -2.965606 -2.285854 -1.110812 17 6 0 4.055815 -0.591555 0.344804 18 1 0 4.778481 0.202712 0.557260 19 1 0 3.892721 -1.240377 1.210811 20 1 0 4.340418 -1.180958 -0.534249 21 1 0 -0.708142 3.276649 -0.445379 22 1 0 1.232416 1.929903 0.541961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336163 0.000000 3 C 2.464532 3.103358 0.000000 4 C 1.470648 2.478118 1.337839 0.000000 5 H 2.138978 1.093422 4.154589 3.485171 0.000000 6 H 2.738644 3.013198 1.101837 2.140957 3.966669 7 C 3.847899 4.510360 1.475126 2.488576 5.585156 8 C 2.481679 1.485444 3.106406 2.967782 2.171269 9 O 4.867303 5.353389 2.410964 3.609156 6.409121 10 O 3.345504 2.431375 3.815774 3.643787 2.972448 11 O 4.207565 5.095969 2.353914 2.737591 6.160465 12 O 3.120572 2.326802 3.013663 3.392010 2.936975 13 C 4.458364 3.692114 3.786909 4.446919 4.275585 14 H 4.616831 4.126854 3.365435 4.245848 4.903239 15 H 4.927744 3.994772 4.536979 5.014226 4.460230 16 H 5.093012 4.307904 4.430338 5.176573 4.746725 17 C 5.652006 6.499238 3.701786 4.182851 7.574360 18 H 5.992758 6.972934 4.348534 4.562909 8.011638 19 H 6.004373 6.691384 4.086234 4.571343 7.774381 20 H 6.196235 7.021203 4.013880 4.740014 8.096642 21 H 1.096786 2.122156 3.269362 2.173927 2.499912 22 H 2.181469 3.277511 2.133585 1.098813 4.211633 6 7 8 9 10 6 H 0.000000 7 C 2.161159 0.000000 8 C 2.843526 4.288224 0.000000 9 O 2.650142 1.209553 4.892550 0.000000 10 O 3.723556 4.750359 1.206188 5.296677 0.000000 11 O 3.325068 1.381272 5.071030 2.262242 5.402977 12 O 2.294065 4.111678 1.378600 4.445658 2.267550 13 C 3.049641 4.477538 2.418663 4.459151 2.706668 14 H 2.747839 3.724784 2.901173 3.533908 3.100896 15 H 3.955649 5.205101 2.561996 5.231143 2.384539 16 H 3.508843 5.125357 3.223970 4.978880 3.668817 17 C 4.558314 2.410686 6.337136 2.676704 6.532843 18 H 5.302422 3.246601 6.988615 3.693794 7.188665 19 H 4.898240 2.812794 6.325358 2.914792 6.324906 20 H 4.690175 2.599600 6.819044 2.452528 7.110979 21 H 3.588165 4.579767 3.483038 5.654893 4.329676 22 H 3.125253 2.766887 3.799232 3.969300 4.250735 11 12 13 14 15 11 O 0.000000 12 O 5.191582 0.000000 13 C 5.657089 1.454346 0.000000 14 H 4.929008 2.066459 1.095378 0.000000 15 H 6.263327 2.112988 1.095974 1.805941 0.000000 16 H 6.399210 2.010515 1.094873 1.814304 1.814838 17 C 1.452822 6.398525 6.639701 5.766790 7.205118 18 H 2.004170 7.177537 7.550936 6.735749 8.096681 19 H 2.075730 6.450142 6.513701 5.593887 6.944296 20 H 2.104568 6.664672 6.810791 5.880554 7.478812 21 H 4.754857 4.096680 5.485580 5.676191 5.965410 22 H 2.437464 4.399242 5.371099 5.081290 5.843714 16 17 18 19 20 16 H 0.000000 17 C 7.368162 0.000000 18 H 8.303391 1.094643 0.000000 19 H 7.315709 1.094321 1.814995 0.000000 20 H 7.411559 1.095960 1.815994 1.802553 0.000000 21 H 6.039899 6.187299 6.368470 6.656909 6.735438 22 H 6.174759 3.790541 3.944363 4.192286 4.527181 21 22 21 H 0.000000 22 H 2.560143 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4995444 0.5202399 0.4388595 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 412.2369285665 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= 0.000046 0.000111 -0.000077 Rot= 1.000000 0.000005 -0.000039 0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.223875708943 A.U. after 11 cycles NFock= 10 Conv=0.52D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.60D-02 Max=1.63D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.23D-03 Max=2.86D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.01D-04 Max=3.25D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.97D-05 Max=8.43D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.70D-05 Max=1.69D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=2.98D-06 Max=2.48D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=5.87D-07 Max=6.66D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.11D-07 Max=1.46D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 6 RMS=1.86D-08 Max=1.39D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.83D-09 Max=1.62D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000069835 -0.000089870 0.000051667 2 6 0.000028302 -0.000000288 0.000013645 3 6 0.000059285 -0.000134149 0.000090378 4 6 0.000050204 -0.000120615 0.000069911 5 1 0.000009585 0.000006016 -0.000002412 6 1 0.000004899 -0.000014583 0.000013435 7 6 0.000130048 -0.000046911 -0.000001711 8 6 -0.000164250 0.000020392 0.000048021 9 8 0.000296863 0.000004163 -0.000094324 10 8 -0.000612631 0.000133670 -0.000049947 11 8 0.000143937 0.000022637 -0.000030601 12 8 0.000021349 -0.000011625 0.000057938 13 6 -0.000236185 0.000024505 0.000056098 14 1 -0.000048398 0.000000393 0.000027448 15 1 -0.000030374 0.000019174 -0.000027055 16 1 0.000002539 0.000006749 0.000004209 17 6 0.000205636 0.000146664 -0.000178184 18 1 0.000006921 0.000014837 -0.000010299 19 1 0.000029837 0.000007522 -0.000028262 20 1 0.000015787 0.000028844 -0.000017324 21 1 0.000011421 -0.000008750 0.000004385 22 1 0.000005390 -0.000008777 0.000002985 ------------------------------------------------------------------- Cartesian Forces: Max 0.000612631 RMS 0.000110135 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt128 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 13 Maximum DWI gradient std dev = 0.026546854 at pt 95 Point Number: 128 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17347 NET REACTION COORDINATE UP TO THIS POINT = 22.20262 # OF POINTS ALONG THE PATH = 128 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.815772 2.226331 -0.138303 2 6 0 -2.015181 1.719245 0.160849 3 6 0 0.611814 0.289903 -0.675220 4 6 0 0.440883 1.466391 -0.061668 5 1 0 -2.938371 2.303285 0.111798 6 1 0 -0.173460 -0.172938 -1.294205 7 6 0 1.825235 -0.540836 -0.558327 8 6 0 -2.213689 0.323125 0.627373 9 8 0 1.979782 -1.677903 -0.940613 10 8 0 -2.317605 -0.090820 1.755540 11 8 0 2.833745 0.146791 0.088354 12 8 0 -2.288822 -0.502513 -0.474105 13 6 0 -2.429496 -1.928935 -0.227910 14 1 0 -1.421311 -2.352593 -0.165726 15 1 0 -2.992002 -2.116897 0.693734 16 1 0 -2.967008 -2.283959 -1.113240 17 6 0 4.062213 -0.587053 0.339291 18 1 0 4.782110 0.209248 0.553550 19 1 0 3.903217 -1.239856 1.203063 20 1 0 4.347590 -1.171952 -0.542504 21 1 0 -0.703868 3.273879 -0.443769 22 1 0 1.234443 1.926763 0.543177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336117 0.000000 3 C 2.464961 3.105340 0.000000 4 C 1.470567 2.479053 1.337829 0.000000 5 H 2.138667 1.093521 4.156551 3.485662 0.000000 6 H 2.739556 3.014876 1.101826 2.141020 3.969038 7 C 3.848188 4.513755 1.475189 2.488385 5.588384 8 C 2.482464 1.485329 3.111482 2.971294 2.170718 9 O 4.868457 5.358505 2.411231 3.609341 6.414488 10 O 3.348333 2.431221 3.825577 3.651905 2.969677 11 O 4.206523 5.098034 2.353827 2.736720 6.161845 12 O 3.119171 2.326856 3.013645 3.390867 2.938997 13 C 4.458516 3.692155 3.791160 4.449152 4.276218 14 H 4.618871 4.127857 3.372828 4.250086 4.904660 15 H 4.928680 3.994263 4.544691 5.019491 4.458648 16 H 5.091270 4.307543 4.429966 5.175389 4.748089 17 C 5.651368 6.502736 3.701829 4.182275 7.577201 18 H 5.990290 6.974057 4.348304 4.561266 8.011614 19 H 6.006877 6.698502 4.086740 4.572862 7.781519 20 H 6.194515 7.024143 4.013808 4.738608 8.098803 21 H 1.096900 2.121790 3.269358 2.173355 2.498741 22 H 2.181178 3.278612 2.133417 1.098871 4.211915 6 7 8 9 10 6 H 0.000000 7 C 2.161399 0.000000 8 C 2.846239 4.297117 0.000000 9 O 2.650736 1.209524 4.903865 0.000000 10 O 3.728948 4.766510 1.206196 5.315601 0.000000 11 O 3.325204 1.381347 5.079195 2.262197 5.419629 12 O 2.292583 4.115097 1.378614 4.451983 2.267518 13 C 3.051263 4.487620 2.418647 4.473555 2.706522 14 H 2.753451 3.738537 2.901091 3.552900 3.100036 15 H 3.959174 5.220862 2.562007 5.251899 2.384792 16 H 3.506147 5.129523 3.223989 4.986767 3.668989 17 C 4.558588 2.410793 6.348099 2.676682 6.553937 18 H 5.302635 3.246845 6.997115 3.694171 7.206995 19 H 4.898363 2.812318 6.339627 2.913217 6.350130 20 H 4.690733 2.600160 6.830391 2.453770 7.132649 21 H 3.589585 4.578377 3.483368 5.654112 4.331548 22 H 3.125205 2.766115 3.803730 3.968726 4.261163 11 12 13 14 15 11 O 0.000000 12 O 5.194097 0.000000 13 C 5.666601 1.454331 0.000000 14 H 4.941354 2.066511 1.095349 0.000000 15 H 6.279339 2.112947 1.095980 1.805905 0.000000 16 H 6.403211 2.010467 1.094884 1.814297 1.814852 17 C 1.452800 6.403468 6.653168 5.782838 7.226894 18 H 2.004104 7.180581 7.562391 6.750024 8.115874 19 H 2.075846 6.457392 6.528841 5.609133 6.969409 20 H 2.104469 6.670441 6.826484 5.900517 7.502721 21 H 4.751478 4.095624 5.485769 5.678840 5.965730 22 H 2.435761 4.398822 5.374517 5.086105 5.851213 16 17 18 19 20 16 H 0.000000 17 C 7.375587 0.000000 18 H 8.309218 1.094647 0.000000 19 H 7.324985 1.094318 1.814998 0.000000 20 H 7.420623 1.095951 1.815999 1.802520 0.000000 21 H 6.038175 6.183487 6.362591 6.656658 6.729962 22 H 6.174633 3.789079 3.941561 4.193481 4.524646 21 22 21 H 0.000000 22 H 2.558483 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5021341 0.5185202 0.4376094 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 412.0929324056 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= 0.000048 0.000111 -0.000080 Rot= 1.000000 0.000004 -0.000038 0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.223918037200 A.U. after 11 cycles NFock= 10 Conv=0.51D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.60D-02 Max=1.63D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.23D-03 Max=2.85D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.00D-04 Max=3.24D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.96D-05 Max=8.43D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.70D-05 Max=1.69D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=2.97D-06 Max=2.48D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=5.85D-07 Max=6.68D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.11D-07 Max=1.45D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 6 RMS=1.86D-08 Max=1.39D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.83D-09 Max=1.63D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000065923 -0.000085405 0.000050996 2 6 0.000026937 -0.000000887 0.000013902 3 6 0.000056797 -0.000126389 0.000086187 4 6 0.000047536 -0.000114392 0.000068452 5 1 0.000009258 0.000005560 -0.000002239 6 1 0.000004766 -0.000013651 0.000012643 7 6 0.000122652 -0.000044269 -0.000000358 8 6 -0.000156440 0.000018380 0.000046884 9 8 0.000276834 0.000002199 -0.000083312 10 8 -0.000582509 0.000129176 -0.000054922 11 8 0.000138532 0.000021920 -0.000032991 12 8 0.000022345 -0.000012703 0.000057498 13 6 -0.000221120 0.000022394 0.000052828 14 1 -0.000048190 0.000001596 0.000026494 15 1 -0.000027606 0.000018802 -0.000028504 16 1 0.000004355 0.000006370 0.000005167 17 6 0.000194727 0.000138976 -0.000172372 18 1 0.000006381 0.000013705 -0.000009744 19 1 0.000028284 0.000007400 -0.000027855 20 1 0.000014662 0.000027979 -0.000016312 21 1 0.000010815 -0.000008354 0.000004402 22 1 0.000005061 -0.000008408 0.000003157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000582509 RMS 0.000104545 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt129 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 16 Maximum DWI gradient std dev = 0.029169391 at pt 143 Point Number: 129 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17347 NET REACTION COORDINATE UP TO THIS POINT = 22.37609 # OF POINTS ALONG THE PATH = 129 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.813493 2.223644 -0.136666 2 6 0 -2.014364 1.719355 0.161145 3 6 0 0.613558 0.285960 -0.672423 4 6 0 0.442422 1.462698 -0.059430 5 1 0 -2.935864 2.306143 0.110920 6 1 0 -0.172196 -0.178302 -1.289713 7 6 0 1.829135 -0.542118 -0.558279 8 6 0 -2.218612 0.324198 0.627712 9 8 0 1.986445 -1.678086 -0.942610 10 8 0 -2.331809 -0.088147 1.755582 11 8 0 2.836945 0.147518 0.087512 12 8 0 -2.288221 -0.502596 -0.473278 13 6 0 -2.436666 -1.928087 -0.226338 14 1 0 -1.430828 -2.355760 -0.154828 15 1 0 -3.007882 -2.112458 0.690669 16 1 0 -2.967954 -2.282166 -1.115807 17 6 0 4.068598 -0.582553 0.333673 18 1 0 4.785723 0.215731 0.549858 19 1 0 3.913674 -1.239405 1.195109 20 1 0 4.354747 -1.162843 -0.550901 21 1 0 -0.699597 3.271116 -0.442065 22 1 0 1.236443 1.923590 0.544517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336073 0.000000 3 C 2.465386 3.107319 0.000000 4 C 1.470486 2.479985 1.337819 0.000000 5 H 2.138355 1.093620 4.158505 3.486149 0.000000 6 H 2.740461 3.016567 1.101815 2.141082 3.971411 7 C 3.848464 4.517114 1.475252 2.488193 5.591568 8 C 2.483249 1.485215 3.116568 2.974802 2.170168 9 O 4.869568 5.363521 2.411493 3.609506 6.419745 10 O 3.351159 2.431062 3.835408 3.660020 2.966887 11 O 4.205503 5.100127 2.353745 2.735879 6.163241 12 O 3.117774 2.326920 3.013603 3.389699 2.941044 13 C 4.458654 3.692196 3.795373 4.451340 4.276873 14 H 4.620863 4.128791 3.380252 4.254267 4.906026 15 H 4.929667 3.993779 4.552500 5.024837 4.457054 16 H 5.089474 4.307217 4.429344 5.174031 4.749576 17 C 5.650732 6.506226 3.701871 4.181714 7.580018 18 H 5.987842 6.975182 4.348087 4.559651 8.011579 19 H 6.009363 6.705593 4.087197 4.574365 7.788616 20 H 6.192785 7.027066 4.013763 4.737224 8.100918 21 H 1.097014 2.121424 3.269343 2.172785 2.497570 22 H 2.180889 3.279700 2.133251 1.098927 4.212184 6 7 8 9 10 6 H 0.000000 7 C 2.161639 0.000000 8 C 2.849008 4.305964 0.000000 9 O 2.651332 1.209496 4.915034 0.000000 10 O 3.734418 4.782624 1.206206 5.334367 0.000000 11 O 3.325333 1.381421 5.087405 2.262152 5.436361 12 O 2.291134 4.118423 1.378628 4.458119 2.267485 13 C 3.052923 4.497571 2.418623 4.487701 2.706359 14 H 2.759246 3.752256 2.900887 3.571778 3.098952 15 H 3.962826 5.236656 2.562071 5.272531 2.385152 16 H 3.503248 5.133290 3.224052 4.994094 3.669234 17 C 4.558852 2.410894 6.359062 2.676649 6.575065 18 H 5.302852 3.247109 7.005607 3.694585 7.225329 19 H 4.898429 2.811740 6.353875 2.911442 6.375390 20 H 4.691308 2.600783 6.841744 2.455150 7.154360 21 H 3.590982 4.576980 3.483698 5.653315 4.333407 22 H 3.125158 2.765349 3.808198 3.968138 4.271555 11 12 13 14 15 11 O 0.000000 12 O 5.196582 0.000000 13 C 5.676056 1.454318 0.000000 14 H 4.953687 2.066579 1.095321 0.000000 15 H 6.295498 2.112899 1.095985 1.805868 0.000000 16 H 6.406886 2.010411 1.094895 1.814291 1.814869 17 C 1.452779 6.408332 6.666524 5.798844 7.248768 18 H 2.004034 7.183557 7.573727 6.764219 8.135144 19 H 2.075974 6.464512 6.543823 5.624259 6.994614 20 H 2.104362 6.676150 6.842092 5.920541 7.526724 21 H 4.748100 4.094582 5.485951 5.681456 5.966083 22 H 2.434111 4.398356 5.377858 5.090800 5.858783 16 17 18 19 20 16 H 0.000000 17 C 7.382597 0.000000 18 H 8.314652 1.094651 0.000000 19 H 7.333791 1.094316 1.815003 0.000000 20 H 7.429263 1.095942 1.816006 1.802486 0.000000 21 H 6.036416 6.179662 6.356731 6.656381 6.724450 22 H 6.174302 3.787653 3.938807 4.194684 4.522149 21 22 21 H 0.000000 22 H 2.556838 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5047775 0.5168197 0.4363654 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 411.9505728340 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= 0.000052 0.000112 -0.000082 Rot= 1.000000 0.000002 -0.000038 0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.223958175471 A.U. after 11 cycles NFock= 10 Conv=0.50D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.60D-02 Max=1.62D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.23D-03 Max=2.84D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.00D-04 Max=3.23D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.95D-05 Max=8.42D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.70D-05 Max=1.69D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=2.95D-06 Max=2.48D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=5.83D-07 Max=6.70D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.11D-07 Max=1.45D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 6 RMS=1.86D-08 Max=1.38D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.83D-09 Max=1.63D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000062025 -0.000080901 0.000050275 2 6 0.000025557 -0.000001387 0.000014207 3 6 0.000054220 -0.000118679 0.000081948 4 6 0.000044847 -0.000108191 0.000066896 5 1 0.000008928 0.000005117 -0.000002057 6 1 0.000004617 -0.000012729 0.000011849 7 6 0.000115261 -0.000041653 0.000000958 8 6 -0.000148680 0.000016374 0.000045849 9 8 0.000257006 0.000000050 -0.000072397 10 8 -0.000552584 0.000124527 -0.000059678 11 8 0.000132993 0.000021256 -0.000035401 12 8 0.000023467 -0.000013554 0.000056970 13 6 -0.000205984 0.000020203 0.000049548 14 1 -0.000048084 0.000002841 0.000025467 15 1 -0.000024707 0.000018424 -0.000030035 16 1 0.000006193 0.000006029 0.000006267 17 6 0.000183853 0.000131297 -0.000166487 18 1 0.000005848 0.000012579 -0.000009213 19 1 0.000026734 0.000007299 -0.000027421 20 1 0.000013540 0.000027093 -0.000015275 21 1 0.000010214 -0.000007956 0.000004414 22 1 0.000004736 -0.000008039 0.000003317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000552584 RMS 0.000099006 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt130 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 15 Maximum DWI gradient std dev = 0.032218521 at pt 143 Point Number: 130 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17347 NET REACTION COORDINATE UP TO THIS POINT = 22.54955 # OF POINTS ALONG THE PATH = 130 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.811218 2.220962 -0.134962 2 6 0 -2.013547 1.719457 0.161467 3 6 0 0.615311 0.282055 -0.669615 4 6 0 0.443956 1.459009 -0.057121 5 1 0 -2.933349 2.308985 0.110067 6 1 0 -0.170897 -0.183580 -1.285271 7 6 0 1.832997 -0.543401 -0.558190 8 6 0 -2.223535 0.325271 0.628025 9 8 0 1.992971 -1.678319 -0.944430 10 8 0 -2.346059 -0.085448 1.755525 11 8 0 2.840183 0.148267 0.086559 12 8 0 -2.287550 -0.502704 -0.472434 13 6 0 -2.443712 -1.927237 -0.224798 14 1 0 -1.440313 -2.358822 -0.143611 15 1 0 -3.023882 -2.107990 0.687299 16 1 0 -2.968400 -2.280483 -1.118521 17 6 0 4.074969 -0.578057 0.327941 18 1 0 4.789322 0.222156 0.546178 19 1 0 3.924087 -1.239024 1.186940 20 1 0 4.361886 -1.153633 -0.559446 21 1 0 -0.695327 3.268365 -0.440258 22 1 0 1.238413 1.920379 0.545989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336029 0.000000 3 C 2.465806 3.109295 0.000000 4 C 1.470406 2.480914 1.337809 0.000000 5 H 2.138043 1.093719 4.160449 3.486631 0.000000 6 H 2.741358 3.018271 1.101804 2.141143 3.973788 7 C 3.848727 4.520436 1.475314 2.488002 5.594706 8 C 2.484036 1.485102 3.121663 2.978303 2.169618 9 O 4.870637 5.368434 2.411750 3.609653 6.424888 10 O 3.353984 2.430899 3.845267 3.668135 2.964077 11 O 4.204505 5.102249 2.353668 2.735067 6.164652 12 O 3.116377 2.326996 3.013524 3.388499 2.943121 13 C 4.458774 3.692238 3.799534 4.453471 4.277553 14 H 4.622797 4.129653 3.387698 4.258377 4.907334 15 H 4.930702 3.993323 4.560401 5.030262 4.455453 16 H 5.087616 4.306929 4.428442 5.172479 4.751198 17 C 5.650098 6.509709 3.701911 4.181168 7.582810 18 H 5.985417 6.976312 4.347885 4.558067 8.011535 19 H 6.011825 6.712653 4.087600 4.575848 7.795669 20 H 6.191049 7.029972 4.013747 4.735864 8.102989 21 H 1.097127 2.121059 3.269315 2.172217 2.496399 22 H 2.180603 3.280773 2.133086 1.098984 4.212438 6 7 8 9 10 6 H 0.000000 7 C 2.161877 0.000000 8 C 2.851833 4.314759 0.000000 9 O 2.651932 1.209468 4.926044 0.000000 10 O 3.739973 4.798699 1.206216 5.352960 0.000000 11 O 3.325454 1.381495 5.095660 2.262106 5.453181 12 O 2.289708 4.121640 1.378641 4.464047 2.267449 13 C 3.054608 4.507371 2.418590 4.501554 2.706179 14 H 2.765227 3.765924 2.900554 3.590520 3.097632 15 H 3.966599 5.252471 2.562192 5.293012 2.385628 16 H 3.500118 5.136617 3.224159 5.000811 3.669554 17 C 4.559106 2.410988 6.370023 2.676606 6.596231 18 H 5.303074 3.247393 7.014092 3.695037 7.243673 19 H 4.898437 2.811054 6.368097 2.909455 6.400684 20 H 4.691903 2.601473 6.853102 2.456678 7.176116 21 H 3.592352 4.575575 3.484028 5.652505 4.335255 22 H 3.125110 2.764589 3.812634 3.967536 4.281911 11 12 13 14 15 11 O 0.000000 12 O 5.199027 0.000000 13 C 5.685438 1.454305 0.000000 14 H 4.965996 2.066666 1.095293 0.000000 15 H 6.311802 2.112843 1.095988 1.805830 0.000000 16 H 6.410201 2.010344 1.094907 1.814287 1.814889 17 C 1.452759 6.413106 6.679746 5.814793 7.270730 18 H 2.003959 7.186453 7.584924 6.778318 8.154486 19 H 2.076117 6.471485 6.558621 5.639246 7.019901 20 H 2.104245 6.681787 6.857596 5.940615 7.550811 21 H 4.744721 4.093552 5.486123 5.684033 5.966468 22 H 2.432515 4.397832 5.381106 5.095358 5.866420 16 17 18 19 20 16 H 0.000000 17 C 7.389151 0.000000 18 H 8.319655 1.094655 0.000000 19 H 7.342081 1.094314 1.815009 0.000000 20 H 7.437436 1.095931 1.816012 1.802450 0.000000 21 H 6.034618 6.175825 6.350890 6.656073 6.718904 22 H 6.173743 3.786262 3.936104 4.195890 4.519693 21 22 21 H 0.000000 22 H 2.555209 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5074759 0.5151401 0.4351285 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 411.8100197030 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= 0.000055 0.000112 -0.000085 Rot= 1.000000 0.000000 -0.000038 0.000003 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.223996138624 A.U. after 11 cycles NFock= 10 Conv=0.50D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.60D-02 Max=1.62D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.23D-03 Max=2.82D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.99D-04 Max=3.22D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.94D-05 Max=8.41D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.69D-05 Max=1.69D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=2.94D-06 Max=2.47D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=5.82D-07 Max=6.71D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.11D-07 Max=1.45D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 6 RMS=1.86D-08 Max=1.38D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.83D-09 Max=1.64D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000058144 -0.000076360 0.000049502 2 6 0.000024163 -0.000001797 0.000014546 3 6 0.000051564 -0.000111020 0.000077677 4 6 0.000042142 -0.000102017 0.000065250 5 1 0.000008595 0.000004688 -0.000001868 6 1 0.000004452 -0.000011817 0.000011053 7 6 0.000107892 -0.000039062 0.000002244 8 6 -0.000140986 0.000014369 0.000044913 9 8 0.000237404 -0.000002258 -0.000061601 10 8 -0.000522862 0.000119734 -0.000064223 11 8 0.000127330 0.000020640 -0.000037821 12 8 0.000024692 -0.000014185 0.000056360 13 6 -0.000190822 0.000017919 0.000046272 14 1 -0.000048100 0.000004133 0.000024360 15 1 -0.000021667 0.000018037 -0.000031660 16 1 0.000008053 0.000005733 0.000007528 17 6 0.000173034 0.000123634 -0.000160535 18 1 0.000005325 0.000011458 -0.000008706 19 1 0.000025190 0.000007217 -0.000026960 20 1 0.000012424 0.000026183 -0.000014214 21 1 0.000009617 -0.000007556 0.000004420 22 1 0.000004415 -0.000007671 0.000003464 ------------------------------------------------------------------- Cartesian Forces: Max 0.000522862 RMS 0.000093528 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt131 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 17 Maximum DWI gradient std dev = 0.035792031 at pt 143 Point Number: 131 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17347 NET REACTION COORDINATE UP TO THIS POINT = 22.72302 # OF POINTS ALONG THE PATH = 131 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.808948 2.218288 -0.133184 2 6 0 -2.012731 1.719554 0.161817 3 6 0 0.617070 0.278193 -0.666799 4 6 0 0.445482 1.455325 -0.054734 5 1 0 -2.930828 2.311815 0.109245 6 1 0 -0.169566 -0.188760 -1.280888 7 6 0 1.836817 -0.544687 -0.558057 8 6 0 -2.228457 0.326342 0.628311 9 8 0 1.999346 -1.678612 -0.946056 10 8 0 -2.360360 -0.082726 1.755364 11 8 0 2.843458 0.149041 0.085482 12 8 0 -2.286796 -0.502837 -0.471572 13 6 0 -2.450615 -1.926386 -0.223297 14 1 0 -1.449752 -2.361769 -0.132059 15 1 0 -3.039995 -2.103494 0.683600 16 1 0 -2.968300 -2.278919 -1.121390 17 6 0 4.081321 -0.573568 0.322088 18 1 0 4.792906 0.228519 0.542503 19 1 0 3.934447 -1.238716 1.178547 20 1 0 4.369004 -1.144323 -0.568146 21 1 0 -0.691059 3.265628 -0.438340 22 1 0 1.240349 1.917129 0.547603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335986 0.000000 3 C 2.466221 3.111267 0.000000 4 C 1.470327 2.481839 1.337799 0.000000 5 H 2.137731 1.093818 4.162384 3.487109 0.000000 6 H 2.742247 3.019987 1.101793 2.141204 3.976168 7 C 3.848976 4.523718 1.475377 2.487809 5.597796 8 C 2.484823 1.484989 3.126764 2.981795 2.169068 9 O 4.871664 5.373238 2.412003 3.609780 6.429913 10 O 3.356809 2.430731 3.855156 3.676249 2.961245 11 O 4.203530 5.104401 2.353595 2.734288 6.166079 12 O 3.114975 2.327083 3.013397 3.387255 2.945231 13 C 4.458870 3.692281 3.803624 4.455532 4.278263 14 H 4.624668 4.130436 3.395158 4.262405 4.908584 15 H 4.931786 3.992896 4.568384 5.035760 4.453847 16 H 5.085688 4.306683 4.427228 5.170709 4.752967 17 C 5.649466 6.513185 3.701949 4.180638 7.585576 18 H 5.983017 6.977450 4.347698 4.556516 8.011485 19 H 6.014259 6.719675 4.087946 4.577305 7.802671 20 H 6.189308 7.032864 4.013762 4.734531 8.105016 21 H 1.097241 2.120696 3.269276 2.171652 2.495230 22 H 2.180318 3.281829 2.132923 1.099039 4.212678 6 7 8 9 10 6 H 0.000000 7 C 2.162114 0.000000 8 C 2.854717 4.323495 0.000000 9 O 2.652537 1.209440 4.936881 0.000000 10 O 3.745618 4.814729 1.206227 5.371365 0.000000 11 O 3.325566 1.381567 5.103961 2.262059 5.470096 12 O 2.288297 4.124732 1.378654 4.469743 2.267411 13 C 3.056310 4.516993 2.418548 4.515078 2.705980 14 H 2.771399 3.779523 2.900083 3.609095 3.096063 15 H 3.970489 5.268290 2.562373 5.313309 2.386228 16 H 3.496729 5.139460 3.224315 5.006857 3.669955 17 C 4.559347 2.411076 6.380981 2.676552 6.617437 18 H 5.303301 3.247698 7.022568 3.695529 7.262033 19 H 4.898382 2.810253 6.382284 2.907243 6.426012 20 H 4.692517 2.602237 6.864463 2.458365 7.197918 21 H 3.593694 4.574165 3.484356 5.651687 4.337093 22 H 3.125061 2.763836 3.817032 3.966919 4.292228 11 12 13 14 15 11 O 0.000000 12 O 5.201420 0.000000 13 C 5.694731 1.454294 0.000000 14 H 4.978267 2.066770 1.095267 0.000000 15 H 6.328244 2.112779 1.095991 1.805790 0.000000 16 H 6.413116 2.010268 1.094919 1.814284 1.814911 17 C 1.452739 6.417774 6.692814 5.830667 7.292771 18 H 2.003879 7.189257 7.595964 6.792304 8.173893 19 H 2.076275 6.478293 6.573209 5.654072 7.045257 20 H 2.104117 6.687339 6.872972 5.960727 7.574967 21 H 4.741341 4.092531 5.486282 5.686564 5.966885 22 H 2.430976 4.397239 5.384247 5.099760 5.874117 16 17 18 19 20 16 H 0.000000 17 C 7.395202 0.000000 18 H 8.324187 1.094659 0.000000 19 H 7.349806 1.094311 1.815016 0.000000 20 H 7.445093 1.095919 1.816020 1.802411 0.000000 21 H 6.032775 6.171976 6.345073 6.655730 6.713326 22 H 6.172931 3.784910 3.933457 4.197095 4.517284 21 22 21 H 0.000000 22 H 2.553600 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5102301 0.5134832 0.4338995 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 411.6714667353 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= 0.000059 0.000112 -0.000088 Rot= 1.000000 -0.000002 -0.000037 0.000003 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.224031945162 A.U. after 11 cycles NFock= 10 Conv=0.51D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.60D-02 Max=1.62D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.23D-03 Max=2.81D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.99D-04 Max=3.21D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.92D-05 Max=8.40D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.69D-05 Max=1.69D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=2.93D-06 Max=2.47D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=5.80D-07 Max=6.73D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.10D-07 Max=1.45D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 6 RMS=1.86D-08 Max=1.38D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.83D-09 Max=1.64D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000054286 -0.000071792 0.000048680 2 6 0.000022755 -0.000002118 0.000014906 3 6 0.000048838 -0.000103417 0.000073386 4 6 0.000039427 -0.000095872 0.000063524 5 1 0.000008259 0.000004272 -0.000001674 6 1 0.000004271 -0.000010916 0.000010257 7 6 0.000100559 -0.000036492 0.000003501 8 6 -0.000133364 0.000012363 0.000044072 9 8 0.000218065 -0.000004703 -0.000050946 10 8 -0.000493356 0.000114804 -0.000068565 11 8 0.000121550 0.000020066 -0.000040237 12 8 0.000025993 -0.000014606 0.000055673 13 6 -0.000175686 0.000015529 0.000043004 14 1 -0.000048255 0.000005474 0.000023163 15 1 -0.000018473 0.000017641 -0.000033382 16 1 0.000009932 0.000005489 0.000008972 17 6 0.000162291 0.000115990 -0.000154528 18 1 0.000004814 0.000010345 -0.000008227 19 1 0.000023656 0.000007153 -0.000026468 20 1 0.000011316 0.000025248 -0.000013135 21 1 0.000009025 -0.000007156 0.000004421 22 1 0.000004097 -0.000007304 0.000003600 ------------------------------------------------------------------- Cartesian Forces: Max 0.000493356 RMS 0.000088124 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt132 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000015 at pt 15 Maximum DWI gradient std dev = 0.039998526 at pt 143 Point Number: 132 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17347 NET REACTION COORDINATE UP TO THIS POINT = 22.89649 # OF POINTS ALONG THE PATH = 132 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.806684 2.215627 -0.131327 2 6 0 -2.011918 1.719647 0.162201 3 6 0 0.618834 0.274379 -0.663975 4 6 0 0.446998 1.451649 -0.052267 5 1 0 -2.928301 2.314633 0.108460 6 1 0 -0.168203 -0.193833 -1.276572 7 6 0 1.840586 -0.545976 -0.557877 8 6 0 -2.233378 0.327413 0.628569 9 8 0 2.005555 -1.678975 -0.947464 10 8 0 -2.374716 -0.079985 1.755096 11 8 0 2.846772 0.149846 0.084267 12 8 0 -2.285949 -0.502991 -0.470697 13 6 0 -2.457353 -1.925535 -0.221839 14 1 0 -1.459131 -2.364589 -0.120155 15 1 0 -3.056211 -2.098976 0.679541 16 1 0 -2.967604 -2.277483 -1.124420 17 6 0 4.087652 -0.569086 0.316104 18 1 0 4.796476 0.234811 0.538825 19 1 0 3.944746 -1.238480 1.169920 20 1 0 4.376094 -1.134918 -0.577006 21 1 0 -0.686794 3.262910 -0.436300 22 1 0 1.242250 1.913835 0.549370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335943 0.000000 3 C 2.466629 3.113234 0.000000 4 C 1.470249 2.482758 1.337789 0.000000 5 H 2.137419 1.093917 4.164308 3.487581 0.000000 6 H 2.743126 3.021715 1.101782 2.141263 3.978550 7 C 3.849212 4.526958 1.475438 2.487616 5.600837 8 C 2.485609 1.484877 3.131867 2.985274 2.168520 9 O 4.872647 5.377926 2.412251 3.609887 6.434813 10 O 3.359635 2.430558 3.865077 3.684363 2.958389 11 O 4.202579 5.106586 2.353525 2.733541 6.167524 12 O 3.113564 2.327182 3.013208 3.385957 2.947380 13 C 4.458937 3.692324 3.807627 4.457508 4.279009 14 H 4.626466 4.131136 3.402621 4.266335 4.909770 15 H 4.932918 3.992502 4.576440 5.041325 4.452240 16 H 5.083684 4.306481 4.425668 5.168698 4.754899 17 C 5.648836 6.516652 3.701984 4.180123 7.588317 18 H 5.980647 6.978597 4.347527 4.555002 8.011433 19 H 6.016659 6.726654 4.088228 4.578731 7.809616 20 H 6.187566 7.035743 4.013812 4.733231 8.107001 21 H 1.097353 2.120335 3.269223 2.171090 2.494063 22 H 2.180036 3.282867 2.132761 1.099094 4.212901 6 7 8 9 10 6 H 0.000000 7 C 2.162351 0.000000 8 C 2.857658 4.332164 0.000000 9 O 2.653145 1.209413 4.947527 0.000000 10 O 3.751356 4.830710 1.206239 5.389561 0.000000 11 O 3.325668 1.381639 5.112310 2.262013 5.487114 12 O 2.286889 4.127679 1.378666 4.475181 2.267371 13 C 3.058016 4.526409 2.418498 4.528230 2.705764 14 H 2.777765 3.793031 2.899469 3.627472 3.094233 15 H 3.974486 5.284093 2.562619 5.333387 2.386960 16 H 3.493049 5.141768 3.224521 5.012168 3.670439 17 C 4.559576 2.411158 6.391930 2.676488 6.638683 18 H 5.303531 3.248025 7.031037 3.696062 7.280412 19 H 4.898261 2.809330 6.396429 2.904792 6.451367 20 H 4.693151 2.603079 6.875823 2.460222 7.219766 21 H 3.595006 4.572750 3.484683 5.650864 4.338922 22 H 3.125013 2.763091 3.821387 3.966287 4.302503 11 12 13 14 15 11 O 0.000000 12 O 5.203749 0.000000 13 C 5.703915 1.454283 0.000000 14 H 4.990488 2.066894 1.095242 0.000000 15 H 6.344821 2.112705 1.095993 1.805749 0.000000 16 H 6.415591 2.010181 1.094931 1.814284 1.814936 17 C 1.452720 6.422321 6.705701 5.846448 7.314877 18 H 2.003794 7.191956 7.606822 6.806156 8.193354 19 H 2.076449 6.484916 6.587557 5.668713 7.070667 20 H 2.103979 6.692791 6.888194 5.980857 7.599176 21 H 4.737958 4.091515 5.486423 5.689042 5.967333 22 H 2.429500 4.396564 5.387261 5.103982 5.881867 16 17 18 19 20 16 H 0.000000 17 C 7.400700 0.000000 18 H 8.328202 1.094663 0.000000 19 H 7.356909 1.094309 1.815024 0.000000 20 H 7.452182 1.095905 1.816028 1.802370 0.000000 21 H 6.030883 6.168115 6.339283 6.655345 6.707721 22 H 6.171838 3.783600 3.930873 4.198293 4.514931 21 22 21 H 0.000000 22 H 2.552011 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5130413 0.5118512 0.4326796 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 411.5351370895 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= 0.000064 0.000113 -0.000091 Rot= 1.000000 -0.000005 -0.000037 0.000003 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.224065617584 A.U. after 11 cycles NFock= 10 Conv=0.51D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.60D-02 Max=1.61D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.23D-03 Max=2.80D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.98D-04 Max=3.20D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.91D-05 Max=8.39D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.69D-05 Max=1.69D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=2.91D-06 Max=2.46D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=5.78D-07 Max=6.74D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.10D-07 Max=1.44D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 6 RMS=1.86D-08 Max=1.37D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.83D-09 Max=1.65D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000050455 -0.000067202 0.000047802 2 6 0.000021338 -0.000002358 0.000015283 3 6 0.000046053 -0.000095877 0.000069095 4 6 0.000036707 -0.000089761 0.000061722 5 1 0.000007920 0.000003870 -0.000001476 6 1 0.000004074 -0.000010027 0.000009463 7 6 0.000093288 -0.000033941 0.000004731 8 6 -0.000125824 0.000010357 0.000043315 9 8 0.000199024 -0.000007254 -0.000040454 10 8 -0.000464084 0.000109746 -0.000072704 11 8 0.000115661 0.000019522 -0.000042634 12 8 0.000027339 -0.000014820 0.000054913 13 6 -0.000160630 0.000013017 0.000039756 14 1 -0.000048567 0.000006867 0.000021866 15 1 -0.000015113 0.000017235 -0.000035207 16 1 0.000011825 0.000005308 0.000010621 17 6 0.000151644 0.000108375 -0.000148471 18 1 0.000004318 0.000009245 -0.000007779 19 1 0.000022133 0.000007106 -0.000025941 20 1 0.000010219 0.000024285 -0.000012039 21 1 0.000008439 -0.000006755 0.000004416 22 1 0.000003783 -0.000006938 0.000003721 ------------------------------------------------------------------- Cartesian Forces: Max 0.000464084 RMS 0.000082809 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt133 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 9 Maximum DWI gradient std dev = 0.044972166 at pt 143 Point Number: 133 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17346 NET REACTION COORDINATE UP TO THIS POINT = 23.06995 # OF POINTS ALONG THE PATH = 133 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.804429 2.212982 -0.129384 2 6 0 -2.011109 1.719741 0.162623 3 6 0 0.620598 0.270619 -0.661145 4 6 0 0.448502 1.447983 -0.049712 5 1 0 -2.925772 2.317443 0.107720 6 1 0 -0.166810 -0.198785 -1.272333 7 6 0 1.844298 -0.547270 -0.557644 8 6 0 -2.238296 0.328482 0.628796 9 8 0 2.011579 -1.679420 -0.948630 10 8 0 -2.389129 -0.077228 1.754715 11 8 0 2.850124 0.150685 0.082899 12 8 0 -2.284993 -0.503165 -0.469810 13 6 0 -2.463899 -1.924684 -0.220432 14 1 0 -1.468434 -2.367270 -0.107884 15 1 0 -3.072518 -2.094442 0.675094 16 1 0 -2.966257 -2.276185 -1.127618 17 6 0 4.093957 -0.564616 0.309978 18 1 0 4.800034 0.241025 0.535131 19 1 0 3.954976 -1.238316 1.161050 20 1 0 4.383150 -1.125425 -0.586034 21 1 0 -0.682532 3.260218 -0.434128 22 1 0 1.244109 1.910495 0.551303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335902 0.000000 3 C 2.467031 3.115193 0.000000 4 C 1.470172 2.483672 1.337780 0.000000 5 H 2.137108 1.094016 4.166219 3.488047 0.000000 6 H 2.743995 3.023455 1.101772 2.141321 3.980932 7 C 3.849435 4.530153 1.475499 2.487424 5.603825 8 C 2.486393 1.484766 3.136968 2.988736 2.167973 9 O 4.873587 5.382490 2.412494 3.609974 6.439582 10 O 3.362464 2.430380 3.875027 3.692476 2.955507 11 O 4.201653 5.108804 2.353459 2.732829 6.168989 12 O 3.112140 2.327293 3.012940 3.384592 2.949570 13 C 4.458969 3.692368 3.811522 4.459385 4.279795 14 H 4.628182 4.131747 3.410074 4.270151 4.910892 15 H 4.934098 3.992143 4.584556 5.046951 4.450638 16 H 5.081594 4.306327 4.423724 5.166420 4.757007 17 C 5.648210 6.520110 3.702017 4.179626 7.591032 18 H 5.978311 6.979759 4.347372 4.553528 8.011384 19 H 6.019020 6.733582 4.088442 4.580121 7.816497 20 H 6.185828 7.038608 4.013899 4.731968 8.108944 21 H 1.097466 2.119976 3.269157 2.170532 2.492900 22 H 2.179757 3.283885 2.132602 1.099148 4.213108 6 7 8 9 10 6 H 0.000000 7 C 2.162586 0.000000 8 C 2.860656 4.340755 0.000000 9 O 2.653760 1.209386 4.957962 0.000000 10 O 3.757192 4.846633 1.206252 5.407525 0.000000 11 O 3.325758 1.381710 5.120706 2.261966 5.504242 12 O 2.285474 4.130461 1.378678 4.480333 2.267328 13 C 3.059712 4.535586 2.418438 4.540962 2.705529 14 H 2.784330 3.806425 2.898701 3.645611 3.092127 15 H 3.978583 5.299855 2.562935 5.353202 2.387835 16 H 3.489045 5.143487 3.224781 5.016674 3.671012 17 C 4.559789 2.411232 6.402867 2.676412 6.659972 18 H 5.303763 3.248376 7.039497 3.696639 7.298818 19 H 4.898070 2.808276 6.410520 2.902088 6.476746 20 H 4.693805 2.604005 6.887177 2.462263 7.241657 21 H 3.596284 4.571334 3.485008 5.650041 4.340743 22 H 3.124965 2.762355 3.825691 3.965640 4.312733 11 12 13 14 15 11 O 0.000000 12 O 5.206000 0.000000 13 C 5.712968 1.454274 0.000000 14 H 5.002642 2.067039 1.095218 0.000000 15 H 6.361523 2.112620 1.095994 1.805707 0.000000 16 H 6.417580 2.010083 1.094944 1.814285 1.814963 17 C 1.452702 6.426730 6.718378 5.862113 7.337033 18 H 2.003703 7.194535 7.617473 6.819850 8.212860 19 H 2.076639 6.491330 6.601633 5.683142 7.096110 20 H 2.103829 6.698124 6.903229 6.000987 7.623414 21 H 4.734572 4.090502 5.486542 5.691458 5.967813 22 H 2.428090 4.395792 5.390130 5.108003 5.889662 16 17 18 19 20 16 H 0.000000 17 C 7.405591 0.000000 18 H 8.331648 1.094667 0.000000 19 H 7.363331 1.094308 1.815033 0.000000 20 H 7.458643 1.095891 1.816036 1.802326 0.000000 21 H 6.028937 6.164244 6.333524 6.654914 6.702095 22 H 6.170434 3.782334 3.928358 4.199477 4.512641 21 22 21 H 0.000000 22 H 2.550445 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5159103 0.5102465 0.4314699 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 411.4012868209 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= 0.000069 0.000113 -0.000095 Rot= 1.000000 -0.000007 -0.000036 0.000003 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.224097183600 A.U. after 11 cycles NFock= 10 Conv=0.52D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.60D-02 Max=1.61D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.23D-03 Max=2.79D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.98D-04 Max=3.19D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.90D-05 Max=8.38D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.69D-05 Max=1.69D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=2.90D-06 Max=2.46D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=5.76D-07 Max=6.76D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.10D-07 Max=1.44D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 6 RMS=1.86D-08 Max=1.37D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.83D-09 Max=1.65D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000046659 -0.000062603 0.000046871 2 6 0.000019914 -0.000002520 0.000015661 3 6 0.000043216 -0.000088409 0.000064817 4 6 0.000033991 -0.000083694 0.000059848 5 1 0.000007578 0.000003483 -0.000001276 6 1 0.000003863 -0.000009153 0.000008676 7 6 0.000086105 -0.000031417 0.000005935 8 6 -0.000118384 0.000008342 0.000042637 9 8 0.000180322 -0.000009877 -0.000030150 10 8 -0.000435066 0.000104573 -0.000076641 11 8 0.000109669 0.000019004 -0.000044995 12 8 0.000028697 -0.000014832 0.000054086 13 6 -0.000145714 0.000010374 0.000036535 14 1 -0.000049056 0.000008317 0.000020456 15 1 -0.000011576 0.000016815 -0.000037140 16 1 0.000013729 0.000005199 0.000012498 17 6 0.000141117 0.000100800 -0.000142377 18 1 0.000003841 0.000008162 -0.000007362 19 1 0.000020625 0.000007074 -0.000025377 20 1 0.000009138 0.000023291 -0.000010935 21 1 0.000007859 -0.000006356 0.000004405 22 1 0.000003473 -0.000006573 0.000003829 ------------------------------------------------------------------- Cartesian Forces: Max 0.000435066 RMS 0.000077599 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt134 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 24 Maximum DWI gradient std dev = 0.050884682 at pt 190 Point Number: 134 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17346 NET REACTION COORDINATE UP TO THIS POINT = 23.24341 # OF POINTS ALONG THE PATH = 134 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.802183 2.210359 -0.127347 2 6 0 -2.010305 1.719837 0.163088 3 6 0 0.622359 0.266921 -0.658311 4 6 0 0.449992 1.444331 -0.047063 5 1 0 -2.923242 2.320246 0.107033 6 1 0 -0.165390 -0.203602 -1.268180 7 6 0 1.847942 -0.548571 -0.557355 8 6 0 -2.243209 0.329552 0.628991 9 8 0 2.017398 -1.679958 -0.949526 10 8 0 -2.403603 -0.074460 1.754213 11 8 0 2.853514 0.151562 0.081358 12 8 0 -2.283916 -0.503354 -0.468914 13 6 0 -2.470227 -1.923833 -0.219082 14 1 0 -1.477641 -2.369798 -0.095231 15 1 0 -3.088900 -2.089900 0.670224 16 1 0 -2.964200 -2.275037 -1.130992 17 6 0 4.100232 -0.560162 0.303700 18 1 0 4.803581 0.247150 0.531408 19 1 0 3.965125 -1.238223 1.151925 20 1 0 4.390164 -1.115852 -0.595237 21 1 0 -0.678275 3.257557 -0.431811 22 1 0 1.245923 1.907106 0.553416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335861 0.000000 3 C 2.467426 3.117143 0.000000 4 C 1.470097 2.484578 1.337770 0.000000 5 H 2.136797 1.094114 4.168115 3.488507 0.000000 6 H 2.744852 3.025204 1.101762 2.141379 3.983311 7 C 3.849644 4.533298 1.475559 2.487232 5.606757 8 C 2.487175 1.484656 3.142061 2.992175 2.167429 9 O 4.874483 5.386920 2.412733 3.610039 6.444212 10 O 3.365295 2.430199 3.885004 3.700585 2.952599 11 O 4.200753 5.111058 2.353396 2.732154 6.170475 12 O 3.110697 2.327416 3.012578 3.383148 2.951807 13 C 4.458961 3.692413 3.815286 4.461143 4.280628 14 H 4.629807 4.132261 3.417505 4.273835 4.911944 15 H 4.935324 3.991823 4.592717 5.052627 4.449047 16 H 5.079409 4.306226 4.421355 5.163846 4.759308 17 C 5.647589 6.523560 3.702045 4.179149 7.593722 18 H 5.976013 6.980940 4.347234 4.552100 8.011343 19 H 6.021335 6.740452 4.088582 4.581466 7.823305 20 H 6.184098 7.041463 4.014026 4.730750 8.110849 21 H 1.097577 2.119621 3.269076 2.169979 2.491743 22 H 2.179481 3.284881 2.132445 1.099201 4.213297 6 7 8 9 10 6 H 0.000000 7 C 2.162818 0.000000 8 C 2.863711 4.349257 0.000000 9 O 2.654380 1.209360 4.968161 0.000000 10 O 3.763129 4.862486 1.206266 5.425226 0.000000 11 O 3.325835 1.381779 5.129150 2.261919 5.521487 12 O 2.284038 4.133053 1.378689 4.485163 2.267283 13 C 3.061384 4.544487 2.418369 4.553218 2.705276 14 H 2.791096 3.819677 2.897772 3.663467 3.089730 15 H 3.982768 5.315549 2.563326 5.372701 2.388863 16 H 3.484681 5.144557 3.225097 5.020295 3.671678 17 C 4.559986 2.411298 6.413786 2.676325 6.681300 18 H 5.303996 3.248750 7.047948 3.697260 7.317253 19 H 4.897806 2.807084 6.424546 2.899115 6.502138 20 H 4.694479 2.605021 6.898520 2.464499 7.263587 21 H 3.597525 4.569918 3.485332 5.649225 4.342557 22 H 3.124916 2.761628 3.829939 3.964977 4.322911 11 12 13 14 15 11 O 0.000000 12 O 5.208158 0.000000 13 C 5.721866 1.454266 0.000000 14 H 5.014713 2.067205 1.095195 0.000000 15 H 6.378338 2.112526 1.095993 1.805663 0.000000 16 H 6.419032 2.009974 1.094958 1.814288 1.814994 17 C 1.452684 6.430981 6.730812 5.877635 7.359215 18 H 2.003607 7.196980 7.627889 6.833362 8.232395 19 H 2.076847 6.497513 6.615397 5.697329 7.121563 20 H 2.103667 6.703318 6.918041 6.021090 7.647651 21 H 4.731183 4.089488 5.486634 5.693804 5.968324 22 H 2.426752 4.394911 5.392830 5.111795 5.897490 16 17 18 19 20 16 H 0.000000 17 C 7.409814 0.000000 18 H 8.334472 1.094671 0.000000 19 H 7.369005 1.094306 1.815044 0.000000 20 H 7.464410 1.095875 1.816045 1.802280 0.000000 21 H 6.026932 6.160365 6.327803 6.654429 6.696454 22 H 6.168686 3.781118 3.925923 4.200640 4.510426 21 22 21 H 0.000000 22 H 2.548907 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5188379 0.5086720 0.4302721 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 411.2702142428 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= 0.000075 0.000114 -0.000099 Rot= 1.000000 -0.000010 -0.000036 0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.224126676255 A.U. after 11 cycles NFock= 10 Conv=0.51D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.60D-02 Max=1.61D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.23D-03 Max=2.78D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.97D-04 Max=3.18D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.89D-05 Max=8.37D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.69D-05 Max=1.69D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=2.88D-06 Max=2.45D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=5.73D-07 Max=6.77D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.10D-07 Max=1.44D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 6 RMS=1.86D-08 Max=1.39D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.83D-09 Max=1.66D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000042907 -0.000058003 0.000045884 2 6 0.000018487 -0.000002610 0.000016030 3 6 0.000040342 -0.000081028 0.000060573 4 6 0.000031290 -0.000077681 0.000057907 5 1 0.000007232 0.000003110 -0.000001075 6 1 0.000003638 -0.000008295 0.000007896 7 6 0.000079035 -0.000028926 0.000007120 8 6 -0.000111055 0.000006320 0.000042031 9 8 0.000162014 -0.000012532 -0.000020066 10 8 -0.000406333 0.000099295 -0.000080372 11 8 0.000103577 0.000018497 -0.000047311 12 8 0.000030037 -0.000014647 0.000053194 13 6 -0.000131010 0.000007589 0.000033346 14 1 -0.000049738 0.000009823 0.000018920 15 1 -0.000007847 0.000016381 -0.000039182 16 1 0.000015633 0.000005174 0.000014629 17 6 0.000130739 0.000093285 -0.000136256 18 1 0.000003386 0.000007103 -0.000006981 19 1 0.000019136 0.000007053 -0.000024767 20 1 0.000008078 0.000022263 -0.000009829 21 1 0.000007285 -0.000005959 0.000004386 22 1 0.000003168 -0.000006210 0.000003922 ------------------------------------------------------------------- Cartesian Forces: Max 0.000406333 RMS 0.000072515 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt135 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 21 Maximum DWI gradient std dev = 0.057928765 at pt 190 Point Number: 135 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17346 NET REACTION COORDINATE UP TO THIS POINT = 23.41687 # OF POINTS ALONG THE PATH = 135 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.799949 2.207765 -0.125208 2 6 0 -2.009510 1.719940 0.163600 3 6 0 0.624112 0.263294 -0.655474 4 6 0 0.451462 1.440697 -0.044314 5 1 0 -2.920715 2.323044 0.106407 6 1 0 -0.163946 -0.208264 -1.264127 7 6 0 1.851509 -0.549878 -0.557003 8 6 0 -2.248115 0.330621 0.629151 9 8 0 2.022986 -1.680605 -0.950117 10 8 0 -2.418138 -0.071687 1.753585 11 8 0 2.856944 0.152483 0.079624 12 8 0 -2.282702 -0.503555 -0.468014 13 6 0 -2.476303 -1.922984 -0.217799 14 1 0 -1.486730 -2.372158 -0.082185 15 1 0 -3.105332 -2.085360 0.664897 16 1 0 -2.961370 -2.274050 -1.134547 17 6 0 4.106470 -0.555730 0.297257 18 1 0 4.807119 0.253176 0.527636 19 1 0 3.975180 -1.238199 1.142540 20 1 0 4.397125 -1.106216 -0.604623 21 1 0 -0.674025 3.254937 -0.429334 22 1 0 1.247684 1.903665 0.555724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335821 0.000000 3 C 2.467813 3.119081 0.000000 4 C 1.470023 2.485475 1.337760 0.000000 5 H 2.136488 1.094212 4.169992 3.488959 0.000000 6 H 2.745694 3.026959 1.101753 2.141435 3.985682 7 C 3.849840 4.536387 1.475618 2.487040 5.609627 8 C 2.487953 1.484547 3.147139 2.995587 2.166888 9 O 4.875332 5.391206 2.412966 3.610082 6.448693 10 O 3.368130 2.430012 3.895005 3.708686 2.949664 11 O 4.199882 5.113350 2.353336 2.731520 6.171985 12 O 3.109232 2.327553 3.012103 3.381610 2.954096 13 C 4.458904 3.692460 3.818893 4.462763 4.281515 14 H 4.631329 4.132672 3.424896 4.277368 4.912922 15 H 4.936596 3.991546 4.600903 5.058344 4.447474 16 H 5.077122 4.306180 4.418519 5.160947 4.761817 17 C 5.646975 6.527001 3.702069 4.178692 7.596387 18 H 5.973763 6.982145 4.347114 4.550723 8.011318 19 H 6.023596 6.747253 4.088642 4.582760 7.830032 20 H 6.182385 7.044309 4.014196 4.729584 8.112717 21 H 1.097688 2.119270 3.268980 2.169431 2.490594 22 H 2.179208 3.285853 2.132290 1.099252 4.213469 6 7 8 9 10 6 H 0.000000 7 C 2.163049 0.000000 8 C 2.866821 4.357655 0.000000 9 O 2.655007 1.209334 4.978095 0.000000 10 O 3.769167 4.878255 1.206280 5.442629 0.000000 11 O 3.325895 1.381848 5.137640 2.261872 5.538853 12 O 2.282569 4.135428 1.378701 4.489635 2.267235 13 C 3.063015 4.553069 2.418290 4.564936 2.705003 14 H 2.798067 3.832753 2.896674 3.680986 3.087027 15 H 3.987026 5.331137 2.563798 5.391822 2.390054 16 H 3.479921 5.144913 3.225472 5.022947 3.672439 17 C 4.560164 2.411357 6.424681 2.676227 6.702663 18 H 5.304227 3.249149 7.056390 3.697927 7.335723 19 H 4.897466 2.805746 6.438491 2.895859 6.527530 20 H 4.695170 2.606135 6.909842 2.466946 7.285548 21 H 3.598725 4.568505 3.485653 5.648421 4.344363 22 H 3.124868 2.760913 3.834120 3.964297 4.333029 11 12 13 14 15 11 O 0.000000 12 O 5.210207 0.000000 13 C 5.730581 1.454259 0.000000 14 H 5.026678 2.067393 1.095173 0.000000 15 H 6.395250 2.112419 1.095991 1.805618 0.000000 16 H 6.419895 2.009853 1.094972 1.814292 1.815028 17 C 1.452668 6.435051 6.742964 5.892984 7.381396 18 H 2.003506 7.199273 7.638036 6.846663 8.251938 19 H 2.077074 6.503436 6.628808 5.711241 7.146991 20 H 2.103491 6.708349 6.932587 6.041133 7.671849 21 H 4.727791 4.088471 5.486695 5.696068 5.968866 22 H 2.425496 4.393902 5.395338 5.115331 5.905336 16 17 18 19 20 16 H 0.000000 17 C 7.413302 0.000000 18 H 8.336615 1.094675 0.000000 19 H 7.373862 1.094305 1.815056 0.000000 20 H 7.469411 1.095857 1.816054 1.802230 0.000000 21 H 6.024862 6.156480 6.322128 6.653884 6.690810 22 H 6.166560 3.779958 3.923580 4.201773 4.508300 21 22 21 H 0.000000 22 H 2.547399 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5218245 0.5071312 0.4290879 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 411.1422673648 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= 0.000082 0.000114 -0.000103 Rot= 1.000000 -0.000012 -0.000036 0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.224154134952 A.U. after 11 cycles NFock= 10 Conv=0.51D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.60D-02 Max=1.60D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.23D-03 Max=2.76D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.97D-04 Max=3.17D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.89D-05 Max=8.37D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.68D-05 Max=1.68D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=2.87D-06 Max=2.45D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 64 RMS=5.72D-07 Max=6.77D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.10D-07 Max=1.44D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 6 RMS=1.86D-08 Max=1.41D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.83D-09 Max=1.66D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000039211 -0.000053422 0.000044835 2 6 0.000017063 -0.000002633 0.000016382 3 6 0.000037440 -0.000073752 0.000056385 4 6 0.000028612 -0.000071736 0.000055901 5 1 0.000006882 0.000002753 -0.000000877 6 1 0.000003401 -0.000007456 0.000007130 7 6 0.000072118 -0.000026480 0.000008277 8 6 -0.000103851 0.000004292 0.000041486 9 8 0.000144155 -0.000015166 -0.000010223 10 8 -0.000377923 0.000093923 -0.000083885 11 8 0.000097390 0.000017987 -0.000049559 12 8 0.000031317 -0.000014268 0.000052241 13 6 -0.000116592 0.000004656 0.000030193 14 1 -0.000050623 0.000011383 0.000017244 15 1 -0.000003922 0.000015928 -0.000041325 16 1 0.000017527 0.000005246 0.000017032 17 6 0.000120538 0.000085853 -0.000130121 18 1 0.000002957 0.000006076 -0.000006636 19 1 0.000017670 0.000007038 -0.000024106 20 1 0.000007045 0.000021194 -0.000008733 21 1 0.000006720 -0.000005567 0.000004362 22 1 0.000002866 -0.000005849 0.000003997 ------------------------------------------------------------------- Cartesian Forces: Max 0.000377923 RMS 0.000067581 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt136 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 23 Maximum DWI gradient std dev = 0.066336087 at pt 190 Point Number: 136 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17346 NET REACTION COORDINATE UP TO THIS POINT = 23.59033 # OF POINTS ALONG THE PATH = 136 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.797732 2.205207 -0.122958 2 6 0 -2.008724 1.720054 0.164165 3 6 0 0.625853 0.259747 -0.652636 4 6 0 0.452910 1.437086 -0.041456 5 1 0 -2.918195 2.325839 0.105852 6 1 0 -0.162480 -0.212753 -1.260185 7 6 0 1.854985 -0.551193 -0.556580 8 6 0 -2.253009 0.331688 0.629273 9 8 0 2.028316 -1.681377 -0.950367 10 8 0 -2.432731 -0.068918 1.752822 11 8 0 2.860413 0.153453 0.077675 12 8 0 -2.281333 -0.503764 -0.467114 13 6 0 -2.482092 -1.922138 -0.216593 14 1 0 -1.495674 -2.374332 -0.068739 15 1 0 -3.121785 -2.080834 0.659076 16 1 0 -2.957701 -2.273235 -1.138289 17 6 0 4.112663 -0.551326 0.290635 18 1 0 4.810651 0.259090 0.523793 19 1 0 3.985127 -1.238239 1.132886 20 1 0 4.404018 -1.096534 -0.614197 21 1 0 -0.669786 3.252365 -0.426682 22 1 0 1.249388 1.900170 0.558245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335783 0.000000 3 C 2.468191 3.121002 0.000000 4 C 1.469951 2.486362 1.337750 0.000000 5 H 2.136182 1.094310 4.171848 3.489403 0.000000 6 H 2.746519 3.028719 1.101745 2.141489 3.988042 7 C 3.850023 4.539415 1.475675 2.486850 5.612431 8 C 2.488726 1.484439 3.152191 2.998963 2.166352 9 O 4.876134 5.395332 2.413195 3.610102 6.453011 10 O 3.370967 2.429821 3.905020 3.716774 2.946701 11 O 4.199044 5.115683 2.353277 2.730930 6.173522 12 O 3.107739 2.327702 3.011494 3.379966 2.956440 13 C 4.458791 3.692509 3.822314 4.464225 4.282461 14 H 4.632736 4.132972 3.432228 4.280728 4.913823 15 H 4.937910 3.991315 4.609089 5.064085 4.445928 16 H 5.074723 4.306194 4.415169 5.157693 4.764550 17 C 5.646371 6.530432 3.702087 4.178260 7.599026 18 H 5.971567 6.983382 4.347013 4.549405 8.011316 19 H 6.025795 6.753974 4.088615 4.583994 7.836665 20 H 6.180697 7.047147 4.014413 4.728480 8.114550 21 H 1.097797 2.118923 3.268868 2.168890 2.489455 22 H 2.178941 3.286797 2.132139 1.099302 4.213621 6 7 8 9 10 6 H 0.000000 7 C 2.163277 0.000000 8 C 2.869980 4.365930 0.000000 9 O 2.655641 1.209308 4.987729 0.000000 10 O 3.775307 4.893919 1.206295 5.459689 0.000000 11 O 3.325937 1.381916 5.146175 2.261826 5.556343 12 O 2.281050 4.137557 1.378712 4.493704 2.267185 13 C 3.064586 4.561285 2.418203 4.576044 2.704711 14 H 2.805241 3.845614 2.895397 3.698103 3.084006 15 H 3.991338 5.346575 2.564357 5.410491 2.391419 16 H 3.474724 5.144488 3.225910 5.024537 3.673300 17 C 4.560320 2.411407 6.435540 2.676118 6.724054 18 H 5.304455 3.249573 7.064821 3.698641 7.354229 19 H 4.897045 2.804252 6.452336 2.892304 6.552903 20 H 4.695878 2.607352 6.921131 2.469618 7.307525 21 H 3.599880 4.567100 3.485971 5.647638 4.346164 22 H 3.124821 2.760211 3.838225 3.963599 4.343078 11 12 13 14 15 11 O 0.000000 12 O 5.212128 0.000000 13 C 5.739080 1.454253 0.000000 14 H 5.038515 2.067604 1.095153 0.000000 15 H 6.412235 2.112301 1.095987 1.805572 0.000000 16 H 6.420112 2.009721 1.094986 1.814298 1.815065 17 C 1.452651 6.438916 6.754792 5.908126 7.403539 18 H 2.003399 7.201394 7.647878 6.859719 8.271463 19 H 2.077320 6.509068 6.641818 5.724840 7.172354 20 H 2.103300 6.713190 6.946814 6.061078 7.695959 21 H 4.724398 4.087448 5.486719 5.698240 5.969438 22 H 2.424329 4.392750 5.397626 5.118579 5.913182 16 17 18 19 20 16 H 0.000000 17 C 7.415986 0.000000 18 H 8.338014 1.094679 0.000000 19 H 7.377826 1.094304 1.815070 0.000000 20 H 7.473567 1.095838 1.816064 1.802178 0.000000 21 H 6.022724 6.152596 6.316509 6.653270 6.685176 22 H 6.164020 3.778861 3.921342 4.202867 4.506279 21 22 21 H 0.000000 22 H 2.545927 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5248702 0.5056280 0.4279194 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 411.0178515664 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= 0.000089 0.000114 -0.000108 Rot= 1.000000 -0.000016 -0.000035 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.224179606311 A.U. after 11 cycles NFock= 10 Conv=0.55D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.60D-02 Max=1.60D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.23D-03 Max=2.75D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.96D-04 Max=3.16D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.88D-05 Max=8.36D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.68D-05 Max=1.68D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=2.85D-06 Max=2.44D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 64 RMS=5.70D-07 Max=6.78D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.09D-07 Max=1.44D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 6 RMS=1.86D-08 Max=1.42D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.83D-09 Max=1.66D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035580 -0.000048873 0.000043728 2 6 0.000015650 -0.000002598 0.000016706 3 6 0.000034528 -0.000066605 0.000052275 4 6 0.000025972 -0.000065877 0.000053832 5 1 0.000006528 0.000002413 -0.000000683 6 1 0.000003152 -0.000006638 0.000006380 7 6 0.000065392 -0.000024099 0.000009410 8 6 -0.000096795 0.000002258 0.000040988 9 8 0.000126814 -0.000017716 -0.000000657 10 8 -0.000349882 0.000088473 -0.000087162 11 8 0.000091111 0.000017457 -0.000051726 12 8 0.000032500 -0.000013698 0.000051221 13 6 -0.000102551 0.000001573 0.000027083 14 1 -0.000051714 0.000012994 0.000015414 15 1 0.000000203 0.000015449 -0.000043556 16 1 0.000019392 0.000005427 0.000019725 17 6 0.000110542 0.000078532 -0.000123986 18 1 0.000002562 0.000005095 -0.000006330 19 1 0.000016230 0.000007023 -0.000023382 20 1 0.000006049 0.000020082 -0.000007661 21 1 0.000006164 -0.000005181 0.000004330 22 1 0.000002570 -0.000005492 0.000004053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000349882 RMS 0.000062824 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt137 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 25 Maximum DWI gradient std dev = 0.076377079 at pt 190 Point Number: 137 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17346 NET REACTION COORDINATE UP TO THIS POINT = 23.76379 # OF POINTS ALONG THE PATH = 137 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001412 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 -0.800778 2.475502 0.094439 2 6 0 -1.498076 1.330050 -0.404735 3 6 0 0.516353 0.933993 -0.755674 4 6 0 0.513674 2.054106 0.133097 5 1 0 -2.251519 1.450750 -1.190961 6 1 0 0.277527 1.033172 -1.820745 7 6 0 1.342241 -0.269621 -0.465084 8 6 0 -1.626374 0.067535 0.361596 9 8 0 1.078166 -1.429704 -0.679287 10 8 0 -1.344129 -0.185358 1.509167 11 8 0 2.546282 0.111497 0.088859 12 8 0 -2.201741 -0.863581 -0.479951 13 6 0 -2.219040 -2.237706 -0.003899 14 1 0 -1.204362 -2.642009 -0.117926 15 1 0 -2.546694 -2.279055 1.039811 16 1 0 -2.931058 -2.719250 -0.680618 17 6 0 3.458578 -0.957790 0.463034 18 1 0 4.389640 -0.417401 0.662802 19 1 0 3.069999 -1.451617 1.359410 20 1 0 3.565157 -1.672181 -0.359910 21 1 0 -1.225760 3.445615 0.278338 22 1 0 1.341843 2.383903 0.738841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.430894 0.000000 3 C 2.198585 2.082772 0.000000 4 C 1.380889 2.204690 1.429886 0.000000 5 H 2.192491 1.095626 2.849145 3.124654 0.000000 6 H 2.628876 2.290412 1.096016 2.217109 2.639521 7 C 3.527222 3.260366 1.488362 2.538513 4.049899 8 C 2.559548 1.482453 2.567162 2.928905 2.171295 9 O 4.402240 3.785319 2.430747 3.621539 4.432338 10 O 3.062166 2.446054 3.137490 3.218726 3.284949 11 O 4.097727 4.252686 2.347413 2.811971 5.142998 12 O 3.666346 2.304955 3.270371 4.032642 2.421598 13 C 4.922953 3.661877 4.255257 5.089807 3.874903 14 H 5.137792 3.993217 4.019375 5.006811 4.358740 15 H 5.152452 4.026407 4.788496 5.381846 4.356020 16 H 5.667827 4.304228 5.023590 5.942494 4.255717 17 C 5.483199 5.527716 3.704157 4.225261 6.414200 18 H 5.969285 6.233652 4.340587 4.627315 7.143628 19 H 5.657326 5.631801 4.084829 4.508740 6.576221 20 H 6.039130 5.886571 4.030381 4.841468 6.654100 21 H 1.074965 2.239724 3.226823 2.232269 2.681513 22 H 2.239301 3.237825 2.239922 1.077755 4.184156 6 7 8 9 10 6 H 0.000000 7 C 2.160718 0.000000 8 C 3.052852 3.099960 0.000000 9 O 2.830142 1.208888 3.261855 0.000000 10 O 3.899089 3.334869 1.208526 3.493600 0.000000 11 O 3.105370 1.379064 4.181792 2.262899 4.152192 12 O 3.397376 3.593441 1.380661 3.334370 2.269818 13 C 4.498046 4.094969 2.408106 3.461298 2.695732 14 H 4.313066 3.497703 2.783822 2.644758 2.949933 15 H 5.208632 4.628860 2.610258 4.100769 2.459680 16 H 5.067107 4.930337 3.248782 4.211509 3.705956 17 C 4.393024 2.411195 5.188287 2.682156 4.975645 18 H 5.018131 3.252785 6.043039 3.713734 5.800542 19 H 4.907694 2.776876 5.035810 2.850292 4.594602 20 H 4.501275 2.630511 5.522606 2.519110 5.459412 21 H 3.533541 4.577149 3.402771 5.476665 3.835742 22 H 3.083622 2.913868 3.783938 4.077279 3.795912 11 12 13 14 15 11 O 0.000000 12 O 4.880373 0.000000 13 C 5.313723 1.454354 0.000000 14 H 4.657455 2.070902 1.098196 0.000000 15 H 5.705913 2.105288 1.094713 1.809405 0.000000 16 H 6.213411 2.003916 1.093985 1.817709 1.816972 17 C 1.454533 5.739103 5.838797 4.991705 6.175897 18 H 2.001777 6.704571 6.887137 6.070526 7.191705 19 H 2.081323 5.614292 5.518195 4.676507 5.686303 20 H 2.102618 5.824547 5.822670 4.873134 6.299383 21 H 5.037912 4.482936 5.776366 6.100546 5.924235 22 H 2.652731 4.958688 5.881396 5.698860 6.079019 16 17 18 19 20 16 H 0.000000 17 C 6.725929 0.000000 18 H 7.790758 1.094900 0.000000 19 H 6.463845 1.094691 1.815577 0.000000 20 H 6.587868 1.094966 1.816642 1.802746 0.000000 21 H 6.467860 6.431727 6.826670 6.603420 7.039324 22 H 6.805492 3.965293 4.140308 4.252393 4.754176 21 22 21 H 0.000000 22 H 2.816360 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2900146 0.7594144 0.5542858 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.6507025819 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= -0.006680 -0.013843 0.004367 Rot= 0.999983 0.005809 0.000031 -0.000646 Ang= 0.67 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.151606844488 A.U. after 17 cycles NFock= 16 Conv=0.53D-08 -V/T= 0.9962 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.57D-02 Max=1.34D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.28D-03 Max=3.19D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=6.54D-04 Max=8.84D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.88D-04 Max=3.53D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=4.60D-05 Max=5.64D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=9.43D-06 Max=9.72D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.77D-06 Max=1.82D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 63 RMS=3.93D-07 Max=5.08D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 36 RMS=7.07D-08 Max=8.27D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 4 RMS=1.31D-08 Max=1.17D-07 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=2.09D-09 Max=1.75D-08 NDo= 69 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 0.001138900 0.000794642 0.001973221 2 6 0.005619052 -0.002937401 -0.002551287 3 6 -0.004250991 -0.000366061 -0.000446507 4 6 -0.000118931 0.002513491 0.000245770 5 1 0.000855836 -0.000295534 -0.000507898 6 1 0.000781620 0.000362293 -0.000017231 7 6 -0.001536890 0.000049840 0.000477828 8 6 -0.000453211 -0.000198381 0.000586904 9 8 -0.000053517 -0.000175708 -0.000021941 10 8 -0.000215340 -0.000168838 0.000494264 11 8 -0.001007212 0.000346753 -0.000325591 12 8 -0.000190668 -0.000109164 0.000220437 13 6 -0.000052515 -0.000085872 0.000003555 14 1 -0.000001943 -0.000001479 -0.000003091 15 1 -0.000003433 -0.000016369 0.000000410 16 1 -0.000002333 -0.000011228 0.000000618 17 6 -0.000401753 0.000176785 -0.000225174 18 1 -0.000048023 0.000041949 -0.000025001 19 1 -0.000022790 0.000017760 -0.000013891 20 1 -0.000025033 0.000016176 -0.000016316 21 1 -0.000183352 -0.000255785 0.000576464 22 1 0.000172526 0.000302129 -0.000425543 ------------------------------------------------------------------- Cartesian Forces: Max 0.005619052 RMS 0.001134963 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt138 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000137 at pt 1 Maximum DWI gradient std dev = 0.021747806 at pt 21 Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17349 NET REACTION COORDINATE UP TO THIS POINT = 0.17349 # OF POINTS ALONG THE PATH = 138 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.797515 2.477367 0.099404 2 6 0 -1.484001 1.322579 -0.411056 3 6 0 0.505882 0.932980 -0.756371 4 6 0 0.513054 2.060500 0.133685 5 1 0 -2.227169 1.442090 -1.207457 6 1 0 0.299148 1.044725 -1.827265 7 6 0 1.338405 -0.269477 -0.463853 8 6 0 -1.627472 0.066997 0.363108 9 8 0 1.078056 -1.430028 -0.679332 10 8 0 -1.344553 -0.185674 1.510102 11 8 0 2.544374 0.112150 0.088241 12 8 0 -2.202121 -0.863799 -0.479557 13 6 0 -2.219175 -2.237928 -0.003888 14 1 0 -1.204421 -2.642036 -0.118022 15 1 0 -2.546800 -2.279561 1.039836 16 1 0 -2.931130 -2.719568 -0.680613 17 6 0 3.457566 -0.957346 0.462468 18 1 0 4.388213 -0.416137 0.662060 19 1 0 3.069305 -1.451086 1.359003 20 1 0 3.564406 -1.671702 -0.360401 21 1 0 -1.232125 3.439932 0.295641 22 1 0 1.348140 2.393248 0.727082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.437139 0.000000 3 C 2.194613 2.056858 0.000000 4 C 1.375698 2.197613 1.436507 0.000000 5 H 2.196268 1.095826 2.816423 3.112863 0.000000 6 H 2.639542 2.294007 1.096376 2.218756 2.631413 7 C 3.524850 3.240897 1.491498 2.543040 4.024392 8 C 2.562860 1.482026 2.560148 2.934032 2.171910 9 O 4.403627 3.770007 2.432514 3.628224 4.410498 10 O 3.062859 2.446451 3.132475 3.223435 3.288428 11 O 4.094216 4.235829 2.354269 2.815031 5.120078 12 O 3.670354 2.302311 3.261644 4.037297 2.418179 13 C 4.926032 3.658343 4.248155 5.095143 3.871844 14 H 5.140149 3.985249 4.014146 5.012677 4.348904 15 H 5.154878 4.026169 4.781803 5.387016 4.359263 16 H 5.671760 4.301835 5.015964 5.947649 4.253530 17 C 5.480400 5.511823 3.710976 4.229142 6.392351 18 H 5.964957 6.217524 4.347937 4.629229 7.121192 19 H 5.654346 5.617733 4.090197 4.512988 6.558187 20 H 6.037595 5.869813 4.036797 4.846050 6.629898 21 H 1.074210 2.246341 3.226795 2.230406 2.690871 22 H 2.237161 3.234612 2.245532 1.077130 4.174922 6 7 8 9 10 6 H 0.000000 7 C 2.160110 0.000000 8 C 3.076613 3.097339 0.000000 9 O 2.837049 1.208756 3.263074 0.000000 10 O 3.918374 3.331935 1.208090 3.494435 0.000000 11 O 3.095142 1.380148 4.181136 2.262205 4.151403 12 O 3.422736 3.590097 1.380828 3.334680 2.270246 13 C 4.521334 4.091789 2.407794 3.461309 2.696085 14 H 4.332948 3.494940 2.783760 2.644568 2.950278 15 H 5.231687 4.625617 2.609493 4.100832 2.459859 16 H 5.091110 4.927358 3.248664 4.211471 3.706356 17 C 4.384834 2.412898 5.188137 2.681269 4.975276 18 H 5.005128 3.254306 6.042454 3.712741 5.799732 19 H 4.904604 2.777591 5.035484 2.849618 4.594153 20 H 4.493615 2.632872 5.522874 2.518345 5.459391 21 H 3.548033 4.576480 3.396696 5.477592 3.825255 22 H 3.073042 2.916937 3.794495 4.082693 3.809797 11 12 13 14 15 11 O 0.000000 12 O 4.878944 0.000000 13 C 5.312509 1.454229 0.000000 14 H 4.656346 2.070807 1.098205 0.000000 15 H 5.704898 2.105169 1.094728 1.809421 0.000000 16 H 6.212158 2.003935 1.093990 1.817702 1.816937 17 C 1.455262 5.738312 5.838045 4.990920 6.175275 18 H 2.002022 6.703446 6.886216 6.069655 7.190929 19 H 2.081849 5.613657 5.517663 4.675971 5.685848 20 H 2.103300 5.824066 5.822158 4.872578 6.298968 21 H 5.037767 4.479277 5.770795 6.096083 5.915639 22 H 2.653771 4.966758 5.891336 5.708227 6.091265 16 17 18 19 20 16 H 0.000000 17 C 6.725139 0.000000 18 H 7.789823 1.094918 0.000000 19 H 6.463304 1.094669 1.815590 0.000000 20 H 6.587302 1.094912 1.816735 1.802816 0.000000 21 H 6.463677 6.430948 6.825813 6.599629 7.040306 22 H 6.814296 3.968145 4.139917 4.259182 4.755867 21 22 21 H 0.000000 22 H 2.817704 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2888088 0.7604281 0.5548083 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.6968824104 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= 0.000446 0.000083 -0.000201 Rot= 1.000000 -0.000008 0.000040 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.152394154206 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 0.9962 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.57D-02 Max=1.32D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.28D-03 Max=3.12D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=6.45D-04 Max=7.93D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.88D-04 Max=3.28D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=4.66D-05 Max=5.90D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=9.52D-06 Max=9.74D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.74D-06 Max=1.87D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 64 RMS=3.83D-07 Max=4.61D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 36 RMS=6.81D-08 Max=7.99D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 2 RMS=1.28D-08 Max=9.34D-08 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=1.57D-09 Max=9.57D-09 NDo= 69 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 0.002276447 0.001468334 0.003858132 2 6 0.011200905 -0.005807547 -0.004946069 3 6 -0.008264759 -0.000666489 -0.000682967 4 6 -0.000252217 0.004916876 0.000425942 5 1 0.001642646 -0.000574813 -0.001028484 6 1 0.001466874 0.000722444 -0.000205781 7 6 -0.003044854 0.000127543 0.000949293 8 6 -0.000891743 -0.000429883 0.001149441 9 8 -0.000119909 -0.000328318 -0.000045107 10 8 -0.000456245 -0.000323829 0.000981511 11 8 -0.002015736 0.000689122 -0.000650760 12 8 -0.000399118 -0.000228067 0.000430016 13 6 -0.000111506 -0.000177332 0.000007492 14 1 -0.000003948 -0.000001663 -0.000006672 15 1 -0.000007093 -0.000034159 0.000000956 16 1 -0.000004512 -0.000022506 0.000000974 17 6 -0.000806293 0.000355909 -0.000448779 18 1 -0.000095689 0.000083636 -0.000049630 19 1 -0.000045956 0.000035400 -0.000027614 20 1 -0.000050453 0.000032344 -0.000032846 21 1 -0.000395268 -0.000438287 0.001122630 22 1 0.000378428 0.000601284 -0.000801679 ------------------------------------------------------------------- Cartesian Forces: Max 0.011200905 RMS 0.002233934 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt139 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000936 at pt 13 Maximum DWI gradient std dev = 0.013161963 at pt 23 Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17344 NET REACTION COORDINATE UP TO THIS POINT = 0.34693 # OF POINTS ALONG THE PATH = 139 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.794512 2.479160 0.104313 2 6 0 -1.469625 1.315118 -0.417302 3 6 0 0.495420 0.932133 -0.757052 4 6 0 0.512655 2.066789 0.134210 5 1 0 -2.202723 1.433444 -1.223449 6 1 0 0.320756 1.055896 -1.832895 7 6 0 1.334521 -0.269306 -0.462631 8 6 0 -1.628605 0.066419 0.364581 9 8 0 1.077931 -1.430328 -0.679376 10 8 0 -1.345010 -0.185974 1.511029 11 8 0 2.542426 0.112813 0.087613 12 8 0 -2.202513 -0.864019 -0.479146 13 6 0 -2.219322 -2.238160 -0.003876 14 1 0 -1.204483 -2.642055 -0.118129 15 1 0 -2.546913 -2.280095 1.039859 16 1 0 -2.931203 -2.719907 -0.680607 17 6 0 3.456524 -0.956885 0.461890 18 1 0 4.386751 -0.414853 0.661300 19 1 0 3.068596 -1.450545 1.358583 20 1 0 3.563628 -1.671202 -0.360907 21 1 0 -1.238510 3.434034 0.312625 22 1 0 1.354340 2.402498 0.715324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.443210 0.000000 3 C 2.190700 2.030642 0.000000 4 C 1.370996 2.190573 1.442945 0.000000 5 H 2.199894 1.096042 2.783669 3.101233 0.000000 6 H 2.649959 2.297077 1.096933 2.219962 2.623341 7 C 3.522539 3.221132 1.494734 2.547356 3.998787 8 C 2.566081 1.481845 2.553233 2.939310 2.172604 9 O 4.405033 3.754490 2.434456 3.634733 4.388610 10 O 3.063468 2.446889 3.127544 3.228233 3.291741 11 O 4.090848 4.218652 2.361139 2.817829 5.096998 12 O 3.674199 2.299909 3.253034 4.042026 2.415020 13 C 4.928986 3.654962 4.241209 5.100525 3.868890 14 H 5.142412 3.977313 4.009079 5.018511 4.339114 15 H 5.157196 4.026093 4.775258 5.392269 4.362500 16 H 5.675549 4.299647 5.008491 5.952860 4.251551 17 C 5.477735 5.495628 3.717842 4.232770 6.370332 18 H 5.960791 6.201074 4.355290 4.630873 7.098567 19 H 5.651494 5.603402 4.095644 4.517030 6.539961 20 H 6.036168 5.852771 4.043289 4.850377 6.605575 21 H 1.073457 2.253001 3.226488 2.228849 2.700294 22 H 2.235347 3.231101 2.251135 1.076488 4.165406 6 7 8 9 10 6 H 0.000000 7 C 2.159051 0.000000 8 C 3.099673 3.094690 0.000000 9 O 2.843454 1.208631 3.264266 0.000000 10 O 3.936857 3.328988 1.207672 3.495273 0.000000 11 O 3.084408 1.381238 4.180474 2.261482 4.150607 12 O 3.447549 3.586720 1.380927 3.334983 2.270650 13 C 4.544020 4.088599 2.407445 3.461325 2.696447 14 H 4.352197 3.492157 2.783652 2.644371 2.950633 15 H 5.254054 4.622367 2.608720 4.100898 2.460065 16 H 5.114655 4.924364 3.248507 4.211433 3.706764 17 C 4.376113 2.414623 5.187982 2.680362 4.974910 18 H 4.991635 3.255843 6.041868 3.711723 5.798922 19 H 4.900857 2.778338 5.035168 2.848935 4.593724 20 H 4.485536 2.635257 5.523128 2.517565 5.459375 21 H 3.562317 4.575613 3.390531 5.478319 3.814705 22 H 3.061871 2.920019 3.805029 4.088049 3.823588 11 12 13 14 15 11 O 0.000000 12 O 4.877485 0.000000 13 C 5.311279 1.454108 0.000000 14 H 4.655207 2.070703 1.098217 0.000000 15 H 5.703872 2.105056 1.094741 1.809439 0.000000 16 H 6.210884 2.003971 1.093993 1.817692 1.816898 17 C 1.455992 5.737497 5.837280 4.990112 6.174642 18 H 2.002269 6.702295 6.885281 6.068759 7.190141 19 H 2.082380 5.613007 5.517129 4.675423 5.685392 20 H 2.103981 5.823565 5.821634 4.872000 6.298541 21 H 5.037520 4.475428 5.765063 6.091434 5.906950 22 H 2.654850 4.974745 5.901188 5.717494 6.103424 16 17 18 19 20 16 H 0.000000 17 C 6.724330 0.000000 18 H 7.788866 1.094936 0.000000 19 H 6.462752 1.094645 1.815597 0.000000 20 H 6.586715 1.094859 1.816825 1.802885 0.000000 21 H 6.459312 6.430069 6.824885 6.595779 7.041137 22 H 6.823015 3.971003 4.139553 4.265958 4.757548 21 22 21 H 0.000000 22 H 2.819415 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2876469 0.7614436 0.5553336 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.7463134288 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= 0.000444 0.000076 -0.000191 Rot= 1.000000 -0.000008 0.000040 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.153673511638 A.U. after 14 cycles NFock= 13 Conv=0.42D-08 -V/T= 0.9961 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.57D-02 Max=1.29D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.27D-03 Max=2.96D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=6.35D-04 Max=8.23D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.85D-04 Max=3.44D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=4.67D-05 Max=6.08D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=9.38D-06 Max=9.30D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.69D-06 Max=1.79D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 64 RMS=3.71D-07 Max=4.53D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 36 RMS=6.50D-08 Max=7.86D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 2 RMS=1.23D-08 Max=8.99D-08 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=1.53D-09 Max=7.83D-09 NDo= 69 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 0.003099270 0.002013543 0.005544500 2 6 0.016609053 -0.008449192 -0.007077812 3 6 -0.011916113 -0.000793861 -0.000876695 4 6 -0.000183750 0.007039990 0.000539905 5 1 0.002369509 -0.000829843 -0.001465462 6 1 0.002081830 0.001020623 -0.000322628 7 6 -0.004477034 0.000225047 0.001374187 8 6 -0.001313512 -0.000678677 0.001624990 9 8 -0.000204876 -0.000436290 -0.000062486 10 8 -0.000722711 -0.000441552 0.001412385 11 8 -0.003003062 0.001017431 -0.000962188 12 8 -0.000605108 -0.000337596 0.000644974 13 6 -0.000178035 -0.000272500 0.000013250 14 1 -0.000006175 -0.000001275 -0.000010858 15 1 -0.000011212 -0.000052974 0.000001548 16 1 -0.000006839 -0.000034409 0.000001016 17 6 -0.001211668 0.000539465 -0.000667401 18 1 -0.000142709 0.000123835 -0.000073962 19 1 -0.000068677 0.000052563 -0.000041350 20 1 -0.000076552 0.000049401 -0.000049364 21 1 -0.000591967 -0.000622343 0.001597854 22 1 0.000560338 0.000868614 -0.001144402 ------------------------------------------------------------------- Cartesian Forces: Max 0.016609053 RMS 0.003253517 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt140 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001356 at pt 27 Maximum DWI gradient std dev = 0.007498394 at pt 24 Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17345 NET REACTION COORDINATE UP TO THIS POINT = 0.52038 # OF POINTS ALONG THE PATH = 140 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.791788 2.480854 0.109168 2 6 0 -1.454891 1.307659 -0.423468 3 6 0 0.485011 0.931482 -0.757696 4 6 0 0.512501 2.072963 0.134658 5 1 0 -2.178202 1.424813 -1.238890 6 1 0 0.342108 1.066593 -1.837617 7 6 0 1.330570 -0.269098 -0.461418 8 6 0 -1.629750 0.065793 0.366000 9 8 0 1.077782 -1.430599 -0.679415 10 8 0 -1.345511 -0.186253 1.511950 11 8 0 2.540416 0.113490 0.086973 12 8 0 -2.202922 -0.864243 -0.478715 13 6 0 -2.219486 -2.238408 -0.003862 14 1 0 -1.204551 -2.642063 -0.118248 15 1 0 -2.547038 -2.280669 1.039882 16 1 0 -2.931280 -2.720273 -0.680602 17 6 0 3.455437 -0.956398 0.461294 18 1 0 4.385238 -0.413538 0.660514 19 1 0 3.067862 -1.449988 1.358145 20 1 0 3.562806 -1.670671 -0.361436 21 1 0 -1.244951 3.427912 0.329232 22 1 0 1.360453 2.411635 0.703604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449066 0.000000 3 C 2.186829 2.004105 0.000000 4 C 1.366819 2.183536 1.449148 0.000000 5 H 2.203321 1.096273 2.750932 3.089759 0.000000 6 H 2.660041 2.299377 1.097682 2.220739 2.615102 7 C 3.520256 3.200999 1.498046 2.551430 3.973068 8 C 2.569176 1.481914 2.546434 2.944740 2.173340 9 O 4.406429 3.738716 2.436581 3.641044 4.366671 10 O 3.063963 2.447362 3.122729 3.233141 3.294848 11 O 4.087602 4.201080 2.367966 2.820328 5.073739 12 O 3.677849 2.297773 3.244602 4.046842 2.412105 13 C 4.931787 3.651748 4.234474 5.105963 3.866029 14 H 5.144548 3.969400 4.004215 5.024311 4.329355 15 H 5.159383 4.026199 4.768912 5.397622 4.365711 16 H 5.679162 4.297683 5.001230 5.958136 4.249770 17 C 5.475182 5.479059 3.724709 4.236107 6.348124 18 H 5.956768 6.184226 4.362587 4.632203 7.075734 19 H 5.648749 5.588745 4.101134 4.520838 6.521523 20 H 6.034825 5.835374 4.049820 4.854407 6.581118 21 H 1.072709 2.259669 3.225887 2.227641 2.709681 22 H 2.233895 3.227261 2.256689 1.075834 4.155620 6 7 8 9 10 6 H 0.000000 7 C 2.157556 0.000000 8 C 3.121819 3.091968 0.000000 9 O 2.849318 1.208515 3.265396 0.000000 10 O 3.954400 3.326027 1.207278 3.496116 0.000000 11 O 3.073273 1.382329 4.179763 2.260721 4.149799 12 O 3.471587 3.583303 1.380955 3.335275 2.271029 13 C 4.565901 4.085393 2.407057 3.461344 2.696823 14 H 4.370643 3.489351 2.783482 2.644163 2.951003 15 H 5.275541 4.619109 2.607953 4.100966 2.460303 16 H 5.137519 4.921348 3.248310 4.211394 3.707183 17 C 4.366956 2.416370 5.187783 2.679427 4.974546 18 H 4.977785 3.257391 6.041240 3.710672 5.798110 19 H 4.896510 2.779119 5.034829 2.848236 4.593316 20 H 4.477122 2.637666 5.523324 2.516762 5.459363 21 H 3.576285 4.574529 3.384268 5.478831 3.804094 22 H 3.050240 2.923097 3.815529 4.093336 3.837276 11 12 13 14 15 11 O 0.000000 12 O 4.875984 0.000000 13 C 5.310022 1.453991 0.000000 14 H 4.654027 2.070586 1.098232 0.000000 15 H 5.702826 2.104951 1.094750 1.809459 0.000000 16 H 6.209576 2.004024 1.093994 1.817677 1.816855 17 C 1.456723 5.736649 5.836495 4.989271 6.173991 18 H 2.002518 6.701107 6.884324 6.067828 7.189336 19 H 2.082917 5.612337 5.516586 4.674858 5.684930 20 H 2.104657 5.823032 5.821089 4.871390 6.298094 21 H 5.037171 4.471363 5.759154 6.086582 5.898166 22 H 2.655940 4.982659 5.910953 5.726652 6.115495 16 17 18 19 20 16 H 0.000000 17 C 6.723491 0.000000 18 H 7.787879 1.094950 0.000000 19 H 6.462184 1.094617 1.815598 0.000000 20 H 6.586098 1.094805 1.816910 1.802950 0.000000 21 H 6.454739 6.429096 6.823893 6.591884 7.041811 22 H 6.831652 3.973829 4.139176 4.272681 4.759190 21 22 21 H 0.000000 22 H 2.821543 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2865405 0.7624666 0.5558658 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.8001679810 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= 0.000439 0.000068 -0.000180 Rot= 1.000000 -0.000007 0.000039 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.155394268628 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 0.9961 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.57D-02 Max=1.26D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.26D-03 Max=2.86D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=6.22D-04 Max=8.52D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.80D-04 Max=3.34D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=4.58D-05 Max=6.03D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=9.10D-06 Max=8.74D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.63D-06 Max=1.68D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 64 RMS=3.57D-07 Max=4.44D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 34 RMS=6.12D-08 Max=7.12D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 1 RMS=1.16D-08 Max=8.28D-08 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=1.47D-09 Max=6.16D-09 NDo= 69 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 0.003601730 0.002383053 0.006981185 2 6 0.021654149 -0.010764900 -0.008885200 3 6 -0.015024183 -0.000734706 -0.000998298 4 6 0.000072452 0.008811032 0.000570240 5 1 0.003008914 -0.001052097 -0.001811561 6 1 0.002588334 0.001246043 -0.000367501 7 6 -0.005797240 0.000345924 0.001743073 8 6 -0.001661530 -0.000939203 0.001985764 9 8 -0.000314593 -0.000493676 -0.000072681 10 8 -0.001017889 -0.000520295 0.001788778 11 8 -0.003955572 0.001325886 -0.001252820 12 8 -0.000811264 -0.000439617 0.000860226 13 6 -0.000253944 -0.000370415 0.000021630 14 1 -0.000008746 -0.000000175 -0.000015478 15 1 -0.000015837 -0.000072653 0.000002251 16 1 -0.000009355 -0.000046827 0.000000992 17 6 -0.001616429 0.000729805 -0.000879572 18 1 -0.000188464 0.000162045 -0.000097761 19 1 -0.000091072 0.000069199 -0.000055110 20 1 -0.000103596 0.000067345 -0.000066006 21 1 -0.000770564 -0.000799996 0.001987967 22 1 0.000714700 0.001094228 -0.001440117 ------------------------------------------------------------------- Cartesian Forces: Max 0.021654149 RMS 0.004158149 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt141 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001596 at pt 28 Maximum DWI gradient std dev = 0.005232086 at pt 24 Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17345 NET REACTION COORDINATE UP TO THIS POINT = 0.69383 # OF POINTS ALONG THE PATH = 141 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.789344 2.482417 0.113969 2 6 0 -1.439773 1.300200 -0.429556 3 6 0 0.474706 0.931045 -0.758284 4 6 0 0.512598 2.079023 0.135018 5 1 0 -2.153632 1.416198 -1.253765 6 1 0 0.363011 1.076762 -1.841437 7 6 0 1.326538 -0.268844 -0.460211 8 6 0 -1.630878 0.065112 0.367352 9 8 0 1.077601 -1.430835 -0.679451 10 8 0 -1.346069 -0.186510 1.512870 11 8 0 2.538327 0.114186 0.086316 12 8 0 -2.203355 -0.864473 -0.478260 13 6 0 -2.219671 -2.238673 -0.003844 14 1 0 -1.204628 -2.642060 -0.118382 15 1 0 -2.547177 -2.281290 1.039907 16 1 0 -2.931363 -2.720668 -0.680599 17 6 0 3.454291 -0.955877 0.460674 18 1 0 4.383660 -0.412181 0.659694 19 1 0 3.067094 -1.449409 1.357683 20 1 0 3.561925 -1.670097 -0.361995 21 1 0 -1.251482 3.421551 0.345440 22 1 0 1.366488 2.420645 0.691947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454688 0.000000 3 C 2.182980 1.977263 0.000000 4 C 1.363166 2.176480 1.455087 0.000000 5 H 2.206536 1.096527 2.718279 3.078448 0.000000 6 H 2.669719 2.300731 1.098604 2.221099 2.606543 7 C 3.517965 3.180459 1.501399 2.555245 3.947237 8 C 2.572109 1.482237 2.539760 2.950306 2.174104 9 O 4.407782 3.722657 2.438888 3.647149 4.344687 10 O 3.064318 2.447878 3.118059 3.238172 3.297742 11 O 4.084444 4.183066 2.374687 2.822506 5.050301 12 O 3.681282 2.295918 3.236404 4.051751 2.409427 13 C 4.934411 3.648711 4.227998 5.111465 3.863256 14 H 5.146524 3.961506 3.999590 5.030080 4.319625 15 H 5.161419 4.026504 4.762811 5.403089 4.368893 16 H 5.682577 4.295956 4.994232 5.963483 4.248181 17 C 5.472706 5.462075 3.731522 4.239131 6.325729 18 H 5.952855 6.166935 4.369763 4.633196 7.052693 19 H 5.646077 5.573726 4.106622 4.524399 6.502872 20 H 6.033527 5.817578 4.056341 4.858119 6.556528 21 H 1.071971 2.266319 3.224988 2.226799 2.718965 22 H 2.232820 3.223084 2.262156 1.075176 4.145595 6 7 8 9 10 6 H 0.000000 7 C 2.155650 0.000000 8 C 3.142894 3.089125 0.000000 9 O 2.854627 1.208412 3.266422 0.000000 10 O 3.970918 3.323049 1.206914 3.496969 0.000000 11 O 3.061827 1.383414 4.178954 2.259913 4.148977 12 O 3.494693 3.579839 1.380913 3.335554 2.271381 13 C 4.586841 4.082169 2.406635 3.461366 2.697216 14 H 4.388171 3.486517 2.783237 2.643943 2.951391 15 H 5.296022 4.615838 2.607209 4.101034 2.460580 16 H 5.159546 4.918306 3.248082 4.211349 3.707616 17 C 4.357448 2.418135 5.187492 2.678456 4.974183 18 H 4.963691 3.258945 6.040524 3.709581 5.797295 19 H 4.891622 2.779929 5.034428 2.847514 4.592929 20 H 4.468448 2.640097 5.523413 2.515927 5.459354 21 H 3.589855 4.573212 3.377884 5.479113 3.793408 22 H 3.038260 2.926160 3.825977 4.098547 3.850862 11 12 13 14 15 11 O 0.000000 12 O 4.874430 0.000000 13 C 5.308731 1.453878 0.000000 14 H 4.652795 2.070455 1.098250 0.000000 15 H 5.701754 2.104855 1.094756 1.809482 0.000000 16 H 6.208225 2.004095 1.093993 1.817658 1.816808 17 C 1.457453 5.735757 5.835683 4.988391 6.173318 18 H 2.002767 6.699871 6.883338 6.066854 7.188507 19 H 2.083457 5.611637 5.516029 4.674269 5.684456 20 H 2.105326 5.822457 5.820516 4.870737 6.297620 21 H 5.036711 4.467051 5.753045 6.081504 5.889270 22 H 2.657019 4.990508 5.920634 5.735699 6.127482 16 17 18 19 20 16 H 0.000000 17 C 6.722616 0.000000 18 H 7.786851 1.094961 0.000000 19 H 6.461592 1.094586 1.815592 0.000000 20 H 6.585438 1.094751 1.816989 1.803012 0.000000 21 H 6.449931 6.428021 6.822835 6.587941 7.042316 22 H 6.840212 3.976595 4.138752 4.279320 4.760767 21 22 21 H 0.000000 22 H 2.824118 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2854990 0.7635014 0.5564082 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.8593577570 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= 0.000431 0.000059 -0.000169 Rot= 1.000000 -0.000007 0.000038 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.157493441320 A.U. after 14 cycles NFock= 13 Conv=0.33D-08 -V/T= 0.9960 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.57D-02 Max=1.22D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.24D-03 Max=2.67D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=6.09D-04 Max=8.50D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.73D-04 Max=3.09D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=4.42D-05 Max=5.88D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=8.72D-06 Max=8.19D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.56D-06 Max=1.55D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 63 RMS=3.39D-07 Max=4.16D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 32 RMS=5.67D-08 Max=6.19D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 1 RMS=1.06D-08 Max=8.29D-08 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=1.39D-09 Max=6.12D-09 NDo= 69 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 0.003824419 0.002557855 0.008148161 2 6 0.026193558 -0.012714727 -0.010341492 3 6 -0.017480302 -0.000507643 -0.001038651 4 6 0.000475695 0.010217348 0.000520842 5 1 0.003543531 -0.001236767 -0.002064725 6 1 0.002965231 0.001396427 -0.000351150 7 6 -0.006978137 0.000488604 0.002052480 8 6 -0.001898175 -0.001203116 0.002220237 9 8 -0.000453682 -0.000499288 -0.000075206 10 8 -0.001341980 -0.000559447 0.002109496 11 8 -0.004862405 0.001610929 -0.001517079 12 8 -0.001018315 -0.000534103 0.001070412 13 6 -0.000339483 -0.000469804 0.000033528 14 1 -0.000011792 0.000001581 -0.000020340 15 1 -0.000021002 -0.000092863 0.000003148 16 1 -0.000012209 -0.000059405 0.000000918 17 6 -0.002018531 0.000927650 -0.001084131 18 1 -0.000232545 0.000197917 -0.000120863 19 1 -0.000113192 0.000085284 -0.000068872 20 1 -0.000131674 0.000086199 -0.000082743 21 1 -0.000928656 -0.000967124 0.002287843 22 1 0.000839646 0.001274493 -0.001681815 ------------------------------------------------------------------- Cartesian Forces: Max 0.026193558 RMS 0.004928661 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt142 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001688 at pt 28 Maximum DWI gradient std dev = 0.003962222 at pt 24 Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17345 NET REACTION COORDINATE UP TO THIS POINT = 0.86728 # OF POINTS ALONG THE PATH = 142 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.787167 2.483824 0.118719 2 6 0 -1.424260 1.292732 -0.435566 3 6 0 0.464561 0.930833 -0.758803 4 6 0 0.512944 2.084978 0.135285 5 1 0 -2.129057 1.407605 -1.268065 6 1 0 0.383298 1.086362 -1.844390 7 6 0 1.322417 -0.268539 -0.459005 8 6 0 -1.631956 0.064375 0.368624 9 8 0 1.077380 -1.431033 -0.679482 10 8 0 -1.346694 -0.186743 1.513793 11 8 0 2.536144 0.114905 0.085640 12 8 0 -2.203818 -0.864711 -0.477779 13 6 0 -2.219883 -2.238959 -0.003821 14 1 0 -1.204716 -2.642044 -0.118531 15 1 0 -2.547334 -2.281963 1.039935 16 1 0 -2.931455 -2.721095 -0.680596 17 6 0 3.453072 -0.955312 0.460023 18 1 0 4.382002 -0.410772 0.658830 19 1 0 3.066280 -1.448800 1.357189 20 1 0 3.560970 -1.669470 -0.362592 21 1 0 -1.258127 3.414925 0.361238 22 1 0 1.372452 2.429527 0.680373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460075 0.000000 3 C 2.179139 1.950153 0.000000 4 C 1.360015 2.169397 1.460748 0.000000 5 H 2.209544 1.096808 2.685798 3.067309 0.000000 6 H 2.678933 2.301008 1.099678 2.221070 2.597552 7 C 3.515624 3.159486 1.504755 2.558802 3.921315 8 C 2.574851 1.482809 2.533224 2.955990 2.174886 9 O 4.409055 3.706291 2.441362 3.653048 4.322677 10 O 3.064511 2.448441 3.113568 3.243339 3.300419 11 O 4.081331 4.164581 2.381235 2.824357 5.026698 12 O 3.684481 2.294353 3.228498 4.056760 2.406982 13 C 4.936838 3.645855 4.221825 5.117042 3.860569 14 H 5.148315 3.953628 3.995232 5.035822 4.309929 15 H 5.163289 4.027014 4.756997 5.408684 4.372040 16 H 5.685776 4.294471 4.987545 5.968909 4.246778 17 C 5.470262 5.444644 3.738219 4.241836 6.303160 18 H 5.949009 6.149171 4.376749 4.633840 7.029459 19 H 5.643438 5.558320 4.112058 4.527710 6.484021 20 H 6.032230 5.799352 4.062795 4.861504 6.531820 21 H 1.071246 2.272927 3.223796 2.226322 2.728090 22 H 2.232119 3.218574 2.267505 1.074519 4.135371 6 7 8 9 10 6 H 0.000000 7 C 2.153368 0.000000 8 C 3.162774 3.086118 0.000000 9 O 2.859377 1.208324 3.267304 0.000000 10 O 3.986359 3.320056 1.206584 3.497834 0.000000 11 O 3.050162 1.384486 4.178001 2.259055 4.148137 12 O 3.516743 3.576326 1.380806 3.335815 2.271709 13 C 4.606735 4.078926 2.406183 3.461387 2.697629 14 H 4.404701 3.483655 2.782904 2.643705 2.951803 15 H 5.315406 4.612556 2.606506 4.101100 2.460899 16 H 5.180611 4.915238 3.247830 4.211296 3.708065 17 C 4.347673 2.419909 5.187064 2.677442 4.973820 18 H 4.949459 3.260497 6.039675 3.708441 5.796473 19 H 4.886261 2.780761 5.033923 2.846764 4.592565 20 H 4.459588 2.642540 5.523348 2.515053 5.459346 21 H 3.602954 4.571642 3.371348 5.479142 3.782623 22 H 3.026044 2.929205 3.836353 4.103681 3.864351 11 12 13 14 15 11 O 0.000000 12 O 4.872815 0.000000 13 C 5.307397 1.453771 0.000000 14 H 4.651504 2.070308 1.098271 0.000000 15 H 5.700649 2.104771 1.094760 1.809509 0.000000 16 H 6.206823 2.004183 1.093990 1.817634 1.816758 17 C 1.458178 5.734814 5.834836 4.987462 6.172615 18 H 2.003016 6.698579 6.882315 6.065829 7.187649 19 H 2.083999 5.610900 5.515452 4.673648 5.683966 20 H 2.105986 5.821828 5.819904 4.870033 6.297111 21 H 5.036127 4.462462 5.746707 6.076175 5.880239 22 H 2.658074 4.998302 5.930240 5.744638 6.139393 16 17 18 19 20 16 H 0.000000 17 C 6.721695 0.000000 18 H 7.785776 1.094970 0.000000 19 H 6.460969 1.094553 1.815581 0.000000 20 H 6.584726 1.094697 1.817063 1.803070 0.000000 21 H 6.444857 6.426829 6.821699 6.583938 7.042634 22 H 6.848704 3.979279 4.138254 4.285855 4.762264 21 22 21 H 0.000000 22 H 2.827155 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2845303 0.7645520 0.5569640 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.9246277364 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= 0.000421 0.000050 -0.000159 Rot= 1.000000 -0.000007 0.000037 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.159902716139 A.U. after 14 cycles NFock= 13 Conv=0.27D-08 -V/T= 0.9960 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.57D-02 Max=1.18D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.23D-03 Max=2.39D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.96D-04 Max=8.31D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.64D-04 Max=2.74D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=4.20D-05 Max=5.67D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=8.31D-06 Max=7.59D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.48D-06 Max=1.39D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 63 RMS=3.19D-07 Max=3.78D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 32 RMS=5.17D-08 Max=5.71D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=9.63D-09 Max=8.20D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003832495 0.002538416 0.009047472 2 6 0.030125248 -0.014295490 -0.011444787 3 6 -0.019236367 -0.000150155 -0.001002983 4 6 0.000974175 0.011284142 0.000406678 5 1 0.003964856 -0.001382410 -0.002229490 6 1 0.003208500 0.001476785 -0.000290148 7 6 -0.008000744 0.000647023 0.002303517 8 6 -0.002002184 -0.001461963 0.002329618 9 8 -0.000625224 -0.000455624 -0.000070363 10 8 -0.001692592 -0.000560706 0.002374726 11 8 -0.005714780 0.001871098 -0.001750638 12 8 -0.001225987 -0.000620847 0.001270175 13 6 -0.000433983 -0.000569360 0.000049408 14 1 -0.000015439 0.000003777 -0.000025225 15 1 -0.000026733 -0.000113153 0.000004312 16 1 -0.000015547 -0.000071739 0.000000794 17 6 -0.002415736 0.001132614 -0.001280236 18 1 -0.000274625 0.000231263 -0.000143128 19 1 -0.000135065 0.000100801 -0.000082568 20 1 -0.000160720 0.000105875 -0.000099509 21 1 -0.001065061 -0.001121319 0.002500381 22 1 0.000935513 0.001410973 -0.001868006 ------------------------------------------------------------------- Cartesian Forces: Max 0.030125248 RMS 0.005557575 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt143 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001685 at pt 19 Maximum DWI gradient std dev = 0.003138022 at pt 24 Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17345 NET REACTION COORDINATE UP TO THIS POINT = 1.04074 # OF POINTS ALONG THE PATH = 143 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.785233 2.485048 0.123422 2 6 0 -1.408354 1.285245 -0.441497 3 6 0 0.454632 0.930846 -0.759246 4 6 0 0.513529 2.090843 0.135456 5 1 0 -2.104527 1.399039 -1.281778 6 1 0 0.402836 1.095369 -1.846529 7 6 0 1.318201 -0.268180 -0.457798 8 6 0 -1.632955 0.063577 0.369805 9 8 0 1.077108 -1.431189 -0.679506 10 8 0 -1.347398 -0.186948 1.514721 11 8 0 2.533851 0.115652 0.084945 12 8 0 -2.204317 -0.864959 -0.477268 13 6 0 -2.220124 -2.239268 -0.003791 14 1 0 -1.204820 -2.642015 -0.118694 15 1 0 -2.547512 -2.282695 1.039967 16 1 0 -2.931560 -2.721554 -0.680593 17 6 0 3.451767 -0.954694 0.459336 18 1 0 4.380251 -0.409300 0.657915 19 1 0 3.065411 -1.448156 1.356660 20 1 0 3.559926 -1.668781 -0.363235 21 1 0 -1.264909 3.408006 0.376621 22 1 0 1.378350 2.438290 0.668892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465243 0.000000 3 C 2.175295 1.922831 0.000000 4 C 1.357323 2.162290 1.466135 0.000000 5 H 2.212361 1.097123 2.653590 3.056364 0.000000 6 H 2.687642 2.300126 1.100879 2.220694 2.588055 7 C 3.513191 3.138073 1.508074 2.562116 3.895335 8 C 2.577374 1.483620 2.526842 2.961776 2.175676 9 O 4.410205 3.689605 2.443981 3.658755 4.300665 10 O 3.064523 2.449052 3.109292 3.248654 3.302879 11 O 4.078215 4.145608 2.387541 2.825886 5.002956 12 O 3.687434 2.293079 3.220936 4.061881 2.404762 13 C 4.939054 3.643179 4.215999 5.122705 3.857965 14 H 5.149898 3.945757 3.991168 5.041554 4.300274 15 H 5.164983 4.027730 4.751513 5.414420 4.375146 16 H 5.688749 4.293224 4.981216 5.974424 4.245550 17 C 5.467799 5.426749 3.744733 4.244224 6.280441 18 H 5.945179 6.130916 4.383471 4.634136 7.006057 19 H 5.640782 5.542510 4.117387 4.530778 6.464993 20 H 6.030882 5.780675 4.069120 4.864566 6.507017 21 H 1.070538 2.279475 3.222319 2.226190 2.737006 22 H 2.231774 3.213751 2.272712 1.073866 4.124996 6 7 8 9 10 6 H 0.000000 7 C 2.150752 0.000000 8 C 3.181380 3.082907 0.000000 9 O 2.863578 1.208251 3.268000 0.000000 10 O 4.000707 3.317054 1.206291 3.498714 0.000000 11 O 3.038365 1.385533 4.176856 2.258141 4.147278 12 O 3.537656 3.572766 1.380640 3.336055 2.272010 13 C 4.625517 4.075666 2.405710 3.461405 2.698064 14 H 4.420183 3.480765 2.782474 2.643446 2.952242 15 H 5.333642 4.609263 2.605864 4.101161 2.461264 16 H 5.200626 4.912144 3.247564 4.211231 3.708532 17 C 4.337713 2.421681 5.186453 2.676381 4.973455 18 H 4.935189 3.262035 6.038647 3.707250 5.795646 19 H 4.880496 2.781607 5.033275 2.845981 4.592223 20 H 4.450607 2.644987 5.523081 2.514133 5.459338 21 H 3.615530 4.569799 3.364626 5.478892 3.771706 22 H 3.013703 2.932239 3.846644 4.108745 3.877757 11 12 13 14 15 11 O 0.000000 12 O 4.871131 0.000000 13 C 5.306015 1.453670 0.000000 14 H 4.650146 2.070144 1.098294 0.000000 15 H 5.699507 2.104700 1.094760 1.809538 0.000000 16 H 6.205361 2.004288 1.093985 1.817605 1.816706 17 C 1.458896 5.733809 5.833950 4.986480 6.171877 18 H 2.003262 6.697223 6.881249 6.064747 7.186756 19 H 2.084540 5.610119 5.514849 4.672991 5.683454 20 H 2.106632 5.821136 5.819247 4.869270 6.296560 21 H 5.035400 4.457560 5.740109 6.070561 5.871046 22 H 2.659102 5.006060 5.939787 5.753482 6.151243 16 17 18 19 20 16 H 0.000000 17 C 6.720722 0.000000 18 H 7.784645 1.094975 0.000000 19 H 6.460310 1.094516 1.815563 0.000000 20 H 6.583953 1.094643 1.817133 1.803124 0.000000 21 H 6.439483 6.425498 6.820468 6.579852 7.042740 22 H 6.857145 3.981872 4.137668 4.292279 4.763674 21 22 21 H 0.000000 22 H 2.830652 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2836411 0.7656213 0.5575355 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.9965565387 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= 0.000407 0.000041 -0.000149 Rot= 1.000000 -0.000007 0.000036 -0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.162553306031 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9959 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.57D-02 Max=1.12D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.22D-03 Max=2.07D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.84D-04 Max=8.04D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.56D-04 Max=2.30D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.98D-05 Max=5.43D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=7.88D-06 Max=6.83D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.40D-06 Max=1.23D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 62 RMS=2.96D-07 Max=3.36D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 30 RMS=4.63D-08 Max=5.13D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=8.54D-09 Max=7.97D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003695308 0.002338360 0.009694940 2 6 0.033378563 -0.015524254 -0.012208195 3 6 -0.020285274 0.000293024 -0.000905989 4 6 0.001518293 0.012055266 0.000246597 5 1 0.004271255 -0.001489883 -0.002314931 6 1 0.003326658 0.001496517 -0.000202054 7 6 -0.008853038 0.000812681 0.002499795 8 6 -0.001965663 -0.001709111 0.002323854 9 8 -0.000830953 -0.000367983 -0.000058832 10 8 -0.002065388 -0.000527310 0.002586004 11 8 -0.006505419 0.002106394 -0.001950096 12 8 -0.001433146 -0.000699815 0.001454582 13 6 -0.000536247 -0.000667774 0.000069392 14 1 -0.000019781 0.000006111 -0.000029913 15 1 -0.000033040 -0.000133019 0.000005746 16 1 -0.000019503 -0.000083432 0.000000622 17 6 -0.002805542 0.001343518 -0.001467178 18 1 -0.000314440 0.000261979 -0.000164430 19 1 -0.000156684 0.000115729 -0.000096103 20 1 -0.000190560 0.000126207 -0.000116221 21 1 -0.001179346 -0.001261523 0.002633428 22 1 0.001003946 0.001508320 -0.002001016 ------------------------------------------------------------------- Cartesian Forces: Max 0.033378563 RMS 0.006044541 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt144 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001631 at pt 19 Maximum DWI gradient std dev = 0.002589018 at pt 47 Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17345 NET REACTION COORDINATE UP TO THIS POINT = 1.21419 # OF POINTS ALONG THE PATH = 144 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.783513 2.486064 0.128082 2 6 0 -1.392069 1.277725 -0.447344 3 6 0 0.444984 0.931082 -0.759609 4 6 0 0.514343 2.096644 0.135532 5 1 0 -2.080098 1.390501 -1.294904 6 1 0 0.421530 1.103776 -1.847928 7 6 0 1.313887 -0.267765 -0.456585 8 6 0 -1.633843 0.062717 0.370886 9 8 0 1.076774 -1.431297 -0.679524 10 8 0 -1.348193 -0.187123 1.515657 11 8 0 2.531433 0.116431 0.084229 12 8 0 -2.204857 -0.865218 -0.476728 13 6 0 -2.220400 -2.239604 -0.003753 14 1 0 -1.204944 -2.641976 -0.118873 15 1 0 -2.547716 -2.283490 1.040006 16 1 0 -2.931683 -2.722049 -0.680592 17 6 0 3.450362 -0.954014 0.458606 18 1 0 4.378392 -0.407755 0.656940 19 1 0 3.064476 -1.447470 1.356087 20 1 0 3.558778 -1.668020 -0.363931 21 1 0 -1.271844 3.400760 0.391597 22 1 0 1.384186 2.446956 0.657510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470217 0.000000 3 C 2.171444 1.895372 0.000000 4 C 1.355041 2.155176 1.471266 0.000000 5 H 2.215012 1.097479 2.621764 3.045638 0.000000 6 H 2.695823 2.298051 1.102186 2.220026 2.578021 7 C 3.510626 3.116219 1.511307 2.565210 3.869336 8 C 2.579656 1.484654 2.520634 2.967651 2.176468 9 O 4.411191 3.672587 2.446713 3.664288 4.278678 10 O 3.064336 2.449709 3.105269 3.254132 3.305123 11 O 4.075040 4.126142 2.393531 2.827105 4.979105 12 O 3.690135 2.292092 3.213778 4.067128 2.402758 13 C 4.941048 3.640673 4.210562 5.128476 3.855440 14 H 5.151250 3.937888 3.987423 5.047295 4.290666 15 H 5.166494 4.028645 4.746402 5.420318 4.378205 16 H 5.691487 4.292203 4.975288 5.980046 4.244484 17 C 5.465261 5.408377 3.750991 4.246303 6.257599 18 H 5.941308 6.112161 4.389851 4.634086 6.982515 19 H 5.638059 5.526287 4.122550 4.533616 6.445811 20 H 6.029426 5.761533 4.075243 4.867313 6.482144 21 H 1.069849 2.285947 3.220571 2.226377 2.745669 22 H 2.231758 3.208644 2.277762 1.073222 4.114521 6 7 8 9 10 6 H 0.000000 7 C 2.147851 0.000000 8 C 3.198671 3.079454 0.000000 9 O 2.867247 1.208193 3.268468 0.000000 10 O 4.013981 3.314048 1.206034 3.499608 0.000000 11 O 3.026512 1.386545 4.175474 2.257169 4.146399 12 O 3.557391 3.569161 1.380423 3.336267 2.272286 13 C 4.643163 4.072393 2.405220 3.461414 2.698524 14 H 4.434603 3.477849 2.781938 2.643163 2.952713 15 H 5.350716 4.605964 2.605297 4.101213 2.461677 16 H 5.219545 4.909027 3.247294 4.211149 3.709017 17 C 4.327635 2.423435 5.185612 2.675268 4.973088 18 H 4.920960 3.263545 6.037395 3.706002 5.794812 19 H 4.874396 2.782453 5.032443 2.845159 4.591904 20 H 4.441557 2.647420 5.522564 2.513161 5.459329 21 H 3.627551 4.567657 3.357678 5.478328 3.760617 22 H 3.001343 2.935279 3.856844 4.113758 3.891103 11 12 13 14 15 11 O 0.000000 12 O 4.869368 0.000000 13 C 5.304579 1.453576 0.000000 14 H 4.648718 2.069965 1.098320 0.000000 15 H 5.698323 2.104645 1.094758 1.809572 0.000000 16 H 6.203834 2.004410 1.093978 1.817571 1.816651 17 C 1.459603 5.732734 5.833015 4.985436 6.171100 18 H 2.003503 6.695792 6.880134 6.063602 7.185826 19 H 2.085076 5.609286 5.514214 4.672291 5.682916 20 H 2.107261 5.820370 5.818534 4.868439 6.295960 21 H 5.034502 4.452310 5.733216 6.064628 5.861653 22 H 2.660108 5.013803 5.949299 5.762256 6.163058 16 17 18 19 20 16 H 0.000000 17 C 6.719689 0.000000 18 H 7.783453 1.094977 0.000000 19 H 6.459608 1.094477 1.815541 0.000000 20 H 6.583110 1.094589 1.817198 1.803175 0.000000 21 H 6.433774 6.424000 6.819117 6.575655 7.042603 22 H 6.865556 3.984375 4.136985 4.298598 4.764999 21 22 21 H 0.000000 22 H 2.834598 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2828365 0.7667118 0.5581249 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.0755699053 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= 0.000391 0.000031 -0.000140 Rot= 1.000000 -0.000007 0.000034 -0.000003 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.165378676101 A.U. after 13 cycles NFock= 12 Conv=0.90D-08 -V/T= 0.9958 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.57D-02 Max=1.06D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.21D-03 Max=2.04D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.73D-04 Max=7.72D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.47D-04 Max=1.78D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.76D-05 Max=5.17D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=7.46D-06 Max=6.22D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.31D-06 Max=1.06D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 61 RMS=2.73D-07 Max=2.94D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 28 RMS=4.11D-08 Max=4.47D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=7.43D-09 Max=7.53D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003473721 0.001978370 0.010113042 2 6 0.035904089 -0.016425082 -0.012652113 3 6 -0.020643229 0.000778237 -0.000767215 4 6 0.002067748 0.012578514 0.000058350 5 1 0.004466088 -0.001561612 -0.002331868 6 1 0.003335922 0.001466980 -0.000102758 7 6 -0.009527759 0.000976065 0.002645770 8 6 -0.001790815 -0.001940354 0.002217431 9 8 -0.001071500 -0.000243461 -0.000041333 10 8 -0.002454630 -0.000463352 0.002746030 11 8 -0.007227825 0.002317564 -0.002112612 12 8 -0.001637913 -0.000771272 0.001619424 13 6 -0.000644804 -0.000763754 0.000093263 14 1 -0.000024904 0.000008235 -0.000034205 15 1 -0.000039934 -0.000151950 0.000007461 16 1 -0.000024184 -0.000094143 0.000000414 17 6 -0.003185201 0.001558697 -0.001644218 18 1 -0.000351728 0.000289973 -0.000184634 19 1 -0.000177986 0.000130032 -0.000109374 20 1 -0.000220954 0.000146999 -0.000132774 21 1 -0.001271451 -0.001387414 0.002697145 22 1 0.001047250 0.001572730 -0.002085226 ------------------------------------------------------------------- Cartesian Forces: Max 0.035904089 RMS 0.006392702 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt145 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001560 at pt 29 Maximum DWI gradient std dev = 0.002207150 at pt 47 Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17345 NET REACTION COORDINATE UP TO THIS POINT = 1.38764 # OF POINTS ALONG THE PATH = 145 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.781976 2.486847 0.132705 2 6 0 -1.375431 1.270154 -0.453102 3 6 0 0.435689 0.931534 -0.759892 4 6 0 0.515376 2.102409 0.135516 5 1 0 -2.055824 1.381990 -1.307445 6 1 0 0.439324 1.111587 -1.848675 7 6 0 1.309472 -0.267295 -0.455364 8 6 0 -1.634589 0.061788 0.371857 9 8 0 1.076366 -1.431354 -0.679535 10 8 0 -1.349091 -0.187265 1.516604 11 8 0 2.528875 0.117248 0.083492 12 8 0 -2.205445 -0.865490 -0.476155 13 6 0 -2.220716 -2.239969 -0.003705 14 1 0 -1.205094 -2.641928 -0.119067 15 1 0 -2.547951 -2.284353 1.040053 16 1 0 -2.931828 -2.722579 -0.680592 17 6 0 3.448842 -0.953262 0.457826 18 1 0 4.376410 -0.406127 0.655897 19 1 0 3.063462 -1.446735 1.355467 20 1 0 3.557510 -1.667175 -0.364688 21 1 0 -1.278950 3.393143 0.406182 22 1 0 1.389964 2.455563 0.646223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475025 0.000000 3 C 2.167587 1.867870 0.000000 4 C 1.353115 2.148085 1.476162 0.000000 5 H 2.217527 1.097881 2.590436 3.035161 0.000000 6 H 2.703475 2.294800 1.103576 2.219128 2.567452 7 C 3.507887 3.093939 1.514405 2.568117 3.843357 8 C 2.581676 1.485890 2.514630 2.973607 2.177252 9 O 4.411968 3.655233 2.449523 3.669673 4.256734 10 O 3.063931 2.450410 3.101546 3.259793 3.307157 11 O 4.071750 4.106182 2.399122 2.828029 4.955173 12 O 3.692578 2.291382 3.207084 4.072521 2.400957 13 C 4.942810 3.638328 4.205560 5.134377 3.852988 14 H 5.152354 3.930011 3.984025 5.053074 4.281110 15 H 5.167814 4.029744 4.741712 5.426402 4.381211 16 H 5.693983 4.291392 4.969809 5.985796 4.243562 17 C 5.462588 5.389525 3.756911 4.248086 6.234655 18 H 5.937337 6.092904 4.395803 4.633696 6.958858 19 H 5.635211 5.509645 4.127481 4.536237 6.426498 20 H 6.027804 5.741918 4.081083 4.869758 6.457221 21 H 1.069180 2.292325 3.218576 2.226849 2.754048 22 H 2.232040 3.203298 2.282645 1.072588 4.104002 6 7 8 9 10 6 H 0.000000 7 C 2.144712 0.000000 8 C 3.214647 3.075725 0.000000 9 O 2.870411 1.208149 3.268665 0.000000 10 O 4.026233 3.311046 1.205813 3.500518 0.000000 11 O 3.014665 1.387509 4.173806 2.256138 4.145499 12 O 3.575954 3.565517 1.380162 3.336443 2.272537 13 C 4.659684 4.069112 2.404720 3.461409 2.699012 14 H 4.447980 3.474913 2.781286 2.642853 2.953223 15 H 5.366654 4.602663 2.604822 4.101251 2.462142 16 H 5.237358 4.905892 3.247026 4.211043 3.709521 17 C 4.317493 2.425154 5.184495 2.674098 4.972718 18 H 4.906831 3.265009 6.035871 3.704695 5.793970 19 H 4.868022 2.783284 5.031383 2.844296 4.591608 20 H 4.432473 2.649823 5.521748 2.512133 5.459316 21 H 3.639003 4.565193 3.350460 5.477414 3.749304 22 H 2.989064 2.938354 3.866957 4.118750 3.904424 11 12 13 14 15 11 O 0.000000 12 O 4.867521 0.000000 13 C 5.303083 1.453491 0.000000 14 H 4.647215 2.069770 1.098348 0.000000 15 H 5.697092 2.104607 1.094752 1.809609 0.000000 16 H 6.202235 2.004547 1.093970 1.817533 1.816596 17 C 1.460293 5.731578 5.832025 4.984327 6.170277 18 H 2.003735 6.694280 6.878963 6.062389 7.184851 19 H 2.085605 5.608393 5.513539 4.671542 5.682345 20 H 2.107871 5.819516 5.817757 4.867532 6.295304 21 H 5.033402 4.446669 5.725983 6.058335 5.852018 22 H 2.661109 5.021563 5.958812 5.770997 6.174875 16 17 18 19 20 16 H 0.000000 17 C 6.718588 0.000000 18 H 7.782192 1.094976 0.000000 19 H 6.458856 1.094437 1.815515 0.000000 20 H 6.582187 1.094537 1.817260 1.803222 0.000000 21 H 6.427686 6.422298 6.817617 6.571309 7.042186 22 H 6.873972 3.986798 4.136209 4.304829 4.766252 21 22 21 H 0.000000 22 H 2.838975 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2821211 0.7678252 0.5587343 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.1619650841 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= 0.000374 0.000022 -0.000132 Rot= 1.000000 -0.000006 0.000033 -0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.168315704102 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9958 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.57D-02 Max=1.08D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.21D-03 Max=2.06D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.62D-04 Max=7.37D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.38D-04 Max=1.56D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.53D-05 Max=4.89D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=7.05D-06 Max=6.03D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.23D-06 Max=8.93D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 57 RMS=2.51D-07 Max=2.53D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 27 RMS=3.67D-08 Max=3.79D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=6.50D-09 Max=6.83D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003214942 0.001481738 0.010326077 2 6 0.037666000 -0.017020802 -0.012798709 3 6 -0.020337374 0.001267709 -0.000607747 4 6 0.002593396 0.012896933 -0.000144081 5 1 0.004555630 -0.001600765 -0.002291638 6 1 0.003256301 0.001399790 -0.000005168 7 6 -0.010020481 0.001128072 0.002745539 8 6 -0.001486853 -0.002153952 0.002026932 9 8 -0.001346697 -0.000090492 -0.000018429 10 8 -0.002853633 -0.000373267 0.002858146 11 8 -0.007875553 0.002505475 -0.002235541 12 8 -0.001837833 -0.000835939 0.001761275 13 6 -0.000758120 -0.000856088 0.000120605 14 1 -0.000030871 0.000009787 -0.000037924 15 1 -0.000047422 -0.000169460 0.000009430 16 1 -0.000029681 -0.000103589 0.000000193 17 6 -0.003551555 0.001776196 -0.001810436 18 1 -0.000386194 0.000315111 -0.000203585 19 1 -0.000198853 0.000143648 -0.000122267 20 1 -0.000251617 0.000168040 -0.000149051 21 1 -0.001341419 -0.001498906 0.002702210 22 1 0.001067887 0.001610761 -0.002125833 ------------------------------------------------------------------- Cartesian Forces: Max 0.037666000 RMS 0.006606494 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt146 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001490 at pt 29 Maximum DWI gradient std dev = 0.001916306 at pt 71 Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17345 NET REACTION COORDINATE UP TO THIS POINT = 1.56110 # OF POINTS ALONG THE PATH = 146 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.780587 2.487369 0.137300 2 6 0 -1.358473 1.262518 -0.458763 3 6 0 0.426831 0.932193 -0.760102 4 6 0 0.516618 2.108173 0.135408 5 1 0 -2.031751 1.373500 -1.319410 6 1 0 0.456203 1.118822 -1.848863 7 6 0 1.304957 -0.266768 -0.454130 8 6 0 -1.635161 0.060785 0.372710 9 8 0 1.075867 -1.431356 -0.679536 10 8 0 -1.350107 -0.187371 1.517565 11 8 0 2.526159 0.118110 0.082734 12 8 0 -2.206089 -0.865778 -0.475550 13 6 0 -2.221077 -2.240368 -0.003644 14 1 0 -1.205274 -2.641875 -0.119275 15 1 0 -2.548223 -2.285289 1.040110 16 1 0 -2.932002 -2.723147 -0.680592 17 6 0 3.447189 -0.952426 0.456989 18 1 0 4.374290 -0.404402 0.654776 19 1 0 3.062358 -1.445943 1.354790 20 1 0 3.556101 -1.666233 -0.365518 21 1 0 -1.286242 3.385104 0.420405 22 1 0 1.395692 2.464162 0.635019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479697 0.000000 3 C 2.163738 1.840443 0.000000 4 C 1.351494 2.141060 1.480854 0.000000 5 H 2.219937 1.098332 2.559727 3.024967 0.000000 6 H 2.710612 2.290431 1.105031 2.218062 2.556383 7 C 3.504933 3.071253 1.517311 2.570871 3.817434 8 C 2.583414 1.487302 2.508870 2.979642 2.178020 9 O 4.412488 3.637542 2.452367 3.674936 4.234849 10 O 3.063286 2.451147 3.098177 3.265662 3.308985 11 O 4.068284 4.085738 2.404222 2.828671 4.931182 12 O 3.694758 2.290934 3.200927 4.078086 2.399345 13 C 4.944328 3.636129 4.201047 5.140440 3.850601 14 H 5.153187 3.922118 3.981004 5.058926 4.271606 15 H 5.168933 4.031012 4.737499 5.432701 4.384155 16 H 5.696228 4.290772 4.964835 5.991702 4.242765 17 C 5.459715 5.370192 3.762402 4.249580 6.211627 18 H 5.933201 6.073150 4.401227 4.632969 6.935106 19 H 5.632181 5.492585 4.132107 4.538659 6.407070 20 H 6.025952 5.721828 4.086545 4.871911 6.432260 21 H 1.068533 2.298592 3.216362 2.227573 2.762117 22 H 2.232588 3.197769 2.287353 1.071965 4.093495 6 7 8 9 10 6 H 0.000000 7 C 2.141383 0.000000 8 C 3.229339 3.071685 0.000000 9 O 2.873102 1.208120 3.268544 0.000000 10 O 4.037541 3.308058 1.205625 3.501443 0.000000 11 O 3.002867 1.388413 4.171805 2.255049 4.144575 12 O 3.593386 3.561841 1.379863 3.336574 2.272762 13 C 4.675128 4.065827 2.404214 3.461384 2.699530 14 H 4.460361 3.471962 2.780508 2.642509 2.953779 15 H 5.381515 4.599366 2.604451 4.101270 2.462662 16 H 5.254095 4.902744 3.246770 4.210908 3.710047 17 C 4.307322 2.426814 5.183048 2.672869 4.972342 18 H 4.892833 3.266408 6.034025 3.703324 5.793119 19 H 4.861425 2.784081 5.030050 2.843385 4.591335 20 H 4.423371 2.652170 5.520578 2.511042 5.459296 21 H 3.649894 4.562378 3.342920 5.476104 3.737702 22 H 2.976953 2.941506 3.876996 4.123761 3.917771 11 12 13 14 15 11 O 0.000000 12 O 4.865582 0.000000 13 C 5.301522 1.453416 0.000000 14 H 4.645634 2.069561 1.098378 0.000000 15 H 5.695809 2.104589 1.094744 1.809651 0.000000 16 H 6.200559 2.004698 1.093960 1.817490 1.816541 17 C 1.460962 5.730330 5.830971 4.983145 6.169401 18 H 2.003955 6.692674 6.877729 6.061103 7.183829 19 H 2.086120 5.607430 5.512817 4.670740 5.681738 20 H 2.108456 5.818562 5.816904 4.866540 6.294584 21 H 5.032064 4.440591 5.718363 6.051635 5.842087 22 H 2.662130 5.029382 5.968376 5.779758 6.186748 16 17 18 19 20 16 H 0.000000 17 C 6.717412 0.000000 18 H 7.780854 1.094973 0.000000 19 H 6.458048 1.094395 1.815487 0.000000 20 H 6.581172 1.094485 1.817319 1.803266 0.000000 21 H 6.421172 6.420348 6.815930 6.566766 7.041446 22 H 6.882437 3.989162 4.135347 4.311006 4.767453 21 22 21 H 0.000000 22 H 2.843758 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2814989 0.7689633 0.5593652 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.2559308438 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= 0.000355 0.000013 -0.000125 Rot= 1.000000 -0.000006 0.000031 -0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.171304946722 A.U. after 13 cycles NFock= 12 Conv=0.61D-08 -V/T= 0.9957 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.57D-02 Max=1.10D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.20D-03 Max=2.10D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.52D-04 Max=7.01D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.29D-04 Max=1.51D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.32D-05 Max=4.60D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=6.66D-06 Max=5.82D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.15D-06 Max=7.32D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 58 RMS=2.31D-07 Max=2.16D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 25 RMS=3.37D-08 Max=3.12D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=5.90D-09 Max=5.86D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002952004 0.000871804 0.010357510 2 6 0.038637663 -0.017329064 -0.012669468 3 6 -0.019399505 0.001731805 -0.000448226 4 6 0.003076111 0.013044905 -0.000351422 5 1 0.004547780 -0.001610724 -0.002205038 6 1 0.003108806 0.001305837 0.000081162 7 6 -0.010328005 0.001260227 0.002802165 8 6 -0.001067938 -0.002350130 0.001769293 9 8 -0.001655758 0.000081876 0.000009648 10 8 -0.003254971 -0.000261647 0.002926123 11 8 -0.008441541 0.002670696 -0.002316155 12 8 -0.002029916 -0.000895056 0.001877448 13 6 -0.000874721 -0.000943695 0.000150829 14 1 -0.000037739 0.000010400 -0.000040916 15 1 -0.000055506 -0.000185092 0.000011609 16 1 -0.000036062 -0.000111556 0.000000001 17 6 -0.003900872 0.001993839 -0.001964618 18 1 -0.000417481 0.000337182 -0.000221098 19 1 -0.000219108 0.000156477 -0.000134649 20 1 -0.000282235 0.000189103 -0.000164913 21 1 -0.001389160 -0.001595823 0.002658765 22 1 0.001068157 0.001628637 -0.002128048 ------------------------------------------------------------------- Cartesian Forces: Max 0.038637663 RMS 0.006690729 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt147 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001430 at pt 29 Maximum DWI gradient std dev = 0.001701578 at pt 71 Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17345 NET REACTION COORDINATE UP TO THIS POINT = 1.73455 # OF POINTS ALONG THE PATH = 147 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.779314 2.487600 0.141877 2 6 0 -1.341239 1.254799 -0.464317 3 6 0 0.418510 0.933053 -0.760247 4 6 0 0.518069 2.113974 0.135206 5 1 0 -2.007922 1.365016 -1.330817 6 1 0 0.472189 1.125509 -1.848589 7 6 0 1.300341 -0.266188 -0.452879 8 6 0 -1.635526 0.059697 0.373437 9 8 0 1.075260 -1.431299 -0.679528 10 8 0 -1.351258 -0.187437 1.518543 11 8 0 2.523266 0.119024 0.081956 12 8 0 -2.206795 -0.866086 -0.474910 13 6 0 -2.221492 -2.240806 -0.003570 14 1 0 -1.205494 -2.641822 -0.119497 15 1 0 -2.548539 -2.286303 1.040179 16 1 0 -2.932212 -2.723753 -0.680594 17 6 0 3.445384 -0.951494 0.456085 18 1 0 4.372010 -0.402567 0.653565 19 1 0 3.061148 -1.445085 1.354048 20 1 0 3.554530 -1.665179 -0.366431 21 1 0 -1.293737 3.376580 0.434308 22 1 0 1.401374 2.472824 0.623879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484260 0.000000 3 C 2.159914 1.813233 0.000000 4 C 1.350127 2.134159 1.485370 0.000000 5 H 2.222273 1.098834 2.529766 3.015094 0.000000 6 H 2.717261 2.285048 1.106530 2.216892 2.544878 7 C 3.501721 3.048192 1.519960 2.573512 3.791596 8 C 2.584847 1.488860 2.503409 2.985763 2.178765 9 O 4.412699 3.619516 2.455197 3.680110 4.213023 10 O 3.062377 2.451913 3.095232 3.271773 3.310615 11 O 4.064577 4.064824 2.408723 2.829042 4.907147 12 O 3.696665 2.290731 3.195394 4.083856 2.397903 13 C 4.945589 3.634059 4.197088 5.146703 3.848265 14 H 5.153728 3.914202 3.978402 5.064893 4.262151 15 H 5.169841 4.032429 4.733832 5.439255 4.387028 16 H 5.698213 4.290320 4.960435 5.997797 4.242067 17 C 5.456571 5.350385 3.767352 4.250791 6.188520 18 H 5.928831 6.052911 4.406008 4.631904 6.911270 19 H 5.628900 5.475110 4.136341 4.540895 6.387537 20 H 6.023799 5.701263 4.091518 4.873780 6.407261 21 H 1.067910 2.304721 3.213966 2.228514 2.769859 22 H 2.233371 3.192128 2.291882 1.071355 4.083059 6 7 8 9 10 6 H 0.000000 7 C 2.137911 0.000000 8 C 3.242811 3.067297 0.000000 9 O 2.875355 1.208103 3.268052 0.000000 10 O 4.048008 3.305099 1.205467 3.502384 0.000000 11 O 2.991143 1.389238 4.169417 2.253903 4.143626 12 O 3.609765 3.558140 1.379534 3.336648 2.272963 13 C 4.689572 4.062548 2.403706 3.461328 2.700085 14 H 4.471819 3.469004 2.779589 2.642128 2.954391 15 H 5.395391 4.596081 2.604199 4.101261 2.463240 16 H 5.269818 4.899590 3.246532 4.210733 3.710595 17 C 4.297133 2.428388 5.181215 2.671576 4.971958 18 H 4.878975 3.267716 6.031803 3.701889 5.792259 19 H 4.854642 2.784820 5.028391 2.842424 4.591085 20 H 4.414245 2.654433 5.518993 2.509882 5.459267 21 H 3.660251 4.559177 3.335002 5.474347 3.725734 22 H 2.965087 2.944792 3.886987 4.128849 3.931208 11 12 13 14 15 11 O 0.000000 12 O 4.863540 0.000000 13 C 5.299890 1.453352 0.000000 14 H 4.643975 2.069338 1.098410 0.000000 15 H 5.694471 2.104590 1.094734 1.809700 0.000000 16 H 6.198799 2.004860 1.093948 1.817443 1.816487 17 C 1.461602 5.728976 5.829844 4.981884 6.168468 18 H 2.004157 6.690962 6.876424 6.059739 7.182752 19 H 2.086617 5.606385 5.512040 4.669877 5.681087 20 H 2.109012 5.817489 5.815964 4.865453 6.293790 21 H 5.030441 4.434024 5.710297 6.044473 5.831797 22 H 2.663212 5.037315 5.978056 5.788607 6.198743 16 17 18 19 20 16 H 0.000000 17 C 6.716150 0.000000 18 H 7.779431 1.094968 0.000000 19 H 6.457176 1.094352 1.815455 0.000000 20 H 6.580053 1.094436 1.817375 1.803306 0.000000 21 H 6.414178 6.418096 6.814009 6.561966 7.040327 22 H 6.891011 3.991501 4.134420 4.317176 4.768633 21 22 21 H 0.000000 22 H 2.848918 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2809740 0.7701270 0.5600194 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.3575631391 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= 0.000334 0.000005 -0.000120 Rot= 1.000000 -0.000006 0.000029 -0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.174290587070 A.U. after 13 cycles NFock= 12 Conv=0.48D-08 -V/T= 0.9956 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.08D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.19D-03 Max=2.00D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.43D-04 Max=6.63D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.22D-04 Max=1.44D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.11D-05 Max=4.31D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=6.30D-06 Max=5.59D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.08D-06 Max=6.47D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 57 RMS=2.13D-07 Max=1.84D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 23 RMS=3.10D-08 Max=2.43D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=5.30D-09 Max=4.72D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002705839 0.000170854 0.010228713 2 6 0.038800882 -0.017361376 -0.012284705 3 6 -0.017865308 0.002149733 -0.000307704 4 6 0.003504255 0.013047207 -0.000558870 5 1 0.004451220 -0.001594745 -0.002081826 6 1 0.002913700 0.001194870 0.000149845 7 6 -0.010447256 0.001365012 0.002817320 8 6 -0.000551903 -0.002530527 0.001461110 9 8 -0.001997383 0.000264180 0.000043078 10 8 -0.003650551 -0.000133183 0.002953883 11 8 -0.008917465 0.002813165 -0.002351389 12 8 -0.002210689 -0.000950451 0.001965887 13 6 -0.000993206 -0.001025680 0.000183232 14 1 -0.000045561 0.000009700 -0.000043043 15 1 -0.000064189 -0.000198430 0.000013939 16 1 -0.000043392 -0.000117896 -0.000000116 17 6 -0.004228608 0.002209150 -0.002105085 18 1 -0.000445127 0.000355870 -0.000236936 19 1 -0.000238486 0.000168376 -0.000146390 20 1 -0.000312452 0.000209951 -0.000180197 21 1 -0.001414335 -0.001677676 0.002575960 22 1 0.001050014 0.001631894 -0.002096706 ------------------------------------------------------------------- Cartesian Forces: Max 0.038800882 RMS 0.006650696 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt148 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001379 at pt 29 Maximum DWI gradient std dev = 0.001555627 at pt 71 Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17345 NET REACTION COORDINATE UP TO THIS POINT = 1.90800 # OF POINTS ALONG THE PATH = 148 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.778126 2.487501 0.146449 2 6 0 -1.323785 1.246980 -0.469748 3 6 0 0.410852 0.934108 -0.760341 4 6 0 0.519730 2.119854 0.134906 5 1 0 -1.984375 1.356521 -1.341684 6 1 0 0.487341 1.131690 -1.847951 7 6 0 1.295626 -0.265557 -0.451606 8 6 0 -1.635647 0.058510 0.374030 9 8 0 1.074519 -1.431178 -0.679507 10 8 0 -1.352562 -0.187459 1.519543 11 8 0 2.520174 0.119999 0.081159 12 8 0 -2.207574 -0.866418 -0.474232 13 6 0 -2.221967 -2.241287 -0.003480 14 1 0 -1.205763 -2.641776 -0.119733 15 1 0 -2.548910 -2.287401 1.040261 16 1 0 -2.932469 -2.724401 -0.680595 17 6 0 3.443402 -0.950447 0.455104 18 1 0 4.369549 -0.400607 0.652250 19 1 0 3.059814 -1.444149 1.353231 20 1 0 3.552768 -1.663993 -0.367441 21 1 0 -1.301450 3.367497 0.447942 22 1 0 1.407019 2.481638 0.612775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488736 0.000000 3 C 2.156146 1.786420 0.000000 4 C 1.348973 2.127455 1.489737 0.000000 5 H 2.224565 1.099386 2.500700 3.005584 0.000000 6 H 2.723465 2.278796 1.108055 2.215681 2.533028 7 C 3.498206 3.024799 1.522281 2.576082 3.765870 8 C 2.585949 1.490530 2.498324 2.991984 2.179476 9 O 4.412543 3.601165 2.457960 3.685226 4.191250 10 O 3.061172 2.452697 3.092800 3.278169 3.312051 11 O 4.060555 4.043464 2.412496 2.829149 4.883075 12 O 3.698288 2.290754 3.190596 4.089872 2.396612 13 C 4.946573 3.632099 4.193770 5.153213 3.845967 14 H 5.153951 3.906260 3.976275 5.071024 4.252738 15 H 5.170518 4.033969 4.730801 5.446110 4.389821 16 H 5.699922 4.290010 4.956696 6.004125 4.241443 17 C 5.453077 5.330113 3.771633 4.251721 6.165330 18 H 5.924151 6.032203 4.410007 4.630494 6.887352 19 H 5.625297 5.457230 4.140083 4.542956 6.367900 20 H 6.021264 5.680228 4.095868 4.875364 6.382209 21 H 1.067314 2.310681 3.211434 2.229642 2.777260 22 H 2.234358 3.186460 2.296225 1.070760 4.072757 6 7 8 9 10 6 H 0.000000 7 C 2.134339 0.000000 8 C 3.255149 3.062524 0.000000 9 O 2.877210 1.208098 3.267125 0.000000 10 O 4.057760 3.302186 1.205338 3.503338 0.000000 11 O 2.979496 1.389967 4.166581 2.252705 4.142651 12 O 3.625204 3.554428 1.379180 3.336649 2.273141 13 C 4.703127 4.059285 2.403196 3.461230 2.700680 14 H 4.482453 3.466050 2.778515 2.641700 2.955071 15 H 5.408399 4.592818 2.604076 4.101214 2.463882 16 H 5.284624 4.896441 3.246316 4.210508 3.711170 17 C 4.286916 2.429843 5.178928 2.670215 4.971564 18 H 4.865232 3.268905 6.029144 3.700388 5.791389 19 H 4.847693 2.785475 5.026347 2.841405 4.590859 20 H 4.405065 2.656576 5.516923 2.508646 5.459224 21 H 3.670113 4.555554 3.326642 5.472080 3.713308 22 H 2.953530 2.948287 3.896969 4.134087 3.944819 11 12 13 14 15 11 O 0.000000 12 O 4.861386 0.000000 13 C 5.298183 1.453300 0.000000 14 H 4.642237 2.069104 1.098444 0.000000 15 H 5.693071 2.104612 1.094721 1.809755 0.000000 16 H 6.196950 2.005033 1.093936 1.817390 1.816434 17 C 1.462203 5.727499 5.828634 4.980538 6.167467 18 H 2.004337 6.689132 6.875040 6.058292 7.181617 19 H 2.087088 5.605244 5.511198 4.668948 5.680387 20 H 2.109531 5.816276 5.814921 4.864260 6.292911 21 H 5.028477 4.426906 5.701718 6.036785 5.821071 22 H 2.664407 5.045428 5.987932 5.797635 6.210946 16 17 18 19 20 16 H 0.000000 17 C 6.714793 0.000000 18 H 7.777914 1.094961 0.000000 19 H 6.456232 1.094310 1.815423 0.000000 20 H 6.578816 1.094390 1.817429 1.803343 0.000000 21 H 6.406640 6.415474 6.811797 6.556837 7.038762 22 H 6.899768 3.993860 4.133458 4.323402 4.769834 21 22 21 H 0.000000 22 H 2.854422 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2805509 0.7713173 0.5606985 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.4668668112 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= 0.000313 -0.000003 -0.000116 Rot= 1.000000 -0.000005 0.000027 -0.000009 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.177220515557 A.U. after 13 cycles NFock= 12 Conv=0.34D-08 -V/T= 0.9955 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.06D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.19D-03 Max=1.82D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.36D-04 Max=6.24D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.15D-04 Max=1.32D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.91D-05 Max=4.00D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=5.96D-06 Max=5.35D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.02D-06 Max=6.14D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 54 RMS=1.99D-07 Max=1.57D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 21 RMS=2.86D-08 Max=2.17D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.73D-09 Max=3.58D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002488035 -0.000599631 0.009958844 2 6 0.038149032 -0.017124361 -0.011664651 3 6 -0.015778465 0.002509637 -0.000202931 4 6 0.003871039 0.012919727 -0.000765241 5 1 0.004275018 -0.001555757 -0.001930544 6 1 0.002689488 0.001075305 0.000197275 7 6 -0.010374760 0.001435853 0.002791129 8 6 0.000040208 -0.002697475 0.001118527 9 8 -0.002369718 0.000446816 0.000082485 10 8 -0.004031500 0.000007197 0.002945296 11 8 -0.009293127 0.002931988 -0.002337660 12 8 -0.002376103 -0.001004585 0.002025035 13 6 -0.001112295 -0.001101376 0.000216997 14 1 -0.000054381 0.000007300 -0.000044174 15 1 -0.000073470 -0.000209090 0.000016361 16 1 -0.000051729 -0.000122524 -0.000000090 17 6 -0.004529001 0.002419143 -0.002229564 18 1 -0.000468535 0.000370746 -0.000250801 19 1 -0.000256640 0.000179140 -0.000157306 20 1 -0.000341831 0.000230307 -0.000194697 21 1 -0.001416264 -0.001743563 0.002461832 22 1 0.001014999 0.001625204 -0.002036120 ------------------------------------------------------------------- Cartesian Forces: Max 0.038149032 RMS 0.006493062 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= -0.0000018016 Current lowest Hessian eigenvalue = 0.0000409714 Pt149 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001332 at pt 29 Maximum DWI gradient std dev = 0.001476848 at pt 71 Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17345 NET REACTION COORDINATE UP TO THIS POINT = 2.08144 # OF POINTS ALONG THE PATH = 149 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.776992 2.487023 0.151031 2 6 0 -1.306184 1.239049 -0.475037 3 6 0 0.404008 0.935359 -0.760402 4 6 0 0.521612 2.125859 0.134498 5 1 0 -1.961146 1.347991 -1.352032 6 1 0 0.501750 1.137415 -1.847046 7 6 0 1.290819 -0.264878 -0.450310 8 6 0 -1.635481 0.057204 0.374477 9 8 0 1.073615 -1.430990 -0.679470 10 8 0 -1.354044 -0.187431 1.520571 11 8 0 2.516855 0.121048 0.080347 12 8 0 -2.208436 -0.866781 -0.473513 13 6 0 -2.222517 -2.241820 -0.003370 14 1 0 -1.206094 -2.641747 -0.119980 15 1 0 -2.549348 -2.288590 1.040361 16 1 0 -2.932784 -2.725093 -0.680595 17 6 0 3.441214 -0.949265 0.454032 18 1 0 4.366881 -0.398504 0.650817 19 1 0 3.058333 -1.443122 1.352325 20 1 0 3.550780 -1.662653 -0.368567 21 1 0 -1.309394 3.357765 0.461369 22 1 0 1.412630 2.490718 0.601675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493133 0.000000 3 C 2.152471 1.760232 0.000000 4 C 1.347992 2.121038 1.493977 0.000000 5 H 2.226839 1.099983 2.472700 2.996487 0.000000 6 H 2.729274 2.271863 1.109584 2.214483 2.520960 7 C 3.494340 3.001138 1.524191 2.578624 3.740284 8 C 2.586688 1.492270 2.493716 2.998329 2.180143 9 O 4.411950 3.582506 2.460595 3.690316 4.169515 10 O 3.059630 2.453485 3.090994 3.284904 3.313298 11 O 4.056139 4.021692 2.415385 2.828992 4.858970 12 O 3.699607 2.290979 3.186672 4.096186 2.395447 13 C 4.947255 3.630232 4.191204 5.160026 3.843689 14 H 5.153820 3.898290 3.974702 5.077381 4.243356 15 H 5.170941 4.035607 4.728520 5.453324 4.392522 16 H 5.701333 4.289814 4.953731 6.010737 4.240863 17 C 5.449141 5.309395 3.775086 4.252360 6.142047 18 H 5.919077 6.011055 4.413059 4.628724 6.863350 19 H 5.621287 5.438962 4.143215 4.544853 6.348152 20 H 6.018256 5.658737 4.099435 4.876655 6.357084 21 H 1.066749 2.316424 3.208820 2.230923 2.784312 22 H 2.235517 3.180870 2.300373 1.070183 4.062655 6 7 8 9 10 6 H 0.000000 7 C 2.130710 0.000000 8 C 3.266463 3.057326 0.000000 9 O 2.878710 1.208102 3.265689 0.000000 10 O 4.066944 3.299344 1.205232 3.504305 0.000000 11 O 2.967911 1.390575 4.163230 2.251463 4.141650 12 O 3.639849 3.550720 1.378809 3.336556 2.273296 13 C 4.715930 4.056055 2.402683 3.461075 2.701325 14 H 4.492389 3.463120 2.777264 2.641219 2.955836 15 H 5.420685 4.589596 2.604093 4.101116 2.464594 16 H 5.298641 4.893313 3.246128 4.210218 3.711776 17 C 4.276639 2.431135 5.176112 2.668784 4.971156 18 H 4.851556 3.269938 6.025975 3.698822 5.790510 19 H 4.840585 2.786011 5.023848 2.840324 4.590658 20 H 4.395778 2.658549 5.514283 2.507324 5.459160 21 H 3.679535 4.551462 3.317768 5.469225 3.700313 22 H 2.942341 2.952088 3.906993 4.139573 3.958704 11 12 13 14 15 11 O 0.000000 12 O 4.859109 0.000000 13 C 5.296395 1.453259 0.000000 14 H 4.640422 2.068860 1.098479 0.000000 15 H 5.691607 2.104656 1.094705 1.809818 0.000000 16 H 6.195007 2.005214 1.093922 1.817332 1.816383 17 C 1.462754 5.725879 5.827329 4.979102 6.166393 18 H 2.004486 6.687166 6.873568 6.056758 7.180417 19 H 2.087524 5.603991 5.510281 4.667946 5.679632 20 H 2.110003 5.814894 5.813756 4.862949 6.291934 21 H 5.026102 4.419171 5.692550 6.028498 5.809823 22 H 2.665790 5.053806 5.998107 5.806953 6.223464 16 17 18 19 20 16 H 0.000000 17 C 6.713329 0.000000 18 H 7.776296 1.094952 0.000000 19 H 6.455207 1.094268 1.815389 0.000000 20 H 6.577442 1.094348 1.817481 1.803377 0.000000 21 H 6.398487 6.412397 6.809225 6.551287 7.036667 22 H 6.908801 3.996303 4.132507 4.329771 4.771116 21 22 21 H 0.000000 22 H 2.860222 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2802351 0.7725344 0.5614039 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.5837327930 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= 0.000291 -0.000009 -0.000113 Rot= 1.000000 -0.000005 0.000025 -0.000011 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.180046876801 A.U. after 13 cycles NFock= 12 Conv=0.29D-08 -V/T= 0.9955 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.07D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.19D-03 Max=1.69D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.30D-04 Max=5.83D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.08D-04 Max=1.17D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.73D-05 Max=3.68D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=5.66D-06 Max=5.08D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=9.63D-07 Max=5.80D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 53 RMS=1.87D-07 Max=1.36D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 20 RMS=2.63D-08 Max=2.11D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.21D-09 Max=3.22D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002303519 -0.001417980 0.009565351 2 6 0.036694462 -0.016622508 -0.010831746 3 6 -0.013199521 0.002808467 -0.000147677 4 6 0.004172252 0.012671001 -0.000971893 5 1 0.004028654 -0.001496292 -0.001758558 6 1 0.002452344 0.000954367 0.000222172 7 6 -0.010106831 0.001467310 0.002722226 8 6 0.000684017 -0.002853317 0.000757423 9 8 -0.002770117 0.000620140 0.000128951 10 8 -0.004387937 0.000154101 0.002904051 11 8 -0.009555880 0.003025287 -0.002270807 12 8 -0.002521390 -0.001060536 0.002053737 13 6 -0.001230777 -0.001170407 0.000251221 14 1 -0.000064258 0.000002792 -0.000044183 15 1 -0.000083343 -0.000216720 0.000018810 16 1 -0.000061134 -0.000125416 0.000000160 17 6 -0.004794539 0.002619941 -0.002334962 18 1 -0.000486928 0.000381241 -0.000262303 19 1 -0.000273094 0.000188488 -0.000167160 20 1 -0.000369810 0.000249822 -0.000208142 21 1 -0.001393972 -0.001792059 0.002323443 22 1 0.000964282 0.001612277 -0.001950116 ------------------------------------------------------------------- Cartesian Forces: Max 0.036694462 RMS 0.006227459 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt150 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001278 at pt 29 Maximum DWI gradient std dev = 0.001465818 at pt 36 Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17344 NET REACTION COORDINATE UP TO THIS POINT = 2.25488 # OF POINTS ALONG THE PATH = 150 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.775881 2.486106 0.155640 2 6 0 -1.288533 1.231000 -0.480156 3 6 0 0.398171 0.936813 -0.760455 4 6 0 0.523730 2.132037 0.133963 5 1 0 -1.938285 1.339404 -1.361875 6 1 0 0.515539 1.142741 -1.845972 7 6 0 1.285932 -0.264157 -0.448989 8 6 0 -1.634980 0.055752 0.374768 9 8 0 1.072509 -1.430731 -0.679412 10 8 0 -1.355733 -0.187346 1.521635 11 8 0 2.513281 0.122183 0.079527 12 8 0 -2.209394 -0.867187 -0.472751 13 6 0 -2.223154 -2.242414 -0.003238 14 1 0 -1.206504 -2.641751 -0.120236 15 1 0 -2.549869 -2.289879 1.040480 16 1 0 -2.933175 -2.725835 -0.680593 17 6 0 3.438786 -0.947922 0.452856 18 1 0 4.363976 -0.396239 0.649245 19 1 0 3.056681 -1.441990 1.351317 20 1 0 3.548525 -1.661128 -0.369830 21 1 0 -1.317572 3.347280 0.474659 22 1 0 1.418204 2.500206 0.590545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497444 0.000000 3 C 2.148939 1.734960 0.000000 4 C 1.347154 2.115020 1.498102 0.000000 5 H 2.229117 1.100617 2.445979 2.987862 0.000000 6 H 2.734748 2.264491 1.111094 2.213350 2.508840 7 C 3.490071 2.977303 1.525601 2.581188 3.714882 8 C 2.587024 1.494032 2.489720 3.004826 2.180754 9 O 4.410835 3.563571 2.463040 3.695410 4.147805 10 O 3.057698 2.454259 3.089960 3.292044 3.314358 11 O 4.051236 3.999564 2.417206 2.828567 4.834844 12 O 3.700596 2.291382 3.183801 4.102855 2.394386 13 C 4.947600 3.628440 4.189536 5.167207 3.841415 14 H 5.153297 3.890305 3.973788 5.084033 4.234002 15 H 5.171075 4.037313 4.727140 5.460965 4.395116 16 H 5.702415 4.289705 4.951690 6.017692 4.240297 17 C 5.444658 5.288266 3.777524 4.252692 6.118660 18 H 5.913517 5.989517 4.414962 4.626573 6.839266 19 H 5.616771 5.420337 4.145595 4.546588 6.328290 20 H 6.014662 5.636817 4.102026 4.877632 6.331859 21 H 1.066219 2.321885 3.206186 2.232327 2.791005 22 H 2.236817 3.175485 2.304314 1.069625 4.052829 6 7 8 9 10 6 H 0.000000 7 C 2.127071 0.000000 8 C 3.276884 3.051662 0.000000 9 O 2.879902 1.208114 3.263652 0.000000 10 O 4.075730 3.296612 1.205147 3.505278 0.000000 11 O 2.956359 1.391034 4.159285 2.250190 4.140623 12 O 3.653876 3.547043 1.378425 3.336342 2.273433 13 C 4.728149 4.052885 2.402166 3.460843 2.702029 14 H 4.501775 3.460242 2.775814 2.640672 2.956707 15 H 5.432423 4.586441 2.604262 4.100949 2.465384 16 H 5.312026 4.890231 3.245970 4.209845 3.712419 17 C 4.266246 2.432209 5.172674 2.667284 4.970732 18 H 4.837875 3.270767 6.022217 3.697196 5.789626 19 H 4.833311 2.786385 5.020813 2.839177 4.590484 20 H 4.386306 2.660286 5.510974 2.505910 5.459068 21 H 3.688579 4.546849 3.308305 5.465689 3.686624 22 H 2.931574 2.956320 3.917123 4.145426 3.972983 11 12 13 14 15 11 O 0.000000 12 O 4.856700 0.000000 13 C 5.294525 1.453232 0.000000 14 H 4.638539 2.068607 1.098515 0.000000 15 H 5.690077 2.104720 1.094688 1.809891 0.000000 16 H 6.192970 2.005400 1.093908 1.817267 1.816335 17 C 1.463236 5.724090 5.825916 4.977571 6.165237 18 H 2.004597 6.685048 6.871999 6.055136 7.179150 19 H 2.087910 5.602604 5.509279 4.666867 5.678816 20 H 2.110414 5.813310 5.812449 4.861505 6.290844 21 H 5.023228 4.410744 5.682705 6.019529 5.797954 22 H 2.667457 5.062549 6.008703 5.816702 6.236422 16 17 18 19 20 16 H 0.000000 17 C 6.711748 0.000000 18 H 7.774567 1.094943 0.000000 19 H 6.454091 1.094229 1.815356 0.000000 20 H 6.575911 1.094311 1.817531 1.803407 0.000000 21 H 6.389640 6.408758 6.806203 6.545206 7.033933 22 H 6.918222 3.998912 4.131635 4.336391 4.772555 21 22 21 H 0.000000 22 H 2.866258 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2800330 0.7737772 0.5621367 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.7078740872 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= 0.000269 -0.000015 -0.000111 Rot= 1.000000 -0.000005 0.000022 -0.000013 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.182727394007 A.U. after 12 cycles NFock= 11 Conv=0.64D-08 -V/T= 0.9954 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.07D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.18D-03 Max=1.70D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.24D-04 Max=5.40D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.03D-04 Max=1.07D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.57D-05 Max=3.35D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=5.39D-06 Max=4.78D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=9.16D-07 Max=5.42D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 50 RMS=1.77D-07 Max=1.20D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 15 RMS=2.43D-08 Max=1.99D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.75D-09 Max=2.82D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002152883 -0.002260245 0.009065140 2 6 0.034480679 -0.015862619 -0.009814180 3 6 -0.010219079 0.003051696 -0.000151888 4 6 0.004404502 0.012304324 -0.001181297 5 1 0.003722425 -0.001418504 -0.001572217 6 1 0.002215803 0.000838197 0.000225202 7 6 -0.009641013 0.001455391 0.002607850 8 6 0.001351234 -0.002999627 0.000393900 9 8 -0.003194555 0.000774924 0.000184015 10 8 -0.004708700 0.000301359 0.002833472 11 8 -0.009690256 0.003090156 -0.002146234 12 8 -0.002640803 -0.001121888 0.002051205 13 6 -0.001347502 -0.001232737 0.000284927 14 1 -0.000075233 -0.000004261 -0.000042941 15 1 -0.000093792 -0.000221015 0.000021222 16 1 -0.000071664 -0.000126606 0.000000736 17 6 -0.005015272 0.002806200 -0.002417074 18 1 -0.000499319 0.000386644 -0.000270949 19 1 -0.000287190 0.000196036 -0.000175633 20 1 -0.000395616 0.000268025 -0.000220158 21 1 -0.001346370 -0.001821189 0.002167131 22 1 0.000898840 0.001595740 -0.001842228 ------------------------------------------------------------------- Cartesian Forces: Max 0.034480679 RMS 0.005868588 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt151 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001204 at pt 29 Maximum DWI gradient std dev = 0.001520930 at pt 36 Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17343 NET REACTION COORDINATE UP TO THIS POINT = 2.42831 # OF POINTS ALONG THE PATH = 151 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.774764 2.484675 0.160291 2 6 0 -1.270965 1.222840 -0.485063 3 6 0 0.393572 0.938492 -0.760533 4 6 0 0.526108 2.138434 0.133277 5 1 0 -1.915868 1.330743 -1.371213 6 1 0 0.528856 1.147740 -1.844827 7 6 0 1.280991 -0.263402 -0.447646 8 6 0 -1.634090 0.054120 0.374889 9 8 0 1.071149 -1.430397 -0.679326 10 8 0 -1.357663 -0.187198 1.522743 11 8 0 2.509425 0.123420 0.078709 12 8 0 -2.210463 -0.867648 -0.471941 13 6 0 -2.223899 -2.243083 -0.003078 14 1 0 -1.207018 -2.641809 -0.120500 15 1 0 -2.550497 -2.291278 1.040622 16 1 0 -2.933664 -2.726634 -0.680586 17 6 0 3.436080 -0.946389 0.451559 18 1 0 4.360805 -0.393795 0.647517 19 1 0 3.054831 -1.440735 1.350187 20 1 0 3.545954 -1.659383 -0.371254 21 1 0 -1.325967 3.335931 0.487886 22 1 0 1.423725 2.510267 0.579352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501640 0.000000 3 C 2.145602 1.710971 0.000000 4 C 1.346433 2.109532 1.502106 0.000000 5 H 2.231409 1.101275 2.420807 2.979783 0.000000 6 H 2.739949 2.256979 1.112556 2.212324 2.496893 7 C 3.485347 2.953438 1.526421 2.583822 3.689741 8 C 2.586908 1.495755 2.486506 3.011511 2.181293 9 O 4.409097 3.544418 2.465226 3.700533 4.126121 10 O 3.055315 2.454997 3.089879 3.299663 3.315226 11 O 4.045748 3.977173 2.417747 2.827862 4.810730 12 O 3.701218 2.291936 3.182205 4.109944 2.393407 13 C 4.947562 3.626709 4.188951 5.174826 3.839128 14 H 5.152332 3.882333 3.973674 5.091056 4.224680 15 H 5.170873 4.039052 4.726850 5.469106 4.397583 16 H 5.703127 4.289655 4.950761 6.025054 4.239714 17 C 5.439508 5.266791 3.778730 4.252690 6.095177 18 H 5.907372 5.967669 4.415487 4.624016 6.815125 19 H 5.611639 5.401415 4.147066 4.548160 6.308325 20 H 6.010354 5.614523 4.103414 4.878261 6.306526 21 H 1.065730 2.326974 3.203605 2.233816 2.797323 22 H 2.238219 3.170458 2.308027 1.069093 4.043374 6 7 8 9 10 6 H 0.000000 7 C 2.123475 0.000000 8 C 3.286561 3.045503 0.000000 9 O 2.880844 1.208133 3.260902 0.000000 10 O 4.084304 3.294045 1.205079 3.506248 0.000000 11 O 2.944805 1.391305 4.154665 2.248911 4.139575 12 O 3.667489 3.543439 1.378036 3.335967 2.273553 13 C 4.739976 4.049819 2.401640 3.460507 2.702805 14 H 4.510792 3.457461 2.774137 2.640047 2.957711 15 H 5.443810 4.583396 2.604590 4.100689 2.466261 16 H 5.324967 4.887238 3.245845 4.209366 3.713108 17 C 4.255669 2.432992 5.168513 2.665720 4.970289 18 H 4.824100 3.271335 6.017784 3.695523 5.788745 19 H 4.825854 2.786543 5.017149 2.837961 4.590341 20 H 4.376556 2.661701 5.506876 2.504397 5.458938 21 H 3.697310 4.541657 3.298180 5.461358 3.672108 22 H 2.921287 2.961138 3.927429 4.151796 3.987785 11 12 13 14 15 11 O 0.000000 12 O 4.854151 0.000000 13 C 5.292578 1.453215 0.000000 14 H 4.636607 2.068348 1.098553 0.000000 15 H 5.688484 2.104802 1.094668 1.809975 0.000000 16 H 6.190844 2.005587 1.093894 1.817196 1.816290 17 C 1.463625 5.722107 5.824386 4.975948 6.163994 18 H 2.004660 6.682760 6.870332 6.053434 7.177817 19 H 2.088230 5.601063 5.508183 4.665711 5.677936 20 H 2.110745 5.811482 5.810978 4.859916 6.289626 21 H 5.019750 4.401554 5.672101 6.009797 5.785367 22 H 2.669537 5.071770 6.019861 5.827048 6.249964 16 17 18 19 20 16 H 0.000000 17 C 6.710042 0.000000 18 H 7.772726 1.094932 0.000000 19 H 6.452879 1.094194 1.815322 0.000000 20 H 6.574204 1.094282 1.817578 1.803432 0.000000 21 H 6.380024 6.404427 6.802625 6.538463 7.030427 22 H 6.928161 4.001797 4.130939 4.343398 4.774253 21 22 21 H 0.000000 22 H 2.872437 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2799524 0.7750426 0.5628970 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.8386960488 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= 0.000245 -0.000019 -0.000111 Rot= 1.000000 -0.000005 0.000020 -0.000016 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.185227583300 A.U. after 11 cycles NFock= 10 Conv=0.52D-08 -V/T= 0.9953 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.10D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.18D-03 Max=1.72D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.20D-04 Max=4.94D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.78D-05 Max=1.00D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.46D-05 Max=3.01D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=5.15D-06 Max=4.44D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.76D-07 Max=5.01D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 47 RMS=1.70D-07 Max=1.10D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.26D-08 Max=1.85D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.35D-09 Max=2.40D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002034064 -0.003097319 0.008476399 2 6 0.031599009 -0.014859959 -0.008650440 3 6 -0.006973803 0.003252298 -0.000220734 4 6 0.004564301 0.011820573 -0.001395239 5 1 0.003368235 -0.001324350 -0.001377190 6 1 0.001990455 0.000731948 0.000208772 7 6 -0.008979335 0.001398849 0.002444300 8 6 0.002008951 -0.003136341 0.000044575 9 8 -0.003636619 0.000902907 0.000249544 10 8 -0.004981106 0.000441645 0.002736564 11 8 -0.009678315 0.003122723 -0.001959555 12 8 -0.002727397 -0.001192421 0.002017122 13 6 -0.001461314 -0.001288725 0.000317090 14 1 -0.000087338 -0.000014296 -0.000040330 15 1 -0.000104773 -0.000221731 0.000023537 16 1 -0.000083373 -0.000126198 0.000001751 17 6 -0.005178067 0.002970363 -0.002470331 18 1 -0.000504480 0.000386118 -0.000276116 19 1 -0.000298036 0.000201269 -0.000182288 20 1 -0.000418172 0.000284261 -0.000230234 21 1 -0.001272664 -0.001828530 0.001998871 22 1 0.000819774 0.001576916 -0.001716070 ------------------------------------------------------------------- Cartesian Forces: Max 0.031599009 RMS 0.005438349 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt152 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001096 at pt 29 Maximum DWI gradient std dev = 0.001630521 at pt 36 Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17341 NET REACTION COORDINATE UP TO THIS POINT = 2.60171 # OF POINTS ALONG THE PATH = 152 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.773610 2.482641 0.164994 2 6 0 -1.253656 1.214597 -0.489704 3 6 0 0.390472 0.940429 -0.760679 4 6 0 0.528772 2.145085 0.132403 5 1 0 -1.894021 1.322011 -1.380020 6 1 0 0.541863 1.152491 -1.843712 7 6 0 1.276048 -0.262624 -0.446293 8 6 0 -1.632753 0.052268 0.374826 9 8 0 1.069474 -1.429984 -0.679201 10 8 0 -1.359869 -0.186980 1.523903 11 8 0 2.505266 0.124773 0.077914 12 8 0 -2.211656 -0.868183 -0.471080 13 6 0 -2.224775 -2.243842 -0.002886 14 1 0 -1.207664 -2.641953 -0.120763 15 1 0 -2.551257 -2.292793 1.040792 16 1 0 -2.934282 -2.727495 -0.680569 17 6 0 3.433060 -0.944634 0.450125 18 1 0 4.357345 -0.391160 0.645613 19 1 0 3.052756 -1.439342 1.348919 20 1 0 3.543014 -1.657381 -0.372865 21 1 0 -1.334525 3.323620 0.501116 22 1 0 1.429156 2.521088 0.568084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505659 0.000000 3 C 2.142517 1.688713 0.000000 4 C 1.345810 2.104726 1.505961 0.000000 5 H 2.233708 1.101939 2.397519 2.972339 0.000000 6 H 2.744935 2.249685 1.113935 2.211436 2.485412 7 C 3.480123 2.929756 1.526572 2.586576 3.665004 8 C 2.586285 1.497377 2.484279 3.018417 2.181741 9 O 4.406616 3.525146 2.467091 3.705696 4.104501 10 O 3.052410 2.455669 3.090964 3.307833 3.315892 11 O 4.039573 3.954668 2.416792 2.826863 4.786718 12 O 3.701431 2.292616 3.182140 4.117514 2.392491 13 C 4.947090 3.625033 4.189671 5.182953 3.836822 14 H 5.150876 3.874430 3.974542 5.098532 4.215427 15 H 5.170282 4.040788 4.727873 5.477819 4.399898 16 H 5.703420 4.289642 4.951169 6.032885 4.239089 17 C 5.433561 5.245080 3.778472 4.252317 6.071648 18 H 5.900545 5.945648 4.414393 4.621028 6.791003 19 H 5.605775 5.382296 4.147465 4.549563 6.288305 20 H 6.005191 5.591954 4.103356 4.878493 6.281121 21 H 1.065292 2.331574 3.201146 2.235345 2.803238 22 H 2.239674 3.165962 2.311485 1.068592 4.034403 6 7 8 9 10 6 H 0.000000 7 C 2.119991 0.000000 8 C 3.295657 3.038835 0.000000 9 O 2.881603 1.208159 3.257312 0.000000 10 O 4.092871 3.291725 1.205024 3.507198 0.000000 11 O 2.933224 1.391347 4.149291 2.247663 4.138519 12 O 3.680911 3.539972 1.377649 3.335379 2.273662 13 C 4.751631 4.046924 2.401099 3.460035 2.703670 14 H 4.519646 3.454852 2.772208 2.639333 2.958882 15 H 5.455065 4.580532 2.605085 4.100306 2.467235 16 H 5.337675 4.884399 3.245754 4.208753 3.713851 17 C 4.244838 2.433394 5.163521 2.664110 4.969829 18 H 4.810146 3.271570 6.012589 3.693830 5.787885 19 H 4.818203 2.786421 5.012759 2.836682 4.590238 20 H 4.366426 2.662681 5.501864 2.502788 5.458760 21 H 3.705786 4.535837 3.287344 5.456107 3.656644 22 H 2.911548 2.966726 3.937983 4.158854 4.003234 11 12 13 14 15 11 O 0.000000 12 O 4.851465 0.000000 13 C 5.290572 1.453208 0.000000 14 H 4.634662 2.068086 1.098591 0.000000 15 H 5.686843 2.104899 1.094647 1.810073 0.000000 16 H 6.188652 2.005770 1.093880 1.817115 1.816248 17 C 1.463891 5.719903 5.822737 4.974247 6.162668 18 H 2.004661 6.680295 6.868572 6.051671 7.176430 19 H 2.088458 5.599344 5.506989 4.664485 5.676996 20 H 2.110970 5.809364 5.809321 4.858177 6.288268 21 H 5.015547 4.391553 5.660670 5.999240 5.771982 22 H 2.672191 5.081588 6.031731 5.838178 6.264231 16 17 18 19 20 16 H 0.000000 17 C 6.708212 0.000000 18 H 7.770781 1.094920 0.000000 19 H 6.451572 1.094165 1.815290 0.000000 20 H 6.572305 1.094263 1.817621 1.803451 0.000000 21 H 6.369583 6.399254 6.798371 6.530911 7.025994 22 H 6.938758 4.005094 4.130556 4.350952 4.776336 21 22 21 H 0.000000 22 H 2.878624 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2800011 0.7763233 0.5636826 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.9750840554 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= 0.000219 -0.000022 -0.000111 Rot= 1.000000 -0.000005 0.000017 -0.000018 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.187523757652 A.U. after 11 cycles NFock= 10 Conv=0.49D-08 -V/T= 0.9953 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.12D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.18D-03 Max=1.73D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.16D-04 Max=4.46D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.38D-05 Max=9.86D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.36D-05 Max=2.67D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.95D-06 Max=4.06D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.43D-07 Max=4.66D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 47 RMS=1.64D-07 Max=1.03D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 12 RMS=2.15D-08 Max=1.71D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.02D-09 Max=1.98D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001943897 -0.003891826 0.007821142 2 6 0.028206058 -0.013646056 -0.007393881 3 6 -0.003659529 0.003427941 -0.000353483 4 6 0.004647724 0.011222182 -0.001612731 5 1 0.002980673 -0.001215941 -0.001178930 6 1 0.001783535 0.000639731 0.000176831 7 6 -0.008134279 0.001300915 0.002227853 8 6 0.002619556 -0.003260801 -0.000273361 9 8 -0.004085901 0.000998528 0.000327532 10 8 -0.005191191 0.000566298 0.002615911 11 8 -0.009501565 0.003118545 -0.001708101 12 8 -0.002772903 -0.001275412 0.001951909 13 6 -0.001571025 -0.001339141 0.000346731 14 1 -0.000100560 -0.000027694 -0.000036254 15 1 -0.000116194 -0.000218748 0.000025700 16 1 -0.000096277 -0.000124362 0.000003331 17 6 -0.005266260 0.003101899 -0.002487721 18 1 -0.000501015 0.000378783 -0.000277071 19 1 -0.000304462 0.000203530 -0.000186544 20 1 -0.000435991 0.000297627 -0.000237670 21 1 -0.001173167 -0.001811477 0.001824667 22 1 0.000728877 0.001555477 -0.001575861 ------------------------------------------------------------------- Cartesian Forces: Max 0.028206058 RMS 0.004966731 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt153 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000950 at pt 33 Maximum DWI gradient std dev = 0.001767308 at pt 36 Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17338 NET REACTION COORDINATE UP TO THIS POINT = 2.77509 # OF POINTS ALONG THE PATH = 153 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.772390 2.479917 0.169749 2 6 0 -1.236833 1.206334 -0.494010 3 6 0 0.389124 0.942673 -0.760946 4 6 0 0.531741 2.152004 0.131301 5 1 0 -1.872939 1.313250 -1.388232 6 1 0 0.554716 1.157087 -1.842730 7 6 0 1.271185 -0.261840 -0.444957 8 6 0 -1.630915 0.050152 0.374566 9 8 0 1.067414 -1.429491 -0.679023 10 8 0 -1.362384 -0.186685 1.525121 11 8 0 2.500805 0.126254 0.077172 12 8 0 -2.212982 -0.868817 -0.470169 13 6 0 -2.225810 -2.244710 -0.002657 14 1 0 -1.208482 -2.642226 -0.121017 15 1 0 -2.552183 -2.294427 1.040996 16 1 0 -2.935066 -2.728428 -0.680535 17 6 0 3.429702 -0.942627 0.448547 18 1 0 4.353593 -0.388338 0.643524 19 1 0 3.050439 -1.437802 1.347500 20 1 0 3.539660 -1.655085 -0.374687 21 1 0 -1.343134 3.310285 0.514394 22 1 0 1.434428 2.532848 0.556758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509403 0.000000 3 C 2.139725 1.668684 0.000000 4 C 1.345274 2.100752 1.509611 0.000000 5 H 2.235984 1.102585 2.376498 2.965632 0.000000 6 H 2.749756 2.243015 1.115190 2.210698 2.474765 7 C 3.474376 2.906560 1.526018 2.589496 3.640905 8 C 2.585106 1.498827 2.483253 3.025564 2.182075 9 O 4.403267 3.505903 2.468594 3.710886 4.083048 10 O 3.048916 2.456248 3.093434 3.316611 3.316338 11 O 4.032630 3.932271 2.414162 2.825563 4.762983 12 O 3.701192 2.293401 3.183867 4.125607 2.391628 13 C 4.946134 3.623424 4.191932 5.191639 3.834503 14 H 5.148890 3.866697 3.976602 5.106533 4.206320 15 H 5.169245 4.042489 4.730445 5.487156 4.402029 16 H 5.703245 4.289654 4.953149 6.041228 4.238409 17 C 5.426704 5.223312 3.776552 4.251537 6.048201 18 H 5.892966 5.923666 4.411478 4.617603 6.767062 19 H 5.599075 5.363144 4.146662 4.550790 6.268347 20 H 5.999035 5.569276 4.101636 4.878271 6.255758 21 H 1.064914 2.335549 3.198874 2.236857 2.808705 22 H 2.241121 3.162181 2.314662 1.068129 4.026050 6 7 8 9 10 6 H 0.000000 7 C 2.116707 0.000000 8 C 3.304344 3.031690 0.000000 9 O 2.882266 1.208189 3.252749 0.000000 10 O 4.101636 3.289764 1.204980 3.508096 0.000000 11 O 2.921626 1.391115 4.143109 2.246506 4.137478 12 O 3.694369 3.536733 1.377275 3.334513 2.273765 13 C 4.763340 4.044302 2.400539 3.459389 2.704640 14 H 4.528569 3.452525 2.770010 2.638521 2.960260 15 H 5.466411 4.577949 2.605746 4.099764 2.468315 16 H 5.350373 4.881813 3.245697 4.207978 3.714660 17 C 4.233709 2.433314 5.157609 2.662491 4.969361 18 H 4.795963 3.271395 6.006575 3.692168 5.787078 19 H 4.810369 2.785953 5.007563 2.835358 4.590191 20 H 4.355841 2.663090 5.495822 2.501102 5.458526 21 H 3.714045 4.529359 3.275796 5.449813 3.640157 22 H 2.902439 2.973274 3.948835 4.166772 4.019421 11 12 13 14 15 11 O 0.000000 12 O 4.848664 0.000000 13 C 5.288547 1.453208 0.000000 14 H 4.632772 2.067827 1.098629 0.000000 15 H 5.685187 2.105004 1.094625 1.810186 0.000000 16 H 6.186438 2.005943 1.093867 1.817026 1.816211 17 C 1.463993 5.717462 5.820981 4.972503 6.161275 18 H 2.004590 6.677655 6.866746 6.049893 7.175019 19 H 2.088565 5.597435 5.505709 4.663216 5.676014 20 H 2.111058 5.806912 5.807469 4.856299 6.286769 21 H 5.010497 4.380742 5.648400 5.987844 5.757770 22 H 2.675604 5.092102 6.044447 5.850277 6.279342 16 17 18 19 20 16 H 0.000000 17 C 6.706279 0.000000 18 H 7.768764 1.094909 0.000000 19 H 6.450187 1.094146 1.815259 0.000000 20 H 6.570211 1.094258 1.817660 1.803462 0.000000 21 H 6.358314 6.393087 6.793319 6.522414 7.020473 22 H 6.950136 4.008959 4.130663 4.359223 4.778951 21 22 21 H 0.000000 22 H 2.884624 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2801844 0.7776056 0.5644878 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.1151289892 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= 0.000192 -0.000021 -0.000111 Rot= 1.000000 -0.000006 0.000014 -0.000021 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.189605794846 A.U. after 11 cycles NFock= 10 Conv=0.69D-08 -V/T= 0.9952 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.13D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.18D-03 Max=1.76D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.13D-04 Max=4.02D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.06D-05 Max=9.80D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.28D-05 Max=2.45D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.78D-06 Max=3.68D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.16D-07 Max=4.52D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.59D-07 Max=9.91D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.07D-08 Max=1.61D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.76D-09 Max=1.59D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001879193 -0.004596384 0.007127607 2 6 0.024531583 -0.012276107 -0.006114521 3 6 -0.000528607 0.003594727 -0.000542917 4 6 0.004651182 0.010518234 -0.001827691 5 1 0.002577854 -0.001096045 -0.000983226 6 1 0.001598405 0.000564282 0.000134531 7 6 -0.007137043 0.001172192 0.001956675 8 6 0.003142610 -0.003366967 -0.000543234 9 8 -0.004526190 0.001061410 0.000419561 10 8 -0.005324899 0.000665595 0.002473825 11 8 -0.009145854 0.003073471 -0.001393680 12 8 -0.002768252 -0.001372396 0.001857262 13 6 -0.001675384 -0.001385071 0.000373073 14 1 -0.000114794 -0.000044652 -0.000030691 15 1 -0.000127893 -0.000212155 0.000027673 16 1 -0.000110319 -0.000121323 0.000005582 17 6 -0.005260640 0.003187089 -0.002461298 18 1 -0.000487577 0.000363928 -0.000273058 19 1 -0.000305065 0.000202061 -0.000187699 20 1 -0.000447162 0.000306950 -0.000241598 21 1 -0.001050486 -0.001767932 0.001650834 22 1 0.000629338 0.001529095 -0.001427012 ------------------------------------------------------------------- Cartesian Forces: Max 0.024531583 RMS 0.004489203 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt154 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000766 at pt 33 Maximum DWI gradient std dev = 0.001886054 at pt 36 Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17335 NET REACTION COORDINATE UP TO THIS POINT = 2.94844 # OF POINTS ALONG THE PATH = 154 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.771074 2.476435 0.174542 2 6 0 -1.220748 1.198147 -0.497908 3 6 0 0.389705 0.945286 -0.761397 4 6 0 0.535021 2.159167 0.129927 5 1 0 -1.852887 1.304555 -1.395744 6 1 0 0.567533 1.161629 -1.841978 7 6 0 1.266521 -0.261062 -0.443683 8 6 0 -1.628543 0.047733 0.374104 9 8 0 1.064895 -1.428917 -0.678772 10 8 0 -1.365230 -0.186313 1.526397 11 8 0 2.496082 0.127866 0.076529 12 8 0 -2.214440 -0.869578 -0.469214 13 6 0 -2.227032 -2.245706 -0.002385 14 1 0 -1.209515 -2.642689 -0.121247 15 1 0 -2.553313 -2.296176 1.041238 16 1 0 -2.936060 -2.729435 -0.680475 17 6 0 3.426010 -0.940357 0.446827 18 1 0 4.349578 -0.385358 0.641257 19 1 0 3.047887 -1.436121 1.345928 20 1 0 3.535870 -1.652475 -0.376727 21 1 0 -1.351614 3.295953 0.527730 22 1 0 1.439442 2.545672 0.545432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512752 0.000000 3 C 2.137243 1.651340 0.000000 4 C 1.344817 2.097727 1.512971 0.000000 5 H 2.238173 1.103191 2.358111 2.959752 0.000000 6 H 2.754439 2.237366 1.116280 2.210101 2.465358 7 C 3.468124 2.884222 1.524803 2.592610 3.617774 8 C 2.583344 1.500051 2.483604 3.032949 2.182268 9 O 4.398943 3.486881 2.469726 3.716060 4.061942 10 O 3.044793 2.456709 3.097469 3.326012 3.316535 11 O 4.024883 3.910281 2.409796 2.823968 4.739801 12 O 3.700476 2.294282 3.187580 4.134222 2.390822 13 C 4.944667 3.621916 4.195932 5.200899 3.832204 14 H 5.146372 3.859277 3.980057 5.115106 4.197500 15 H 5.167722 4.044130 4.734757 5.497124 4.403946 16 H 5.702569 4.289699 4.956897 6.050089 4.237682 17 C 5.418867 5.201738 3.772878 4.250328 6.025069 18 H 5.884620 5.902009 4.406660 4.613774 6.743571 19 H 5.591485 5.344188 4.144617 4.551841 6.248653 20 H 5.991792 5.546724 4.098133 4.877542 6.230661 21 H 1.064602 2.338771 3.196823 2.238285 2.813661 22 H 2.242484 3.159271 2.317539 1.067712 4.018453 6 7 8 9 10 6 H 0.000000 7 C 2.113732 0.000000 8 C 3.312784 3.024158 0.000000 9 O 2.882941 1.208224 3.247099 0.000000 10 O 4.110775 3.288300 1.204944 3.508894 0.000000 11 O 2.910092 1.390577 4.136122 2.245518 4.136490 12 O 3.708053 3.533841 1.376924 3.333288 2.273866 13 C 4.775315 4.042088 2.399958 3.458530 2.705730 14 H 4.537802 3.450633 2.767549 2.637615 2.961884 15 H 5.478050 4.575786 2.606564 4.099024 2.469502 16 H 5.363267 4.879613 3.245674 4.207017 3.715543 17 C 4.222306 2.432662 5.150740 2.660927 4.968907 18 H 4.781578 3.270747 5.999739 3.690615 5.786374 19 H 4.802417 2.785092 5.001527 2.834029 4.590228 20 H 4.344787 2.662792 5.488682 2.499386 5.458232 21 H 3.722093 4.522237 3.263621 5.442385 3.622665 22 H 2.894050 2.980940 3.959998 4.175682 4.036363 11 12 13 14 15 11 O 0.000000 12 O 4.845796 0.000000 13 C 5.286575 1.453210 0.000000 14 H 4.631040 2.067578 1.098665 0.000000 15 H 5.683575 2.105109 1.094603 1.810314 0.000000 16 H 6.184286 2.006100 1.093856 1.816926 1.816179 17 C 1.463895 5.714789 5.819159 4.970788 6.159860 18 H 2.004437 6.674874 6.864909 6.048179 7.173641 19 H 2.088521 5.595337 5.504376 4.661961 5.675031 20 H 2.110976 5.804097 5.805437 4.854325 6.285152 21 H 5.004509 4.369211 5.635367 5.975686 5.742793 22 H 2.679952 5.103360 6.058089 5.863490 6.295348 16 17 18 19 20 16 H 0.000000 17 C 6.704293 0.000000 18 H 7.766737 1.094900 0.000000 19 H 6.448767 1.094139 1.815231 0.000000 20 H 6.567952 1.094269 1.817691 1.803462 0.000000 21 H 6.346300 6.385809 6.787380 6.512878 7.013736 22 H 6.962372 4.013549 4.131466 4.368360 4.782241 21 22 21 H 0.000000 22 H 2.890195 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2805011 0.7788680 0.5653015 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.2559449055 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= 0.000163 -0.000018 -0.000110 Rot= 1.000000 -0.000007 0.000011 -0.000023 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.191478038597 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9952 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.13D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.18D-03 Max=1.77D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.10D-04 Max=3.65D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.80D-05 Max=9.62D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.22D-05 Max=2.50D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.65D-06 Max=3.33D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.96D-07 Max=4.49D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.56D-07 Max=9.63D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.00D-08 Max=1.53D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.55D-09 Max=1.64D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001837250 -0.005156931 0.006430821 2 6 0.020857906 -0.010830327 -0.004893135 3 6 0.002147102 0.003757663 -0.000775997 4 6 0.004573376 0.009729143 -0.002027953 5 1 0.002180908 -0.000968652 -0.000796572 6 1 0.001434161 0.000506305 0.000087618 7 6 -0.006044509 0.001032683 0.001633673 8 6 0.003540484 -0.003445455 -0.000751326 9 8 -0.004934553 0.001099599 0.000526001 10 8 -0.005370856 0.000730070 0.002312380 11 8 -0.008609568 0.002985052 -0.001026248 12 8 -0.002705062 -0.001481723 0.001736642 13 6 -0.001773143 -0.001427581 0.000395795 14 1 -0.000129801 -0.000065000 -0.000023749 15 1 -0.000139612 -0.000202346 0.000029444 16 1 -0.000125317 -0.000117315 0.000008550 17 6 -0.005143125 0.003210383 -0.002383833 18 1 -0.000463335 0.000341380 -0.000263497 19 1 -0.000298436 0.000196153 -0.000185024 20 1 -0.000449554 0.000310909 -0.000241075 21 1 -0.000910613 -0.001697476 0.001483896 22 1 0.000526297 0.001493468 -0.001276410 ------------------------------------------------------------------- Cartesian Forces: Max 0.020857906 RMS 0.004038760 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt155 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000559 at pt 33 Maximum DWI gradient std dev = 0.001939382 at pt 36 Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17333 NET REACTION COORDINATE UP TO THIS POINT = 3.12177 # OF POINTS ALONG THE PATH = 155 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.769636 2.472182 0.179349 2 6 0 -1.205621 1.190155 -0.501339 3 6 0 0.392220 0.948320 -0.762101 4 6 0 0.538592 2.166510 0.128246 5 1 0 -1.834148 1.296070 -1.402435 6 1 0 0.580360 1.166221 -1.841543 7 6 0 1.262193 -0.260298 -0.442535 8 6 0 -1.625641 0.044990 0.373447 9 8 0 1.061859 -1.428257 -0.678424 10 8 0 -1.368404 -0.185874 1.527722 11 8 0 2.491179 0.129599 0.076040 12 8 0 -2.216009 -0.870493 -0.468226 13 6 0 -2.228471 -2.246850 -0.002064 14 1 0 -1.210811 -2.643410 -0.121433 15 1 0 -2.554683 -2.298022 1.041524 16 1 0 -2.937314 -2.730517 -0.680377 17 6 0 3.422033 -0.937835 0.444992 18 1 0 4.345378 -0.382279 0.638846 19 1 0 3.045141 -1.434324 1.344220 20 1 0 3.531670 -1.649557 -0.378975 21 1 0 -1.359728 3.280756 0.541103 22 1 0 1.444089 2.559582 0.534193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515590 0.000000 3 C 2.135039 1.636941 0.000000 4 C 1.344436 2.095692 1.515957 0.000000 5 H 2.240194 1.103738 2.342578 2.954749 0.000000 6 H 2.758991 2.233036 1.117172 2.209613 2.457545 7 C 3.461433 2.863107 1.523068 2.595917 3.595972 8 C 2.581024 1.501024 2.485405 3.040539 2.182300 9 O 4.393583 3.468271 2.470534 3.721138 4.041411 10 O 3.040048 2.457039 3.103140 3.335997 3.316458 11 O 4.016377 3.889021 2.403834 2.822114 4.717521 12 O 3.699301 2.295267 3.193321 4.143306 2.390096 13 C 4.942710 3.620567 4.201760 5.210697 3.829988 14 H 5.143383 3.852346 3.985058 5.124263 4.189154 15 H 5.165712 4.045710 4.740889 5.507673 4.405632 16 H 5.701406 4.289811 4.962491 6.059427 4.236949 17 C 5.410071 5.180643 3.767548 4.248707 6.002562 18 H 5.875581 5.881001 4.400069 4.609627 6.720880 19 H 5.583032 5.325689 4.141446 4.552734 6.229497 20 H 5.983452 5.524569 4.092908 4.876285 6.206142 21 H 1.064362 2.341164 3.194984 2.239557 2.818048 22 H 2.243687 3.157312 2.320123 1.067344 4.011711 6 7 8 9 10 6 H 0.000000 7 C 2.111179 0.000000 8 C 3.321112 3.016391 0.000000 9 O 2.883748 1.208265 3.240300 0.000000 10 O 4.120411 3.287475 1.204914 3.509526 0.000000 11 O 2.898782 1.389729 4.128416 2.244792 4.135612 12 O 3.722081 3.531414 1.376610 3.331621 2.273971 13 C 4.787721 4.040438 2.399363 3.457430 2.706952 14 H 4.547566 3.449358 2.764866 2.636638 2.963786 15 H 5.490132 4.574198 2.607517 4.098058 2.470793 16 H 5.376514 4.877951 3.245685 4.205861 3.716502 17 C 4.210748 2.431392 5.142964 2.659511 4.968504 18 H 4.767131 3.269602 5.992167 3.689278 5.785843 19 H 4.794483 2.783834 4.994695 2.832761 4.590390 20 H 4.333352 2.661692 5.480464 2.497721 5.457892 21 H 3.729907 4.514541 3.251000 5.433796 3.604305 22 H 2.886451 2.989784 3.971430 4.185618 4.053979 11 12 13 14 15 11 O 0.000000 12 O 4.842936 0.000000 13 C 5.284762 1.453211 0.000000 14 H 4.629612 2.067346 1.098699 0.000000 15 H 5.682097 2.105203 1.094581 1.810456 0.000000 16 H 6.182311 2.006235 1.093847 1.816816 1.816150 17 C 1.463567 5.711918 5.817351 4.969211 6.158497 18 H 2.004201 6.672013 6.863154 6.046650 7.172382 19 H 2.088303 5.593082 5.503060 4.660810 5.674119 20 H 2.110700 5.800924 5.803279 4.852339 6.283471 21 H 4.997556 4.357159 5.621760 5.962958 5.727224 22 H 2.685353 5.115327 6.072649 5.877879 6.312200 16 17 18 19 20 16 H 0.000000 17 C 6.702347 0.000000 18 H 7.764804 1.094892 0.000000 19 H 6.447393 1.094148 1.815205 0.000000 20 H 6.565598 1.094299 1.817711 1.803451 0.000000 21 H 6.333735 6.377381 6.780533 6.502296 7.005734 22 H 6.975458 4.018973 4.133156 4.378448 4.786306 21 22 21 H 0.000000 22 H 2.895087 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2809389 0.7800820 0.5661079 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.3938443811 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= 0.000134 -0.000012 -0.000107 Rot= 1.000000 -0.000009 0.000007 -0.000025 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.193156423359 A.U. after 12 cycles NFock= 11 Conv=0.29D-08 -V/T= 0.9951 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.12D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.18D-03 Max=1.76D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.08D-04 Max=3.68D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.61D-05 Max=9.37D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.18D-05 Max=2.53D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.55D-06 Max=3.42D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.80D-07 Max=4.56D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.53D-07 Max=9.43D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.94D-08 Max=1.49D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.45D-09 Max=1.70D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001815419 -0.005524354 0.005768351 2 6 0.017458292 -0.009402303 -0.003804146 3 6 0.004151672 0.003902827 -0.001035972 4 6 0.004417880 0.008887127 -0.002197482 5 1 0.001810919 -0.000839061 -0.000625767 6 1 0.001286217 0.000463892 0.000041164 7 6 -0.004936409 0.000910116 0.001269501 8 6 0.003787531 -0.003485206 -0.000890865 9 8 -0.005283316 0.001130885 0.000645078 10 8 -0.005324178 0.000752885 0.002133723 11 8 -0.007912114 0.002853914 -0.000626392 12 8 -0.002578144 -0.001597682 0.001595374 13 6 -0.001863202 -0.001467044 0.000415212 14 1 -0.000145198 -0.000088069 -0.000015694 15 1 -0.000151016 -0.000190015 0.000031037 16 1 -0.000140942 -0.000112495 0.000012176 17 6 -0.004903452 0.003158257 -0.002251615 18 1 -0.000428596 0.000311926 -0.000248286 19 1 -0.000283625 0.000185414 -0.000177988 20 1 -0.000441359 0.000308343 -0.000235337 21 1 -0.000762887 -0.001602595 0.001329722 22 1 0.000426507 0.001443238 -0.001131795 ------------------------------------------------------------------- Cartesian Forces: Max 0.017458292 RMS 0.003635322 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt156 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000367 at pt 33 Maximum DWI gradient std dev = 0.001917370 at pt 36 Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17332 NET REACTION COORDINATE UP TO THIS POINT = 3.29509 # OF POINTS ALONG THE PATH = 156 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.768051 2.467217 0.184152 2 6 0 -1.191568 1.182465 -0.504280 3 6 0 0.396464 0.951808 -0.763123 4 6 0 0.542411 2.173943 0.126242 5 1 0 -1.816928 1.287956 -1.408209 6 1 0 0.593157 1.170952 -1.841491 7 6 0 1.258319 -0.259535 -0.441587 8 6 0 -1.622259 0.041919 0.372617 9 8 0 1.058271 -1.427496 -0.677955 10 8 0 -1.371880 -0.185383 1.529079 11 8 0 2.486218 0.131431 0.075763 12 8 0 -2.217653 -0.871590 -0.467223 13 6 0 -2.230150 -2.248159 -0.001691 14 1 0 -1.212417 -2.644465 -0.121551 15 1 0 -2.556326 -2.299941 1.041858 16 1 0 -2.938877 -2.731668 -0.680227 17 6 0 3.417864 -0.935105 0.443087 18 1 0 4.341109 -0.379185 0.636346 19 1 0 3.042279 -1.432459 1.342415 20 1 0 3.527134 -1.646369 -0.381391 21 1 0 -1.367241 3.264917 0.554485 22 1 0 1.448286 2.574468 0.523120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517858 0.000000 3 C 2.133047 1.625437 0.000000 4 C 1.344126 2.094581 1.518514 0.000000 5 H 2.241967 1.104215 2.329858 2.950592 0.000000 6 H 2.763407 2.230136 1.117850 2.209194 2.451517 7 C 3.454404 2.843455 1.521030 2.599379 3.575784 8 C 2.578228 1.501761 2.488583 3.048282 2.182165 9 O 4.387194 3.450193 2.471099 3.726018 4.021657 10 O 3.034753 2.457249 3.110376 3.346474 3.316090 11 O 4.007232 3.868750 2.396626 2.820069 4.696465 12 O 3.697738 2.296381 3.200929 4.152761 2.389492 13 C 4.940349 3.619452 4.209355 5.220963 3.827944 14 H 5.140059 3.846077 3.991653 5.133992 4.181489 15 H 5.163272 4.047253 4.748768 5.518710 4.407101 16 H 5.699829 4.290045 4.969846 6.069167 4.236284 17 C 5.400438 5.160277 3.760883 4.246740 5.980999 18 H 5.866004 5.860912 4.392070 4.605299 6.699328 19 H 5.573837 5.307878 4.137434 4.553521 6.211158 20 H 5.974114 5.503049 4.086238 4.874530 6.182525 21 H 1.064190 2.342745 3.193309 2.240623 2.821837 22 H 2.244672 3.156272 2.322451 1.067025 4.005842 6 7 8 9 10 6 H 0.000000 7 C 2.109139 0.000000 8 C 3.329423 3.008576 0.000000 9 O 2.884802 1.208313 3.232356 0.000000 10 O 4.130588 3.287396 1.204890 3.509912 0.000000 11 O 2.887931 1.388611 4.120159 2.244410 4.134903 12 O 3.736474 3.529539 1.376344 3.329432 2.274078 13 C 4.800651 4.039499 2.398770 3.456087 2.708307 14 H 4.558037 3.448891 2.762034 2.635645 2.965988 15 H 5.502730 4.573334 2.608577 4.096856 2.472175 16 H 5.390199 4.876971 3.245728 4.204529 3.717537 17 C 4.199255 2.429542 5.134431 2.658357 4.968210 18 H 4.752868 3.268004 5.984032 3.688275 5.785567 19 H 4.786774 2.782252 4.987205 2.831644 4.590735 20 H 4.321737 2.659784 5.471297 2.496225 5.457537 21 H 3.737453 4.506384 3.238183 5.424091 3.585307 22 H 2.879668 2.999721 3.983052 4.196476 4.072109 11 12 13 14 15 11 O 0.000000 12 O 4.840173 0.000000 13 C 5.283235 1.453210 0.000000 14 H 4.628653 2.067141 1.098728 0.000000 15 H 5.680859 2.105281 1.094562 1.810610 0.000000 16 H 6.180656 2.006346 1.093840 1.816697 1.816125 17 C 1.463008 5.708918 5.815668 4.967920 6.157292 18 H 2.003898 6.669159 6.861604 6.045457 7.171357 19 H 2.087909 5.590728 5.501863 4.659892 5.673380 20 H 2.110229 5.797432 5.801090 4.850470 6.281821 21 H 4.989695 4.344857 5.607848 5.949940 5.711313 22 H 2.691814 5.127885 6.088026 5.893403 6.329761 16 17 18 19 20 16 H 0.000000 17 C 6.700569 0.000000 18 H 7.763102 1.094888 0.000000 19 H 6.446181 1.094173 1.815180 0.000000 20 H 6.563268 1.094349 1.817718 1.803426 0.000000 21 H 6.320886 6.367875 6.772846 6.490766 6.996535 22 H 6.989301 4.025264 4.135857 4.389479 4.791160 21 22 21 H 0.000000 22 H 2.899120 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2814749 0.7812174 0.5668890 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.5249988139 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= 0.000104 -0.000005 -0.000101 Rot= 1.000000 -0.000011 0.000003 -0.000026 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.194662134151 A.U. after 12 cycles NFock= 11 Conv=0.28D-08 -V/T= 0.9951 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.11D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.18D-03 Max=1.74D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.07D-04 Max=3.71D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.48D-05 Max=9.10D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.15D-05 Max=2.54D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.48D-06 Max=3.47D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.68D-07 Max=4.58D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.51D-07 Max=9.29D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=1.89D-08 Max=1.47D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.44D-09 Max=1.74D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001809785 -0.005671570 0.005171060 2 6 0.014517503 -0.008074439 -0.002893869 3 6 0.005401214 0.004000365 -0.001305153 4 6 0.004194592 0.008029287 -0.002322397 5 1 0.001483886 -0.000713101 -0.000476450 6 1 0.001148173 0.000432673 -0.000001598 7 6 -0.003896627 0.000832141 0.000883686 8 6 0.003878113 -0.003476748 -0.000964532 9 8 -0.005545711 0.001178954 0.000772347 10 8 -0.005188986 0.000732176 0.001940190 11 8 -0.007095537 0.002684022 -0.000223475 12 8 -0.002387812 -0.001711481 0.001439658 13 6 -0.001944729 -0.001502397 0.000432244 14 1 -0.000160520 -0.000112730 -0.000006914 15 1 -0.000161760 -0.000175980 0.000032503 16 1 -0.000156756 -0.000106855 0.000016283 17 6 -0.004546049 0.003024537 -0.002067161 18 1 -0.000385192 0.000277446 -0.000228004 19 1 -0.000260694 0.000170044 -0.000166506 20 1 -0.000421810 0.000298669 -0.000224095 21 1 -0.000617863 -0.001489026 0.001192206 22 1 0.000336781 0.001374012 -0.001000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.014517503 RMS 0.003280947 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt157 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000219 at pt 33 Maximum DWI gradient std dev = 0.001873085 at pt 36 Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17334 NET REACTION COORDINATE UP TO THIS POINT = 3.46843 # OF POINTS ALONG THE PATH = 157 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.766294 2.461657 0.188952 2 6 0 -1.178562 1.175136 -0.506753 3 6 0 0.402069 0.955745 -0.764526 4 6 0 0.546421 2.181380 0.123913 5 1 0 -1.801291 1.280348 -1.413029 6 1 0 0.605809 1.175887 -1.841872 7 6 0 1.254965 -0.258731 -0.440911 8 6 0 -1.618478 0.038539 0.371643 9 8 0 1.054124 -1.426601 -0.677339 10 8 0 -1.375620 -0.184869 1.530446 11 8 0 2.481323 0.133332 0.075741 12 8 0 -2.219320 -0.872891 -0.466225 13 6 0 -2.232095 -2.249648 -0.001260 14 1 0 -1.214382 -2.645929 -0.121578 15 1 0 -2.558276 -2.301906 1.042246 16 1 0 -2.940801 -2.732878 -0.680011 17 6 0 3.413624 -0.932238 0.441170 18 1 0 4.336901 -0.376162 0.633824 19 1 0 3.039403 -1.430587 1.340564 20 1 0 3.522378 -1.642974 -0.383917 21 1 0 -1.373974 3.248678 0.567880 22 1 0 1.452012 2.590112 0.512240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519575 0.000000 3 C 2.131189 1.616469 0.000000 4 C 1.343878 2.094239 1.520639 0.000000 5 H 2.243447 1.104626 2.319638 2.947169 0.000000 6 H 2.767692 2.228569 1.118323 2.208813 2.447233 7 C 3.447134 2.825307 1.518918 2.602922 3.557314 8 C 2.575091 1.502317 2.492941 3.056129 2.181872 9 O 4.379833 3.432640 2.471508 3.730589 4.002776 10 O 3.029024 2.457361 3.118986 3.357337 3.315434 11 O 3.997616 3.849599 2.388662 2.817918 4.676844 12 O 3.695911 2.297658 3.210074 4.162471 2.389064 13 C 4.937727 3.618645 4.218523 5.231618 3.826167 14 H 5.136600 3.840596 3.999795 5.144279 4.174682 15 H 5.160508 4.048806 4.758189 5.530130 4.408395 16 H 5.697962 4.290463 4.978741 6.079222 4.235775 17 C 5.390163 5.140793 3.753352 4.244540 5.960616 18 H 5.856085 5.841898 4.383180 4.600953 6.679150 19 H 5.564091 5.290898 4.132979 4.554284 6.193849 20 H 5.963967 5.482305 4.078546 4.872361 6.160061 21 H 1.064078 2.343630 3.191736 2.241462 2.825053 22 H 2.245418 3.156014 2.324579 1.066750 4.000766 6 7 8 9 10 6 H 0.000000 7 C 2.107658 0.000000 8 C 3.337762 3.000881 0.000000 9 O 2.886186 1.208369 3.223321 0.000000 10 O 4.141285 3.288113 1.204871 3.509967 0.000000 11 O 2.877796 1.387298 4.111558 2.244419 4.134420 12 O 3.751166 3.528242 1.376132 3.326650 2.274181 13 C 4.814129 4.039385 2.398203 3.454522 2.709794 14 H 4.569331 3.449401 2.759154 2.634720 2.968501 15 H 5.515851 4.573306 2.609715 4.095432 2.473633 16 H 5.404332 4.876785 3.245807 4.203069 3.718637 17 C 4.188114 2.427239 5.125358 2.657574 4.968093 18 H 4.739090 3.266064 5.975554 3.687709 5.785622 19 H 4.779538 2.780489 4.979256 2.830774 4.591329 20 H 4.310219 2.657168 5.461388 2.495034 5.457220 21 H 3.744717 4.497877 3.225413 5.413360 3.565919 22 H 2.873663 3.010520 3.994772 4.208016 4.090571 11 12 13 14 15 11 O 0.000000 12 O 4.837588 0.000000 13 C 5.282123 1.453208 0.000000 14 H 4.628332 2.066966 1.098752 0.000000 15 H 5.679971 2.105341 1.094545 1.810770 0.000000 16 H 6.179462 2.006437 1.093837 1.816571 1.816102 17 C 1.462246 5.705870 5.814246 4.967078 6.156368 18 H 2.003550 6.666400 6.860393 6.044768 7.170688 19 H 2.087361 5.588352 5.500913 4.659356 5.672935 20 H 2.109585 5.793695 5.799003 4.848880 6.280325 21 H 4.981054 4.332588 5.593915 5.936937 5.695313 22 H 2.699219 5.140863 6.104064 5.909951 6.347847 16 17 18 19 20 16 H 0.000000 17 C 6.699109 0.000000 18 H 7.761779 1.094886 0.000000 19 H 6.445271 1.094214 1.815157 0.000000 20 H 6.561116 1.094414 1.817707 1.803388 0.000000 21 H 6.308026 6.357454 6.764459 6.478461 6.986305 22 H 7.003749 4.032360 4.139583 4.401358 4.796722 21 22 21 H 0.000000 22 H 2.902241 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2820807 0.7822479 0.5676287 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.6462460339 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= 0.000077 0.000002 -0.000093 Rot= 1.000000 -0.000013 -0.000001 -0.000026 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.196015172361 A.U. after 12 cycles NFock= 11 Conv=0.30D-08 -V/T= 0.9951 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.10D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.18D-03 Max=1.71D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.05D-04 Max=3.72D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.43D-05 Max=8.84D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.13D-05 Max=2.54D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.43D-06 Max=3.50D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.60D-07 Max=4.59D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.50D-07 Max=9.17D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.86D-08 Max=1.46D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.44D-09 Max=1.76D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001814237 -0.005604826 0.004654379 2 6 0.012090438 -0.006895213 -0.002169721 3 6 0.005960020 0.004019771 -0.001566506 4 6 0.003918608 0.007186890 -0.002397203 5 1 0.001206985 -0.000595740 -0.000351485 6 1 0.001014577 0.000407052 -0.000039558 7 6 -0.002987321 0.000815714 0.000502176 8 6 0.003827018 -0.003415493 -0.000983118 9 8 -0.005702450 0.001264484 0.000900935 10 8 -0.004977298 0.000671541 0.001734555 11 8 -0.006214987 0.002481669 0.000151089 12 8 -0.002140304 -0.001813862 0.001274924 13 6 -0.002017098 -0.001530791 0.000448050 14 1 -0.000175323 -0.000137656 0.000002193 15 1 -0.000171554 -0.000160899 0.000033904 16 1 -0.000172301 -0.000100216 0.000020638 17 6 -0.004092172 0.002813928 -0.001839841 18 1 -0.000336237 0.000240550 -0.000203851 19 1 -0.000230974 0.000150928 -0.000151063 20 1 -0.000391652 0.000282158 -0.000207708 21 1 -0.000484119 -0.001364444 0.001072428 22 1 0.000261906 0.001284455 -0.000885217 ------------------------------------------------------------------- Cartesian Forces: Max 0.012090438 RMS 0.002965836 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt158 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000123 at pt 33 Maximum DWI gradient std dev = 0.001877557 at pt 36 Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17337 NET REACTION COORDINATE UP TO THIS POINT = 3.64179 # OF POINTS ALONG THE PATH = 158 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.764341 2.455649 0.193776 2 6 0 -1.166480 1.168177 -0.508806 3 6 0 0.408612 0.960094 -0.766364 4 6 0 0.550568 2.188754 0.121267 5 1 0 -1.787163 1.273332 -1.416923 6 1 0 0.618158 1.181049 -1.842730 7 6 0 1.252140 -0.257816 -0.440559 8 6 0 -1.614391 0.034875 0.370556 9 8 0 1.049428 -1.425516 -0.676550 10 8 0 -1.379582 -0.184361 1.531799 11 8 0 2.476604 0.135271 0.076001 12 8 0 -2.220953 -0.874415 -0.465252 13 6 0 -2.234332 -2.251329 -0.000763 14 1 0 -1.216754 -2.647879 -0.121490 15 1 0 -2.560565 -2.303894 1.042695 16 1 0 -2.943139 -2.734131 -0.679712 17 6 0 3.409440 -0.929313 0.439301 18 1 0 4.332871 -0.373278 0.631350 19 1 0 3.036621 -1.428769 1.338728 20 1 0 3.517537 -1.639452 -0.386487 21 1 0 -1.379830 3.232240 0.581339 22 1 0 1.455313 2.606242 0.501510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520829 0.000000 3 C 2.129406 1.609519 0.000000 4 C 1.343680 2.094475 1.522382 0.000000 5 H 2.244636 1.104980 2.311444 2.944319 0.000000 6 H 2.771870 2.228104 1.118612 2.208465 2.444462 7 C 3.439690 2.808529 1.516902 2.606445 3.540489 8 C 2.571766 1.502756 2.498231 3.064048 2.181446 9 O 4.371575 3.415499 2.471811 3.734746 3.984744 10 O 3.022991 2.457405 3.128732 3.368494 3.314506 11 O 3.987699 3.831574 2.380442 2.815752 4.658725 12 O 3.693964 2.299129 3.220358 4.172331 2.388863 13 C 4.935014 3.618210 4.229011 5.242604 3.824749 14 H 5.133231 3.835991 4.009382 5.155131 4.168861 15 H 5.157551 4.050420 4.768891 5.541846 4.409582 16 H 5.695960 4.291123 4.988892 6.089528 4.235506 17 C 5.379470 5.122248 3.745459 4.242245 5.941540 18 H 5.846013 5.823994 4.373934 4.596739 6.660448 19 H 5.554001 5.274805 4.128499 4.555123 6.177690 20 H 5.953237 5.462395 4.070302 4.869896 6.138889 21 H 1.064014 2.343990 3.190216 2.242090 2.827772 22 H 2.245939 3.156353 2.326562 1.066510 3.996334 6 7 8 9 10 6 H 0.000000 7 C 2.106739 0.000000 8 C 3.346135 2.993422 0.000000 9 O 2.887933 1.208432 3.213270 0.000000 10 O 4.152439 3.289612 1.204858 3.509609 0.000000 11 O 2.868624 1.385881 4.102814 2.244822 4.134209 12 O 3.766023 3.527489 1.375973 3.323214 2.274268 13 C 4.828122 4.040174 2.397694 3.452787 2.711402 14 H 4.581512 3.451035 2.756337 2.633978 2.971329 15 H 5.529446 4.574188 2.610911 4.093824 2.475149 16 H 5.418863 4.877468 3.245925 4.201556 3.719788 17 C 4.177625 2.424667 5.115981 2.657254 4.968223 18 H 4.726108 3.263928 5.966953 3.687656 5.786071 19 H 4.773027 2.778735 4.971068 2.830245 4.592240 20 H 4.299101 2.654029 5.450979 2.494287 5.457003 21 H 3.751726 4.489102 3.212879 5.401692 3.546341 22 H 2.868355 3.021854 4.006514 4.219910 4.109207 11 12 13 14 15 11 O 0.000000 12 O 4.835232 0.000000 13 C 5.281541 1.453211 0.000000 14 H 4.628803 2.066824 1.098768 0.000000 15 H 5.679533 2.105386 1.094530 1.810933 0.000000 16 H 6.178850 2.006511 1.093836 1.816441 1.816082 17 C 1.461338 5.702856 5.813222 4.966853 6.155852 18 H 2.003188 6.663804 6.859650 6.044742 7.170491 19 H 2.086700 5.586031 5.500344 4.659362 5.672915 20 H 2.108810 5.789798 5.797170 4.847748 6.279121 21 H 4.971787 4.320586 5.580193 5.924218 5.679416 22 H 2.707358 5.154080 6.120601 5.927381 6.366285 16 17 18 19 20 16 H 0.000000 17 C 6.698121 0.000000 18 H 7.760981 1.094889 0.000000 19 H 6.444811 1.094266 1.815133 0.000000 20 H 6.559317 1.094490 1.817679 1.803340 0.000000 21 H 6.295377 6.346323 6.755532 6.465577 6.975262 22 H 7.018636 4.040128 4.144242 4.413930 4.802835 21 22 21 H 0.000000 22 H 2.904528 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2827308 0.7831538 0.5683156 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.7555233322 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= 0.000053 0.000008 -0.000083 Rot= 1.000000 -0.000016 -0.000004 -0.000025 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.197231231527 A.U. after 12 cycles NFock= 11 Conv=0.29D-08 -V/T= 0.9950 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.09D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.18D-03 Max=1.69D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.04D-04 Max=3.72D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.39D-05 Max=8.61D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.12D-05 Max=2.54D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.40D-06 Max=3.52D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.55D-07 Max=4.59D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.49D-07 Max=9.09D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.85D-08 Max=1.47D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.43D-09 Max=1.78D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001820987 -0.005360457 0.004216662 2 6 0.010126173 -0.005874461 -0.001608242 3 6 0.005986259 0.003945855 -0.001804094 4 6 0.003607355 0.006379227 -0.002426343 5 1 0.000978747 -0.000489994 -0.000250420 6 1 0.000882744 0.000381918 -0.000072883 7 6 -0.002234397 0.000860975 0.000152254 8 6 0.003661973 -0.003302959 -0.000961029 9 8 -0.005745149 0.001396330 0.001022447 10 8 -0.004705060 0.000578326 0.001520401 11 8 -0.005323689 0.002254430 0.000471446 12 8 -0.001846123 -0.001897538 0.001104622 13 6 -0.002079653 -0.001547979 0.000463559 14 1 -0.000189260 -0.000161612 0.000011335 15 1 -0.000180203 -0.000145065 0.000035290 16 1 -0.000187159 -0.000092326 0.000025047 17 6 -0.003575520 0.002541326 -0.001583871 18 1 -0.000285346 0.000203849 -0.000177320 19 1 -0.000196871 0.000129454 -0.000132622 20 1 -0.000353046 0.000259857 -0.000187113 21 1 -0.000366274 -0.001236238 0.000969022 22 1 0.000203510 0.001177082 -0.000788149 ------------------------------------------------------------------- Cartesian Forces: Max 0.010126173 RMS 0.002678549 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt159 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000071 at pt 28 Maximum DWI gradient std dev = 0.001959392 at pt 36 Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17339 NET REACTION COORDINATE UP TO THIS POINT = 3.81518 # OF POINTS ALONG THE PATH = 159 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.762165 2.449333 0.198665 2 6 0 -1.155169 1.161570 -0.510494 3 6 0 0.415708 0.964795 -0.768684 4 6 0 0.554806 2.196020 0.118302 5 1 0 -1.774400 1.266946 -1.419953 6 1 0 0.630023 1.186418 -1.844112 7 6 0 1.249811 -0.256707 -0.440561 8 6 0 -1.610089 0.030958 0.369383 9 8 0 1.044205 -1.424169 -0.675566 10 8 0 -1.383728 -0.183891 1.533113 11 8 0 2.472145 0.137218 0.076553 12 8 0 -2.222489 -0.876180 -0.464325 13 6 0 -2.236897 -2.253215 -0.000190 14 1 0 -1.219593 -2.650386 -0.121259 15 1 0 -2.563234 -2.305874 1.043216 16 1 0 -2.945955 -2.735403 -0.679316 17 6 0 3.405423 -0.926411 0.437539 18 1 0 4.329109 -0.370581 0.628984 19 1 0 3.034027 -1.427061 1.336962 20 1 0 3.512742 -1.635882 -0.389032 21 1 0 -1.384773 3.215742 0.594949 22 1 0 1.458279 2.622579 0.490833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521739 0.000000 3 C 2.127675 1.604069 0.000000 4 C 1.343517 2.095110 1.523813 0.000000 5 H 2.245569 1.105290 2.304782 2.941871 0.000000 6 H 2.775983 2.228468 1.118747 2.208172 2.442877 7 C 3.432100 2.792907 1.515077 2.609833 3.525135 8 C 2.568396 1.503137 2.504217 3.072020 2.180914 9 O 4.362484 3.398608 2.472008 3.738382 3.967461 10 O 3.016780 2.457404 3.139382 3.379879 3.313330 11 O 3.977631 3.814621 2.372392 2.813645 4.642086 12 O 3.692038 2.300811 3.231394 4.182252 2.388933 13 C 4.932377 3.618191 4.240576 5.253888 3.823764 14 H 5.130178 3.832318 4.020311 5.166578 4.164121 15 H 5.154524 4.052139 4.780622 5.553799 4.410726 16 H 5.693968 4.292064 5.000023 6.100037 4.235550 17 C 5.368566 5.104648 3.737650 4.239989 5.923821 18 H 5.835937 5.807168 4.364792 4.592777 6.643227 19 H 5.543755 5.259607 4.124356 4.556137 6.162729 20 H 5.942155 5.443334 4.061930 4.867263 6.119075 21 H 1.063986 2.344002 3.188729 2.242542 2.830096 22 H 2.246274 3.157105 2.328429 1.066300 3.992374 6 7 8 9 10 6 H 0.000000 7 C 2.106348 0.000000 8 C 3.354512 2.986266 0.000000 9 O 2.890019 1.208498 3.202278 0.000000 10 O 4.163964 3.291841 1.204852 3.508762 0.000000 11 O 2.860628 1.384444 4.094103 2.245579 4.134300 12 O 3.780866 3.527205 1.375865 3.319066 2.274323 13 C 4.842557 4.041918 2.397273 3.450954 2.713120 14 H 4.594602 3.453926 2.753692 2.633561 2.974472 15 H 5.543434 4.576023 2.612149 4.092093 2.476700 16 H 5.433696 4.879076 3.246084 4.200086 3.720969 17 C 4.168072 2.422030 5.106522 2.657465 4.968661 18 H 4.714201 3.261744 5.958414 3.688156 5.786952 19 H 4.767467 2.777183 4.962846 2.830136 4.593528 20 H 4.288672 2.650592 5.440308 2.494114 5.456953 21 H 3.758535 4.480091 3.200703 5.389148 3.526707 22 H 2.863657 3.033355 4.018225 4.231797 4.127908 11 12 13 14 15 11 O 0.000000 12 O 4.833127 0.000000 13 C 5.281585 1.453222 0.000000 14 H 4.630204 2.066713 1.098777 0.000000 15 H 5.679628 2.105425 1.094515 1.811094 0.000000 16 H 6.178924 2.006572 1.093838 1.816310 1.816064 17 C 1.460351 5.699937 5.812727 4.967406 6.155862 18 H 2.002836 6.661411 6.859490 6.045533 7.170867 19 H 2.085979 5.583822 5.500286 4.660066 5.673440 20 H 2.107960 5.785818 5.795745 4.847258 6.278352 21 H 4.962043 4.309021 5.566848 5.911996 5.663741 22 H 2.715985 5.167368 6.137491 5.945571 6.384931 16 17 18 19 20 16 H 0.000000 17 C 6.697748 0.000000 18 H 7.760837 1.094894 0.000000 19 H 6.444945 1.094326 1.815109 0.000000 20 H 6.558047 1.094571 1.817635 1.803283 0.000000 21 H 6.283086 6.334682 6.746208 6.452286 6.963629 22 H 7.033811 4.048400 4.149670 4.427020 4.809311 21 22 21 H 0.000000 22 H 2.906136 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2834083 0.7839210 0.5689424 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.8518063708 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= 0.000031 0.000009 -0.000071 Rot= 1.000000 -0.000017 -0.000008 -0.000023 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.198322038654 A.U. after 12 cycles NFock= 11 Conv=0.30D-08 -V/T= 0.9950 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.08D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.18D-03 Max=1.67D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.03D-04 Max=3.72D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.36D-05 Max=8.40D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.11D-05 Max=2.54D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.38D-06 Max=3.54D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.51D-07 Max=4.59D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.48D-07 Max=9.03D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.85D-08 Max=1.47D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.43D-09 Max=1.79D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001822288 -0.004990514 0.003844788 2 6 0.008525606 -0.004995770 -0.001172857 3 6 0.005658216 0.003783095 -0.002003549 4 6 0.003277752 0.005615389 -0.002420473 5 1 0.000792283 -0.000396759 -0.000170371 6 1 0.000752907 0.000353849 -0.000101931 7 6 -0.001632076 0.000953171 -0.000143032 8 6 0.003414359 -0.003145701 -0.000911903 9 8 -0.005675480 0.001568230 0.001128236 10 8 -0.004388302 0.000461107 0.001302459 11 8 -0.004462188 0.002011185 0.000721548 12 8 -0.001517775 -0.001958045 0.000930108 13 6 -0.002131527 -0.001549260 0.000479227 14 1 -0.000202082 -0.000183604 0.000020358 15 1 -0.000187580 -0.000128410 0.000036688 16 1 -0.000200963 -0.000083009 0.000029411 17 6 -0.003034399 0.002227757 -0.001315106 18 1 -0.000235803 0.000169298 -0.000149840 19 1 -0.000161342 0.000107195 -0.000112402 20 1 -0.000309053 0.000233298 -0.000163588 21 1 -0.000265223 -0.001109933 0.000879299 22 1 0.000160381 0.001057431 -0.000707071 ------------------------------------------------------------------- Cartesian Forces: Max 0.008525606 RMS 0.002411743 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt160 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 27 Maximum DWI gradient std dev = 0.002109849 at pt 36 Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17340 NET REACTION COORDINATE UP TO THIS POINT = 3.98858 # OF POINTS ALONG THE PATH = 160 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.759745 2.442829 0.203665 2 6 0 -1.144504 1.155290 -0.511854 3 6 0 0.423049 0.969780 -0.771519 4 6 0 0.559102 2.203140 0.115010 5 1 0 -1.762857 1.261213 -1.422184 6 1 0 0.641219 1.191930 -1.846071 7 6 0 1.247933 -0.255318 -0.440917 8 6 0 -1.605653 0.026816 0.368144 9 8 0 1.038486 -1.422474 -0.674369 10 8 0 -1.388026 -0.183496 1.534366 11 8 0 2.468010 0.139143 0.077386 12 8 0 -2.223860 -0.878204 -0.463469 13 6 0 -2.239830 -2.255314 0.000473 14 1 0 -1.222964 -2.653528 -0.120857 15 1 0 -2.566329 -2.307813 1.043821 16 1 0 -2.949319 -2.736665 -0.678804 17 6 0 3.401662 -0.923606 0.435933 18 1 0 4.325675 -0.368098 0.626783 19 1 0 3.031691 -1.425508 1.335322 20 1 0 3.508113 -1.632342 -0.391483 21 1 0 -1.388795 3.199273 0.608814 22 1 0 1.461017 2.638870 0.480089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522420 0.000000 3 C 2.125996 1.599707 0.000000 4 C 1.343379 2.096001 1.524999 0.000000 5 H 2.246294 1.105568 2.299236 2.939675 0.000000 6 H 2.780084 2.229413 1.118754 2.207970 2.442143 7 C 3.424362 2.778238 1.513472 2.612961 3.511070 8 C 2.565098 1.503499 2.510706 3.080036 2.180303 9 O 4.352602 3.381823 2.472060 3.741391 3.950814 10 O 3.010495 2.457370 3.150738 3.391447 3.311929 11 O 3.967532 3.798686 2.364839 2.811660 4.626877 12 O 3.690252 2.302705 3.242848 4.192159 2.389302 13 C 4.929958 3.618624 4.253014 5.265449 3.823274 14 H 5.127644 3.829638 4.032503 5.178669 4.160545 15 H 5.151524 4.053985 4.793168 5.565941 4.411881 16 H 5.692112 4.293314 5.011905 6.110714 4.235957 17 C 5.357624 5.087999 3.730279 4.237886 5.907477 18 H 5.825962 5.791378 4.356105 4.589145 6.627454 19 H 5.533503 5.245301 4.120825 4.557406 6.148984 20 H 5.930921 5.425147 4.053774 4.864579 6.100666 21 H 1.063982 2.343809 3.187278 2.242861 2.832129 22 H 2.246470 3.158117 2.330185 1.066112 3.988728 6 7 8 9 10 6 H 0.000000 7 C 2.106440 0.000000 8 C 3.362837 2.979452 0.000000 9 O 2.892372 1.208561 3.190415 0.000000 10 O 4.175762 3.294721 1.204852 3.507355 0.000000 11 O 2.853982 1.383049 4.085570 2.246625 4.134719 12 O 3.795487 3.527300 1.375798 3.314153 2.274331 13 C 4.857331 4.044664 2.396974 3.449115 2.714927 14 H 4.608588 3.458205 2.751330 2.633634 2.977930 15 H 5.557701 4.578841 2.613414 4.090317 2.478256 16 H 5.448700 4.881660 3.246285 4.198775 3.722154 17 C 4.159697 2.419508 5.097165 2.658240 4.969449 18 H 4.703606 3.259631 5.950084 3.689215 5.788278 19 H 4.763046 2.775997 4.954759 2.830501 4.595228 20 H 4.279185 2.647083 5.429589 2.494619 5.457126 21 H 3.765215 4.470847 3.188954 5.375760 3.507103 22 H 2.859498 3.044665 4.029866 4.243327 4.146601 11 12 13 14 15 11 O 0.000000 12 O 4.831269 0.000000 13 C 5.282339 1.453248 0.000000 14 H 4.632667 2.066627 1.098777 0.000000 15 H 5.680331 2.105467 1.094501 1.811250 0.000000 16 H 6.179769 2.006623 1.093842 1.816182 1.816049 17 C 1.459348 5.697146 5.812874 4.968884 6.156498 18 H 2.002511 6.659223 6.860007 6.047276 7.171898 19 H 2.085251 5.581757 5.500849 4.661608 5.674616 20 H 2.107086 5.781817 5.794874 4.847592 6.278152 21 H 4.951944 4.298016 5.553995 5.900440 5.648346 22 H 2.724856 5.180582 6.154620 5.964425 6.403670 16 17 18 19 20 16 H 0.000000 17 C 6.698117 0.000000 18 H 7.761456 1.094903 0.000000 19 H 6.445799 1.094387 1.815085 0.000000 20 H 6.557477 1.094649 1.817577 1.803223 0.000000 21 H 6.271248 6.322696 6.736588 6.438719 6.951604 22 H 7.049147 4.057005 4.155676 4.440451 4.815962 21 22 21 H 0.000000 22 H 2.907241 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2841060 0.7845392 0.5695047 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.9348008575 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= 0.000011 0.000007 -0.000059 Rot= 1.000000 -0.000019 -0.000012 -0.000020 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.199297081846 A.U. after 12 cycles NFock= 11 Conv=0.28D-08 -V/T= 0.9950 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.08D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.18D-03 Max=1.69D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.03D-04 Max=3.71D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.35D-05 Max=8.22D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.11D-05 Max=2.54D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.36D-06 Max=3.56D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.48D-07 Max=4.60D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.48D-07 Max=8.99D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.85D-08 Max=1.48D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.43D-09 Max=1.80D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001812096 -0.004547225 0.003521883 2 6 0.007189821 -0.004233328 -0.000828691 3 6 0.005126627 0.003549128 -0.002153059 4 6 0.002944258 0.004899873 -0.002391020 5 1 0.000639043 -0.000315410 -0.000107385 6 1 0.000627223 0.000321426 -0.000126663 7 6 -0.001157845 0.001069480 -0.000368931 8 6 0.003113106 -0.002953224 -0.000846518 9 8 -0.005502001 0.001761638 0.001210815 10 8 -0.004041208 0.000327831 0.001086603 11 8 -0.003655900 0.001762621 0.000895187 12 8 -0.001168081 -0.001993258 0.000751501 13 6 -0.002171638 -0.001530480 0.000495017 14 1 -0.000213611 -0.000202875 0.000029218 15 1 -0.000193599 -0.000110665 0.000038092 16 1 -0.000213366 -0.000072262 0.000033736 17 6 -0.002504539 0.001895556 -0.001048234 18 1 -0.000190041 0.000137885 -0.000122549 19 1 -0.000127346 0.000085609 -0.000091660 20 1 -0.000263017 0.000204158 -0.000138510 21 1 -0.000179637 -0.000988880 0.000800284 22 1 0.000129654 0.000932402 -0.000639116 ------------------------------------------------------------------- Cartesian Forces: Max 0.007189821 RMS 0.002162455 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt161 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000029 at pt 26 Maximum DWI gradient std dev = 0.002315184 at pt 36 Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17340 NET REACTION COORDINATE UP TO THIS POINT = 4.16198 # OF POINTS ALONG THE PATH = 161 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.757062 2.436230 0.208818 2 6 0 -1.134414 1.149326 -0.512909 3 6 0 0.430400 0.974981 -0.774892 4 6 0 0.563429 2.210085 0.111369 5 1 0 -1.752433 1.256153 -1.423668 6 1 0 0.651563 1.197487 -1.848656 7 6 0 1.246467 -0.253572 -0.441605 8 6 0 -1.601156 0.022481 0.366853 9 8 0 1.032316 -1.420351 -0.672947 10 8 0 -1.392444 -0.183211 1.535534 11 8 0 2.464251 0.141024 0.078477 12 8 0 -2.224991 -0.880503 -0.462714 13 6 0 -2.243176 -2.257626 0.001242 14 1 0 -1.226944 -2.657381 -0.120246 15 1 0 -2.569903 -2.309656 1.044528 16 1 0 -2.953311 -2.737876 -0.678150 17 6 0 3.398218 -0.920964 0.434528 18 1 0 4.322603 -0.365851 0.624799 19 1 0 3.029653 -1.424140 1.333853 20 1 0 3.503745 -1.628909 -0.393777 21 1 0 -1.391883 3.182899 0.623031 22 1 0 1.463632 2.654901 0.469155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522960 0.000000 3 C 2.124382 1.596144 0.000000 4 C 1.343255 2.097046 1.525987 0.000000 5 H 2.246855 1.105822 2.294500 2.937609 0.000000 6 H 2.784224 2.230751 1.118656 2.207899 2.441977 7 C 3.416463 2.764381 1.512081 2.615708 3.498160 8 C 2.561963 1.503865 2.517550 3.088092 2.179633 9 O 4.341958 3.365051 2.471904 3.743670 3.934728 10 O 3.004223 2.457306 3.162632 3.403168 3.310323 11 O 3.957501 3.783755 2.358023 2.809843 4.613066 12 O 3.688698 2.304796 3.254440 4.201975 2.389988 13 C 4.927871 3.619535 4.266163 5.277273 3.823329 14 H 5.125812 3.828024 4.045912 5.191465 4.158220 15 H 5.148615 4.055958 4.806345 5.578227 4.413076 16 H 5.690483 4.294885 5.024358 6.121529 4.236764 17 C 5.346780 5.072326 3.723607 4.236027 5.892533 18 H 5.816158 5.776606 4.348127 4.585896 6.613107 19 H 5.523348 5.231894 4.118095 4.558982 6.136469 20 H 5.919708 5.407892 4.046101 4.861944 6.083721 21 H 1.063995 2.343517 3.185877 2.243082 2.833960 22 H 2.246569 3.159280 2.331814 1.065945 3.985267 6 7 8 9 10 6 H 0.000000 7 C 2.106959 0.000000 8 C 3.371033 2.973006 0.000000 9 O 2.894882 1.208616 3.177754 0.000000 10 O 4.187724 3.298164 1.204858 3.505334 0.000000 11 O 2.848824 1.381734 4.077345 2.247881 4.135486 12 O 3.809651 3.527678 1.375766 3.308426 2.274279 13 C 4.872314 4.048452 2.396821 3.447377 2.716799 14 H 4.623440 3.464005 2.749356 2.634384 2.981697 15 H 5.572110 4.582658 2.614685 4.088589 2.479771 16 H 5.463724 4.885270 3.246525 4.197752 3.723307 17 C 4.152696 2.417241 5.088065 2.659583 4.970608 18 H 4.694523 3.257673 5.942075 3.690814 5.790040 19 H 4.759896 2.775289 4.946938 2.831363 4.597339 20 H 4.270847 2.643698 5.419008 2.495875 5.457559 21 H 3.771839 4.461354 3.177682 5.361549 3.487601 22 H 2.855829 3.055465 4.041414 4.254188 4.165239 11 12 13 14 15 11 O 0.000000 12 O 4.829637 0.000000 13 C 5.283877 1.453291 0.000000 14 H 4.636322 2.066562 1.098768 0.000000 15 H 5.681707 2.105521 1.094487 1.811395 0.000000 16 H 6.181466 2.006663 1.093849 1.816061 1.816038 17 C 1.458385 5.694486 5.813754 4.971423 6.157844 18 H 2.002214 6.657217 6.861275 6.050097 7.173646 19 H 2.084559 5.579828 5.502116 4.664109 5.676520 20 H 2.106236 5.777827 5.794690 4.848917 6.278641 21 H 4.941591 4.287674 5.541718 5.889698 5.633254 22 H 2.733761 5.193593 6.171896 5.983890 6.422405 16 17 18 19 20 16 H 0.000000 17 C 6.699339 0.000000 18 H 7.762931 1.094916 0.000000 19 H 6.447474 1.094446 1.815062 0.000000 20 H 6.557762 1.094719 1.817509 1.803163 0.000000 21 H 6.259929 6.310491 6.726737 6.424956 6.939349 22 H 7.064542 4.065789 4.162077 4.454066 4.822628 21 22 21 H 0.000000 22 H 2.907994 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2848240 0.7850001 0.5699999 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.0046321797 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= -0.000009 0.000002 -0.000045 Rot= 1.000000 -0.000020 -0.000016 -0.000017 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.200165073139 A.U. after 12 cycles NFock= 11 Conv=0.30D-08 -V/T= 0.9950 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.08D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.18D-03 Max=1.70D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.02D-04 Max=3.69D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.33D-05 Max=8.07D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.11D-05 Max=2.55D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.35D-06 Max=3.59D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.46D-07 Max=4.69D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.48D-07 Max=8.97D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.85D-08 Max=1.49D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.43D-09 Max=1.80D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001786865 -0.004073050 0.003232940 2 6 0.006043873 -0.003563726 -0.000549379 3 6 0.004499786 0.003265681 -0.002244406 4 6 0.002617898 0.004236918 -0.002346351 5 1 0.000511412 -0.000244652 -0.000057659 6 1 0.000508579 0.000284878 -0.000146630 7 6 -0.000786183 0.001186119 -0.000520593 8 6 0.002782453 -0.002736004 -0.000772508 9 8 -0.005236911 0.001951676 0.001265118 10 8 -0.003675924 0.000185008 0.000879274 11 8 -0.002918602 0.001520963 0.000993554 12 8 -0.000809379 -0.002002597 0.000568828 13 6 -0.002198837 -0.001488790 0.000510529 14 1 -0.000223707 -0.000218846 0.000037927 15 1 -0.000198184 -0.000091558 0.000039460 16 1 -0.000224024 -0.000060272 0.000038083 17 6 -0.002014623 0.001564755 -0.000795137 18 1 -0.000149532 0.000109716 -0.000096243 19 1 -0.000097413 0.000065859 -0.000071518 20 1 -0.000218062 0.000174021 -0.000113174 21 1 -0.000107503 -0.000874770 0.000729324 22 1 0.000108017 0.000808669 -0.000581440 ------------------------------------------------------------------- Cartesian Forces: Max 0.006043873 RMS 0.001930281 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt162 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 25 Maximum DWI gradient std dev = 0.002568992 at pt 36 Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17340 NET REACTION COORDINATE UP TO THIS POINT = 4.33538 # OF POINTS ALONG THE PATH = 162 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.754102 2.429613 0.214154 2 6 0 -1.124883 1.143685 -0.513659 3 6 0 0.437583 0.980329 -0.778802 4 6 0 0.567769 2.216822 0.107347 5 1 0 -1.743083 1.251800 -1.424431 6 1 0 0.660884 1.202965 -1.851901 7 6 0 1.245381 -0.251411 -0.442579 8 6 0 -1.596665 0.017981 0.365524 9 8 0 1.025751 -1.417731 -0.671293 10 8 0 -1.396948 -0.183078 1.536595 11 8 0 2.460917 0.142843 0.079789 12 8 0 -2.225804 -0.883090 -0.462102 13 6 0 -2.246986 -2.260141 0.002136 14 1 0 -1.231617 -2.662021 -0.119380 15 1 0 -2.574015 -2.311327 1.045354 16 1 0 -2.958015 -2.738989 -0.677325 17 6 0 3.395130 -0.918542 0.433362 18 1 0 4.319909 -0.363866 0.623087 19 1 0 3.027910 -1.422977 1.332596 20 1 0 3.499708 -1.625654 -0.395850 21 1 0 -1.394016 3.166685 0.637678 22 1 0 1.466208 2.670504 0.457916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523417 0.000000 3 C 2.122851 1.593199 0.000000 4 C 1.343142 2.098175 1.526802 0.000000 5 H 2.247284 1.106058 2.290379 2.935583 0.000000 6 H 2.788447 2.232346 1.118469 2.207993 2.442166 7 C 3.408389 2.751272 1.510883 2.617967 3.486344 8 C 2.559060 1.504245 2.524630 3.096179 2.178918 9 O 4.330583 3.348273 2.471476 3.745131 3.919190 10 O 2.998042 2.457207 3.174915 3.415023 3.308528 11 O 3.947622 3.769858 2.352115 2.808231 4.600660 12 O 3.687441 2.307055 3.265924 4.211624 2.390993 13 C 4.926199 3.620938 4.279885 5.289339 3.823969 14 H 5.124841 3.827565 4.060514 5.205027 4.157252 15 H 5.145822 4.058031 4.819986 5.590599 4.414313 16 H 5.689149 4.296781 5.037232 6.132449 4.237998 17 C 5.336134 5.057682 3.717814 4.234474 5.879031 18 H 5.806578 5.762870 4.341038 4.583066 6.600195 19 H 5.513345 5.219397 4.116270 4.560884 6.125194 20 H 5.908654 5.391657 4.039110 4.859434 6.068325 21 H 1.064020 2.343190 3.184544 2.243232 2.835653 22 H 2.246604 3.160520 2.333288 1.065795 3.981896 6 7 8 9 10 6 H 0.000000 7 C 2.107851 0.000000 8 C 3.379007 2.966956 0.000000 9 O 2.897415 1.208657 3.164384 0.000000 10 O 4.199726 3.302076 1.204873 3.502658 0.000000 11 O 2.845243 1.380518 4.069546 2.249270 4.136621 12 O 3.823106 3.528247 1.375758 3.301850 2.274161 13 C 4.887358 4.053319 2.396833 3.445863 2.718698 14 H 4.639107 3.471458 2.747873 2.636015 2.985757 15 H 5.586494 4.587482 2.615924 4.087017 2.481179 16 H 5.478601 4.889959 3.246798 4.197160 3.724386 17 C 4.147207 2.415317 5.079340 2.661467 4.972127 18 H 4.687109 3.255920 5.934475 3.692903 5.792205 19 H 4.758089 2.775108 4.939462 2.832709 4.599819 20 H 4.263812 2.640590 5.408719 2.497912 5.458261 21 H 3.778467 4.451601 3.166934 5.346546 3.468281 22 H 2.852626 3.065492 4.052851 4.264128 4.183796 11 12 13 14 15 11 O 0.000000 12 O 4.828202 0.000000 13 C 5.286276 1.453353 0.000000 14 H 4.641308 2.066510 1.098748 0.000000 15 H 5.683820 2.105596 1.094473 1.811526 0.000000 16 H 6.184093 2.006693 1.093858 1.815951 1.816032 17 C 1.457500 5.691925 5.815437 4.975141 6.159958 18 H 2.001944 6.655343 6.863349 6.054108 7.176149 19 H 2.083938 5.577986 5.504135 4.667659 5.679194 20 H 2.105446 5.773844 5.795296 4.851384 6.279915 21 H 4.931062 4.278091 5.530092 5.879909 5.618471 22 H 2.742535 5.206286 6.189249 6.003945 6.441051 16 17 18 19 20 16 H 0.000000 17 C 6.701500 0.000000 18 H 7.765338 1.094933 0.000000 19 H 6.450037 1.094498 1.815043 0.000000 20 H 6.559034 1.094777 1.817436 1.803108 0.000000 21 H 6.249185 6.298154 6.716691 6.411032 6.926993 22 H 7.079911 4.074629 4.168728 4.467725 4.829184 21 22 21 H 0.000000 22 H 2.908503 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2855660 0.7852978 0.5704262 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.0616382611 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= -0.000031 -0.000006 -0.000030 Rot= 1.000000 -0.000020 -0.000020 -0.000013 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.200934697563 A.U. after 12 cycles NFock= 11 Conv=0.29D-08 -V/T= 0.9949 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.08D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.17D-03 Max=1.72D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.01D-04 Max=3.68D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.33D-05 Max=7.95D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.11D-05 Max=2.56D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.35D-06 Max=3.61D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.44D-07 Max=4.78D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.47D-07 Max=8.97D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.85D-08 Max=1.51D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.43D-09 Max=1.80D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001745379 -0.003597448 0.002967134 2 6 0.005041199 -0.002970757 -0.000317659 3 6 0.003848041 0.002952693 -0.002273676 4 6 0.002306144 0.003631780 -0.002290534 5 1 0.000403861 -0.000183219 -0.000018149 6 1 0.000399706 0.000245484 -0.000161215 7 6 -0.000495927 0.001283222 -0.000602269 8 6 0.002441971 -0.002504145 -0.000695035 9 8 -0.004893878 0.002113150 0.001289285 10 8 -0.003303162 0.000037662 0.000686679 11 8 -0.002257565 0.001298475 0.001022341 12 8 -0.000453254 -0.001986439 0.000383099 13 6 -0.002212110 -0.001423043 0.000525134 14 1 -0.000232261 -0.000231066 0.000046491 15 1 -0.000201265 -0.000070982 0.000040715 16 1 -0.000232593 -0.000047356 0.000042493 17 6 -0.001584637 0.001251291 -0.000564386 18 1 -0.000114949 0.000084380 -0.000071449 19 1 -0.000073390 0.000048752 -0.000052874 20 1 -0.000176740 0.000144252 -0.000088679 21 1 -0.000047059 -0.000768334 0.000664318 22 1 0.000092489 0.000691648 -0.000531764 ------------------------------------------------------------------- Cartesian Forces: Max 0.005041199 RMS 0.001715741 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt163 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 24 Maximum DWI gradient std dev = 0.002870966 at pt 36 Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17339 NET REACTION COORDINATE UP TO THIS POINT = 4.50877 # OF POINTS ALONG THE PATH = 163 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.750861 2.423040 0.219692 2 6 0 -1.115937 1.138392 -0.514093 3 6 0 0.444454 0.985755 -0.783224 4 6 0 0.572099 2.223326 0.102915 5 1 0 -1.734803 1.248201 -1.424477 6 1 0 0.669034 1.208225 -1.855821 7 6 0 1.244651 -0.248798 -0.443778 8 6 0 -1.592243 0.013350 0.364169 9 8 0 1.018874 -1.414571 -0.669409 10 8 0 -1.401500 -0.183145 1.537530 11 8 0 2.458054 0.144597 0.081269 12 8 0 -2.226210 -0.885974 -0.461682 13 6 0 -2.251309 -2.262835 0.003174 14 1 0 -1.237069 -2.667516 -0.118205 15 1 0 -2.578724 -2.312726 1.046320 16 1 0 -2.963516 -2.739947 -0.676292 17 6 0 3.392405 -0.916386 0.432466 18 1 0 4.317593 -0.362180 0.621705 19 1 0 3.026416 -1.422021 1.331582 20 1 0 3.496039 -1.622648 -0.397646 21 1 0 -1.395159 3.150707 0.652803 22 1 0 1.468810 2.685558 0.446266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523825 0.000000 3 C 2.121416 1.590769 0.000000 4 C 1.343036 2.099344 1.527455 0.000000 5 H 2.247595 1.106279 2.286754 2.933529 0.000000 6 H 2.792782 2.234106 1.118210 2.208274 2.442557 7 C 3.400144 2.738908 1.509855 2.619656 3.475619 8 C 2.556443 1.504636 2.531840 3.104291 2.178172 9 O 4.318532 3.331539 2.470723 3.745715 3.904256 10 O 2.992028 2.457064 3.187439 3.426998 3.306559 11 O 3.937969 3.757060 2.347229 2.806851 4.589691 12 O 3.686529 2.309439 3.277072 4.221025 2.392312 13 C 4.925002 3.622841 4.294053 5.301624 3.825224 14 H 5.124874 3.828359 4.076292 5.219418 4.157755 15 H 5.143139 4.060154 4.833923 5.602988 4.415568 16 H 5.688152 4.298996 5.050401 6.143437 4.239675 17 C 5.325757 5.044129 3.713012 4.233264 5.867021 18 H 5.797265 5.750217 4.334969 4.580688 6.588754 19 H 5.503509 5.207813 4.115375 4.563096 6.115157 20 H 5.897869 5.376544 4.032940 4.857108 6.054574 21 H 1.064051 2.342867 3.183295 2.243327 2.837249 22 H 2.246595 3.161792 2.334584 1.065664 3.978544 6 7 8 9 10 6 H 0.000000 7 C 2.109056 0.000000 8 C 3.386658 2.961329 0.000000 9 O 2.899831 1.208681 3.150424 0.000000 10 O 4.211633 3.306359 1.204894 3.499314 0.000000 11 O 2.843276 1.379414 4.062286 2.250725 4.138148 12 O 3.835587 3.528908 1.375764 3.294410 2.273976 13 C 4.902298 4.059291 2.397019 3.444708 2.720575 14 H 4.655525 3.480680 2.746976 2.638746 2.990083 15 H 5.600665 4.593298 2.617080 4.085722 2.482390 16 H 5.493157 4.895769 3.247090 4.197154 3.725338 17 C 4.143306 2.413778 5.071074 2.663826 4.973966 18 H 4.681484 3.254394 5.927352 3.695410 5.794722 19 H 4.757623 2.775435 4.932361 2.834474 4.602571 20 H 4.258177 2.637866 5.398839 2.500700 5.459209 21 H 3.785145 4.441590 3.156764 5.330812 3.449254 22 H 2.849870 3.074553 4.064170 4.272965 4.202260 11 12 13 14 15 11 O 0.000000 12 O 4.826925 0.000000 13 C 5.289605 1.453433 0.000000 14 H 4.647764 2.066464 1.098718 0.000000 15 H 5.686730 2.105697 1.094460 1.811638 0.000000 16 H 6.187723 2.006713 1.093870 1.815854 1.816033 17 C 1.456721 5.689399 5.817965 4.980133 6.162870 18 H 2.001693 6.653529 6.866261 6.059399 7.179423 19 H 2.083412 5.576130 5.506905 4.672306 5.682634 20 H 2.104739 5.769829 5.796767 4.855116 6.282038 21 H 4.920427 4.269369 5.519189 5.871215 5.603997 22 H 2.751057 5.218561 6.206626 6.024601 6.459523 16 17 18 19 20 16 H 0.000000 17 C 6.704659 0.000000 18 H 7.768727 1.094956 0.000000 19 H 6.453509 1.094543 1.815028 0.000000 20 H 6.561391 1.094820 1.817363 1.803060 0.000000 21 H 6.239074 6.285743 6.706480 6.396945 6.914635 22 H 7.095193 4.083432 4.175530 4.481308 4.835544 21 22 21 H 0.000000 22 H 2.908838 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2863353 0.7854298 0.5707824 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.1062845879 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= -0.000056 -0.000016 -0.000013 Rot= 1.000000 -0.000019 -0.000024 -0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.201614813148 A.U. after 12 cycles NFock= 11 Conv=0.30D-08 -V/T= 0.9949 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.08D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.17D-03 Max=1.74D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.00D-04 Max=3.65D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.32D-05 Max=7.86D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.11D-05 Max=2.57D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.34D-06 Max=3.64D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.43D-07 Max=4.87D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.47D-07 Max=8.99D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.85D-08 Max=1.51D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.42D-09 Max=1.79D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001688102 -0.003138378 0.002717720 2 6 0.004158062 -0.002445289 -0.000123117 3 6 0.003214592 0.002626486 -0.002241589 4 6 0.002013475 0.003089751 -0.002224010 5 1 0.000312967 -0.000130226 0.000013306 6 1 0.000302707 0.000205017 -0.000169922 7 6 -0.000271897 0.001347173 -0.000624904 8 6 0.002107372 -0.002266682 -0.000617577 9 8 -0.004487164 0.002225030 0.001284749 10 8 -0.002932853 -0.000110333 0.000514049 11 8 -0.001677294 0.001105316 0.000989598 12 8 -0.000110482 -0.001945855 0.000197014 13 6 -0.002210753 -0.001333873 0.000538044 14 1 -0.000239208 -0.000239196 0.000054875 15 1 -0.000202791 -0.000049088 0.000041729 16 1 -0.000238753 -0.000033882 0.000046929 17 6 -0.001226125 0.000966730 -0.000361450 18 1 -0.000086441 0.000061384 -0.000048532 19 1 -0.000056323 0.000034770 -0.000036362 20 1 -0.000140839 0.000115956 -0.000065870 21 1 0.000002900 -0.000669877 0.000603714 22 1 0.000080745 0.000585065 -0.000488396 ------------------------------------------------------------------- Cartesian Forces: Max 0.004487164 RMS 0.001519375 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt164 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 23 Maximum DWI gradient std dev = 0.003223848 at pt 36 Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17338 NET REACTION COORDINATE UP TO THIS POINT = 4.68214 # OF POINTS ALONG THE PATH = 164 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.747338 2.416574 0.225439 2 6 0 -1.107622 1.133478 -0.514188 3 6 0 0.450894 0.991185 -0.788107 4 6 0 0.576399 2.229578 0.098046 5 1 0 -1.727613 1.245410 -1.423802 6 1 0 0.675891 1.213125 -1.860395 7 6 0 1.244255 -0.245730 -0.445135 8 6 0 -1.587949 0.008621 0.362798 9 8 0 1.011790 -1.410859 -0.667303 10 8 0 -1.406057 -0.183465 1.538324 11 8 0 2.455702 0.146295 0.082849 12 8 0 -2.226120 -0.889156 -0.461513 13 6 0 -2.256193 -2.265669 0.004379 14 1 0 -1.243390 -2.673921 -0.116656 15 1 0 -2.584091 -2.313726 1.047447 16 1 0 -2.969895 -2.740685 -0.675011 17 6 0 3.390023 -0.914531 0.431865 18 1 0 4.315635 -0.360845 0.620713 19 1 0 3.025075 -1.421259 1.330831 20 1 0 3.492739 -1.619953 -0.399111 21 1 0 -1.395281 3.135059 0.668418 22 1 0 1.471479 2.699987 0.434115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524201 0.000000 3 C 2.120086 1.588790 0.000000 4 C 1.342935 2.100522 1.527951 0.000000 5 H 2.247790 1.106487 2.283557 2.931396 0.000000 6 H 2.797244 2.235964 1.117892 2.208748 2.443049 7 C 3.391750 2.727326 1.508976 2.620730 3.466019 8 C 2.554159 1.505032 2.539073 3.112417 2.177405 9 O 4.305898 3.314967 2.469618 3.745411 3.890036 10 O 2.986265 2.456870 3.200055 3.439085 3.304432 11 O 3.928608 3.745433 2.343429 2.805723 4.580194 12 O 3.685993 2.311895 3.287666 4.230097 2.393925 13 C 4.924318 3.625235 4.308533 5.314094 3.827110 14 H 5.126035 3.830503 4.093220 5.234695 4.159839 15 H 5.140534 4.062250 4.847972 5.615306 4.416794 16 H 5.687520 4.301518 5.063737 6.154456 4.241803 17 C 5.315696 5.031716 3.709254 4.232415 5.856539 18 H 5.788263 5.738704 4.330010 4.578795 6.578826 19 H 5.493810 5.197111 4.115360 4.565565 6.106322 20 H 5.887433 5.362644 4.027677 4.855008 6.042547 21 H 1.064088 2.342569 3.182141 2.243377 2.838768 22 H 2.246556 3.163067 2.335685 1.065549 3.975153 6 7 8 9 10 6 H 0.000000 7 C 2.110511 0.000000 8 C 3.393875 2.956150 0.000000 9 O 2.901997 1.208687 3.136028 0.000000 10 O 4.223300 3.310912 1.204925 3.495321 0.000000 11 O 2.842895 1.378425 4.055667 2.252185 4.140088 12 O 3.846832 3.529556 1.375774 3.286120 2.273731 13 C 4.916961 4.066369 2.397376 3.444063 2.722369 14 H 4.672622 3.491760 2.746750 2.642797 2.994627 15 H 5.614419 4.600070 2.618079 4.084837 2.483291 16 H 5.507222 4.902723 3.247385 4.197893 3.726099 17 C 4.141001 2.412622 5.063317 2.666553 4.976051 18 H 4.677716 3.253101 5.920754 3.698231 5.797519 19 H 4.758421 2.776192 4.925609 2.836540 4.605444 20 H 4.253977 2.635582 5.389448 2.504148 5.460344 21 H 3.791897 4.431352 3.147242 5.314462 3.430663 22 H 2.847542 3.082524 4.075369 4.280594 4.220638 11 12 13 14 15 11 O 0.000000 12 O 4.825758 0.000000 13 C 5.293929 1.453530 0.000000 14 H 4.655825 2.066416 1.098676 0.000000 15 H 5.690489 2.105826 1.094448 1.811727 0.000000 16 H 6.192423 2.006724 1.093883 1.815774 1.816040 17 C 1.456063 5.686812 5.821347 4.986466 6.166581 18 H 2.001460 6.651683 6.870018 6.066037 7.183458 19 H 2.082995 5.574107 5.510380 4.678052 5.686787 20 H 2.104130 5.765701 5.799136 4.860201 6.285039 21 H 4.909753 4.261612 5.509081 5.863758 5.589828 22 H 2.759244 5.230328 6.223982 6.045887 6.477742 16 17 18 19 20 16 H 0.000000 17 C 6.708842 0.000000 18 H 7.773126 1.094984 0.000000 19 H 6.457859 1.094578 1.815018 0.000000 20 H 6.564891 1.094848 1.817293 1.803022 0.000000 21 H 6.229652 6.273298 6.696132 6.382661 6.902355 22 H 7.110335 4.092134 4.182432 4.494711 4.841657 21 22 21 H 0.000000 22 H 2.909037 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2871319 0.7853983 0.5710684 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.1391753995 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= -0.000085 -0.000026 0.000006 Rot= 1.000000 -0.000017 -0.000028 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.202214353215 A.U. after 12 cycles NFock= 11 Conv=0.28D-08 -V/T= 0.9949 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.55D-02 Max=1.08D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.17D-03 Max=1.75D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.00D-04 Max=3.63D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.31D-05 Max=7.80D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.11D-05 Max=2.58D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.34D-06 Max=3.67D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.42D-07 Max=4.95D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 41 RMS=1.47D-07 Max=9.02D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.85D-08 Max=1.52D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.42D-09 Max=1.78D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001616532 -0.002705801 0.002480878 2 6 0.003384858 -0.001982986 0.000040380 3 6 0.002625456 0.002300240 -0.002153463 4 6 0.001742268 0.002614411 -0.002145104 5 1 0.000236792 -0.000085203 0.000038155 6 1 0.000218884 0.000165357 -0.000172593 7 6 -0.000103504 0.001371084 -0.000603188 8 6 0.001791201 -0.002031334 -0.000542469 9 8 -0.004031738 0.002273137 0.001255629 10 8 -0.002574399 -0.000255750 0.000365173 11 8 -0.001180850 0.000947728 0.000904704 12 8 0.000209071 -0.001882559 0.000015193 13 6 -0.002194508 -0.001223567 0.000548317 14 1 -0.000244541 -0.000243026 0.000062984 15 1 -0.000202747 -0.000026306 0.000042323 16 1 -0.000242238 -0.000020190 0.000051231 17 6 -0.000943199 0.000718771 -0.000189154 18 1 -0.000063854 0.000040472 -0.000027767 19 1 -0.000046436 0.000024123 -0.000022347 20 1 -0.000111306 0.000089980 -0.000045324 21 1 0.000043139 -0.000579542 0.000546440 22 1 0.000071120 0.000490962 -0.000449998 ------------------------------------------------------------------- Cartesian Forces: Max 0.004031738 RMS 0.001341371 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt165 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 22 Maximum DWI gradient std dev = 0.003631580 at pt 36 Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17337 NET REACTION COORDINATE UP TO THIS POINT = 4.85551 # OF POINTS ALONG THE PATH = 165 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.743544 2.410277 0.231387 2 6 0 -1.099989 1.128981 -0.513919 3 6 0 0.456807 0.996545 -0.793372 4 6 0 0.580643 2.235570 0.092730 5 1 0 -1.721531 1.243470 -1.422396 6 1 0 0.681372 1.217531 -1.865570 7 6 0 1.244165 -0.242227 -0.446580 8 6 0 -1.583830 0.003831 0.361427 9 8 0 1.004635 -1.406626 -0.664985 10 8 0 -1.410576 -0.184097 1.538969 11 8 0 2.453887 0.147962 0.084442 12 8 0 -2.225443 -0.892627 -0.461656 13 6 0 -2.261684 -2.268589 0.005770 14 1 0 -1.250663 -2.681269 -0.114663 15 1 0 -2.590173 -2.314179 1.048754 16 1 0 -2.977219 -2.741128 -0.673442 17 6 0 3.387933 -0.912995 0.431576 18 1 0 4.314001 -0.359924 0.620173 19 1 0 3.023745 -1.420660 1.330354 20 1 0 3.489775 -1.617626 -0.400197 21 1 0 -1.394367 3.119849 0.684492 22 1 0 1.474235 2.713756 0.421388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524550 0.000000 3 C 2.118870 1.587213 0.000000 4 C 1.342840 2.101686 1.528298 0.000000 5 H 2.247864 1.106686 2.280745 2.929142 0.000000 6 H 2.801831 2.237867 1.117530 2.209409 2.443567 7 C 3.383254 2.716579 1.508229 2.621182 3.457581 8 C 2.552249 1.505422 2.546221 3.120545 2.176624 9 O 4.292827 3.298721 2.468163 3.744261 3.876682 10 O 2.980852 2.456620 3.212607 3.451282 3.302169 11 O 3.919595 3.735032 2.340722 2.804856 4.572178 12 O 3.685852 2.314363 3.297494 4.238759 2.395800 13 C 4.924169 3.628097 4.323184 5.326709 3.829619 14 H 5.128427 3.834073 4.111255 5.250905 4.163588 15 H 5.137958 4.064227 4.861934 5.627457 4.417917 16 H 5.687266 4.304321 5.077117 6.165462 4.244374 17 C 5.305970 5.020465 3.706527 4.231922 5.847579 18 H 5.779613 5.728375 4.326207 4.577417 6.570434 19 H 5.484183 5.187213 4.116098 4.568203 6.098595 20 H 5.877405 5.350020 4.023354 4.853159 6.032286 21 H 1.064127 2.342307 3.181092 2.243389 2.840213 22 H 2.246496 3.164323 2.336583 1.065451 3.971675 6 7 8 9 10 6 H 0.000000 7 C 2.112146 0.000000 8 C 3.400548 2.951437 0.000000 9 O 2.903808 1.208677 3.121388 0.000000 10 O 4.234583 3.315635 1.204964 3.490735 0.000000 11 O 2.843999 1.377555 4.049772 2.253600 4.142461 12 O 3.856594 3.530075 1.375780 3.277033 2.273438 13 C 4.931179 4.074524 2.397889 3.444087 2.724002 14 H 4.690317 3.504749 2.747258 2.648385 2.999323 15 H 5.627545 4.607728 2.618838 4.084507 2.483749 16 H 5.520637 4.910810 3.247659 4.199539 3.726599 17 C 4.140229 2.411810 5.056078 2.669500 4.978283 18 H 4.675818 3.252031 5.914700 3.701232 5.800507 19 H 4.760324 2.777247 4.919120 2.838728 4.608232 20 H 4.251183 2.633750 5.380582 2.508098 5.461575 21 H 3.798727 4.420943 3.138444 5.297667 3.412690 22 H 2.845611 3.089359 4.086448 4.286990 4.238947 11 12 13 14 15 11 O 0.000000 12 O 4.824642 0.000000 13 C 5.299294 1.453641 0.000000 14 H 4.665606 2.066360 1.098623 0.000000 15 H 5.695136 2.105986 1.094440 1.811790 0.000000 16 H 6.198237 2.006733 1.093898 1.815713 1.816053 17 C 1.455533 5.684037 5.825558 4.994172 6.171060 18 H 2.001245 6.649696 6.874600 6.074053 7.188214 19 H 2.082693 5.571722 5.514460 4.684845 5.691551 20 H 2.103626 5.761347 5.802400 4.866685 6.288912 21 H 4.899105 4.254915 5.499833 5.857668 5.575957 22 H 2.767047 5.241506 6.241281 6.067844 6.495624 16 17 18 19 20 16 H 0.000000 17 C 6.714038 0.000000 18 H 7.778526 1.095015 0.000000 19 H 6.463002 1.094604 1.815015 0.000000 20 H 6.569546 1.094862 1.817228 1.802993 0.000000 21 H 6.220969 6.260846 6.685688 6.368129 6.890215 22 H 7.125297 4.100691 4.189426 4.507837 4.847502 21 22 21 H 0.000000 22 H 2.909126 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2879514 0.7852118 0.5712854 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.1611090855 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= -0.000119 -0.000035 0.000028 Rot= 1.000000 -0.000014 -0.000032 0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.202742109663 A.U. after 12 cycles NFock= 11 Conv=0.29D-08 -V/T= 0.9949 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.55D-02 Max=1.09D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.17D-03 Max=1.76D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.99D-04 Max=3.63D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.31D-05 Max=7.77D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.11D-05 Max=2.59D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.34D-06 Max=3.70D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.41D-07 Max=5.02D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.47D-07 Max=9.07D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.85D-08 Max=1.53D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.42D-09 Max=1.79D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001532772 -0.002305172 0.002254520 2 6 0.002718150 -0.001581765 0.000176466 3 6 0.002096128 0.001984838 -0.002018731 4 6 0.001493694 0.002206173 -0.002051588 5 1 0.000174113 -0.000047916 0.000057391 6 1 0.000148734 0.000128238 -0.000169517 7 6 0.000017398 0.001354141 -0.000552822 8 6 0.001503081 -0.001804452 -0.000471150 9 8 -0.003543796 0.002251416 0.001207647 10 8 -0.002236425 -0.000395500 0.000242195 11 8 -0.000769332 0.000827270 0.000778120 12 8 0.000496674 -0.001798968 -0.000156134 13 6 -0.002163663 -0.001095801 0.000554825 14 1 -0.000248321 -0.000242493 0.000070658 15 1 -0.000201169 -0.000003307 0.000042265 16 1 -0.000242875 -0.000006558 0.000055118 17 6 -0.000733599 0.000511848 -0.000048055 18 1 -0.000046834 0.000021728 -0.000009366 19 1 -0.000043188 0.000016803 -0.000010956 20 1 -0.000088277 0.000066934 -0.000027351 21 1 0.000074242 -0.000497399 0.000491817 22 1 0.000062492 0.000409941 -0.000415351 ------------------------------------------------------------------- Cartesian Forces: Max 0.003543796 RMS 0.001181516 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt166 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 73 Maximum DWI gradient std dev = 0.004098196 at pt 36 Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17336 NET REACTION COORDINATE UP TO THIS POINT = 5.02887 # OF POINTS ALONG THE PATH = 166 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.739500 2.404218 0.237517 2 6 0 -1.093071 1.124930 -0.513257 3 6 0 0.462115 1.001762 -0.798917 4 6 0 0.584802 2.241307 0.086976 5 1 0 -1.716551 1.242407 -1.420256 6 1 0 0.685444 1.221335 -1.871256 7 6 0 1.244350 -0.238343 -0.448055 8 6 0 -1.579922 -0.000984 0.360073 9 8 0 0.997569 -1.401943 -0.662471 10 8 0 -1.415016 -0.185105 1.539462 11 8 0 2.452616 0.149637 0.085946 12 8 0 -2.224098 -0.896366 -0.462169 13 6 0 -2.267818 -2.271523 0.007364 14 1 0 -1.258963 -2.689565 -0.112155 15 1 0 -2.597022 -2.313928 1.050253 16 1 0 -2.985540 -2.741196 -0.671552 17 6 0 3.386060 -0.911779 0.431607 18 1 0 4.312634 -0.359471 0.620142 19 1 0 3.022248 -1.420170 1.330149 20 1 0 3.487084 -1.615707 -0.400863 21 1 0 -1.392428 3.105198 0.700947 22 1 0 1.477080 2.726865 0.408046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524878 0.000000 3 C 2.117772 1.585993 0.000000 4 C 1.342750 2.102816 1.528506 0.000000 5 H 2.247809 1.106876 2.278279 2.926735 0.000000 6 H 2.806528 2.239770 1.117138 2.210236 2.444059 7 C 3.374729 2.706714 1.507599 2.621054 3.450323 8 C 2.550750 1.505793 2.553169 3.128655 2.175836 9 O 4.279515 3.283006 2.466400 3.742368 3.864359 10 O 2.975899 2.456318 3.224948 3.463591 3.299795 11 O 3.910973 3.725874 2.339058 2.804249 4.565604 12 O 3.686115 2.316780 3.306362 4.246937 2.397892 13 C 4.924558 3.631387 4.337858 5.339420 3.832714 14 H 5.132127 3.839111 4.130332 5.268075 4.169043 15 H 5.135351 4.065978 4.875608 5.639333 4.418842 16 H 5.687388 4.307369 5.090410 6.176410 4.247350 17 C 5.296579 5.010346 3.704765 4.231757 5.840082 18 H 5.771346 5.719238 4.323561 4.576575 6.563559 19 H 5.474535 5.177985 4.117397 4.570890 6.091819 20 H 5.867822 5.338684 4.019954 4.851575 6.023769 21 H 1.064169 2.342086 3.180152 2.243369 2.841575 22 H 2.246421 3.165544 2.337284 1.065369 3.968070 6 7 8 9 10 6 H 0.000000 7 C 2.113891 0.000000 8 C 3.406579 2.947189 0.000000 9 O 2.905197 1.208653 3.106726 0.000000 10 O 4.245351 3.320434 1.205012 3.485653 0.000000 11 O 2.846413 1.376805 4.044651 2.254926 4.145280 12 O 3.864663 3.530344 1.375774 3.267242 2.273111 13 C 4.944798 4.083693 2.398531 3.444938 2.725387 14 H 4.708534 3.519644 2.748541 2.655702 3.004082 15 H 5.639848 4.616180 2.619265 4.084878 2.483617 16 H 5.533269 4.919979 3.247887 4.202242 3.726759 17 C 4.140855 2.411274 5.049321 2.672482 4.980535 18 H 4.675737 3.251166 5.909177 3.704254 5.803579 19 H 4.763108 2.778425 4.912749 2.840808 4.610695 20 H 4.249712 2.632340 5.372235 2.512333 5.462790 21 H 3.805617 4.410449 3.130450 5.280655 3.395542 22 H 2.844033 3.095081 4.097405 4.292202 4.257216 11 12 13 14 15 11 O 0.000000 12 O 4.823506 0.000000 13 C 5.305722 1.453764 0.000000 14 H 4.677193 2.066291 1.098559 0.000000 15 H 5.700692 2.106176 1.094437 1.811822 0.000000 16 H 6.205180 2.006747 1.093912 1.815670 1.816072 17 C 1.455130 5.680929 5.830542 5.003243 6.176246 18 H 2.001056 6.647445 6.879955 6.083444 7.193625 19 H 2.082503 5.568745 5.518999 4.692586 5.696783 20 H 2.103223 5.756632 5.806517 4.874575 6.293616 21 H 4.888550 4.249356 5.491492 5.853052 5.562373 22 H 2.774441 5.252028 6.258489 6.090505 6.513089 16 17 18 19 20 16 H 0.000000 17 C 6.720194 0.000000 18 H 7.784884 1.095047 0.000000 19 H 6.468804 1.094623 1.815018 0.000000 20 H 6.575322 1.094864 1.817171 1.802973 0.000000 21 H 6.213057 6.248407 6.675192 6.353283 6.878267 22 H 7.140042 4.109074 4.196525 4.520588 4.853080 21 22 21 H 0.000000 22 H 2.909123 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2887850 0.7848849 0.5714366 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.1731204241 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= -0.000158 -0.000041 0.000051 Rot= 1.000000 -0.000009 -0.000036 0.000014 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.203206509136 A.U. after 12 cycles NFock= 11 Conv=0.29D-08 -V/T= 0.9949 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.55D-02 Max=1.09D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.17D-03 Max=1.77D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.98D-04 Max=3.66D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.30D-05 Max=7.77D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.11D-05 Max=2.61D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.34D-06 Max=3.74D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.40D-07 Max=5.08D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.47D-07 Max=9.12D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.85D-08 Max=1.53D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.41D-09 Max=1.80D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001439327 -0.001939841 0.002037575 2 6 0.002155093 -0.001239966 0.000287263 3 6 0.001635053 0.001689165 -0.001849851 4 6 0.001268361 0.001861637 -0.001941935 5 1 0.000123830 -0.000018163 0.000071750 6 1 0.000092014 0.000095073 -0.000161440 7 6 0.000098251 0.001300449 -0.000488335 8 6 0.001249516 -0.001590992 -0.000404383 9 8 -0.003041066 0.002162043 0.001146826 10 8 -0.001926101 -0.000526193 0.000145680 11 8 -0.000440749 0.000741211 0.000621366 12 8 0.000745073 -0.001698229 -0.000309857 13 6 -0.002119079 -0.000955321 0.000556232 14 1 -0.000250674 -0.000237701 0.000077683 15 1 -0.000198154 0.000019073 0.000041294 16 1 -0.000240603 0.000006793 0.000058219 17 6 -0.000589674 0.000347592 0.000063256 18 1 -0.000034847 0.000005502 0.000006542 19 1 -0.000045387 0.000012621 -0.000002107 20 1 -0.000071196 0.000047210 -0.000012029 21 1 0.000096822 -0.000423449 0.000439511 22 1 0.000054189 0.000341486 -0.000383260 ------------------------------------------------------------------- Cartesian Forces: Max 0.003041066 RMS 0.001039286 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt167 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 73 Maximum DWI gradient std dev = 0.004626932 at pt 36 Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17335 NET REACTION COORDINATE UP TO THIS POINT = 5.20222 # OF POINTS ALONG THE PATH = 167 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.735237 2.398462 0.243793 2 6 0 -1.086882 1.121345 -0.512184 3 6 0 0.466768 1.006768 -0.804629 4 6 0 0.588846 2.246800 0.080823 5 1 0 -1.712639 1.242210 -1.417395 6 1 0 0.688125 1.224467 -1.877334 7 6 0 1.244766 -0.234153 -0.449512 8 6 0 -1.576244 -0.005790 0.358753 9 8 0 0.990767 -1.396922 -0.659776 10 8 0 -1.419345 -0.186550 1.539812 11 8 0 2.451877 0.151368 0.087247 12 8 0 -2.222020 -0.900340 -0.463101 13 6 0 -2.274621 -2.274388 0.009169 14 1 0 -1.268351 -2.698778 -0.109062 15 1 0 -2.604685 -2.312820 1.051946 16 1 0 -2.994882 -2.740800 -0.669327 17 6 0 3.384307 -0.910862 0.431959 18 1 0 4.311459 -0.359527 0.620672 19 1 0 3.020383 -1.419718 1.330208 20 1 0 3.484587 -1.614219 -0.401074 21 1 0 -1.389507 3.091227 0.717661 22 1 0 1.479992 2.739333 0.394090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525183 0.000000 3 C 2.116795 1.585081 0.000000 4 C 1.342667 2.103893 1.528596 0.000000 5 H 2.247615 1.107062 2.276122 2.924155 0.000000 6 H 2.811300 2.241634 1.116731 2.211198 2.444489 7 C 3.366266 2.697756 1.507074 2.620422 3.444225 8 C 2.549693 1.506134 2.559810 3.136721 2.175042 9 O 4.266201 3.268040 2.464403 3.739885 3.853234 10 O 2.971524 2.455974 3.236948 3.476013 3.297340 11 O 3.902773 3.717928 2.338335 2.803883 4.560381 12 O 3.686776 2.319086 3.314104 4.254563 2.400139 13 C 4.925472 3.635043 4.352409 5.352169 3.836323 14 H 5.137176 3.845619 4.150364 5.286206 4.176185 15 H 5.132653 4.067397 4.888799 5.650827 4.419460 16 H 5.687864 4.310606 5.103488 6.187243 4.250662 17 C 5.287502 5.001280 3.703847 4.231871 5.833925 18 H 5.763478 5.711254 4.322023 4.576267 6.558127 19 H 5.464749 5.169240 4.119018 4.573477 6.085777 20 H 5.858701 5.328601 4.017419 4.850259 6.016914 21 H 1.064210 2.341908 3.179323 2.243323 2.842840 22 H 2.246335 3.166711 2.337805 1.065302 3.964309 6 7 8 9 10 6 H 0.000000 7 C 2.115679 0.000000 8 C 3.411889 2.943389 0.000000 9 O 2.906153 1.208619 3.092280 0.000000 10 O 4.255501 3.325231 1.205069 3.480205 0.000000 11 O 2.849903 1.376174 4.040318 2.256122 4.148553 12 O 3.870892 3.530240 1.375751 3.256882 2.272761 13 C 4.957696 4.093780 2.399266 3.446765 2.726432 14 H 4.727202 3.536388 2.750606 2.664907 3.008799 15 H 5.651166 4.625311 2.619274 4.086090 2.482754 16 H 5.545013 4.930133 3.248040 4.206126 3.726501 17 C 4.142688 2.410926 5.042973 2.675289 4.982673 18 H 4.677352 3.250479 5.904131 3.707119 5.806621 19 H 4.766495 2.779530 4.906312 2.842516 4.612572 20 H 4.249434 2.631298 5.364363 2.516601 5.463865 21 H 3.812525 4.399981 3.123332 5.263698 3.379445 22 H 2.842752 3.099776 4.108227 4.296345 4.275468 11 12 13 14 15 11 O 0.000000 12 O 4.822270 0.000000 13 C 5.313207 1.453896 0.000000 14 H 4.690625 2.066207 1.098483 0.000000 15 H 5.707161 2.106395 1.094442 1.811820 0.000000 16 H 6.213230 2.006773 1.093926 1.815647 1.816095 17 C 1.454848 5.677336 5.836216 5.013638 6.182062 18 H 2.000899 6.644802 6.886005 6.094168 7.199610 19 H 2.082417 5.564935 5.523828 4.701142 5.702320 20 H 2.102914 5.751421 5.811419 4.883846 6.299090 21 H 4.878158 4.244983 5.484087 5.849984 5.549065 22 H 2.781416 5.261833 6.275562 6.113886 6.530054 16 17 18 19 20 16 H 0.000000 17 C 6.727225 0.000000 18 H 7.792122 1.095077 0.000000 19 H 6.475092 1.094635 1.815027 0.000000 20 H 6.582147 1.094857 1.817123 1.802957 0.000000 21 H 6.205925 6.235996 6.664692 6.338057 6.866556 22 H 7.154524 4.117253 4.203745 4.532861 4.858406 21 22 21 H 0.000000 22 H 2.909047 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2896217 0.7844373 0.5715271 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.1764723703 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= -0.000202 -0.000044 0.000075 Rot= 1.000000 -0.000004 -0.000039 0.000023 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.203615443486 A.U. after 12 cycles NFock= 11 Conv=0.27D-08 -V/T= 0.9949 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.55D-02 Max=1.09D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.17D-03 Max=1.78D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.98D-04 Max=3.69D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.30D-05 Max=7.79D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.11D-05 Max=2.62D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.34D-06 Max=3.77D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.39D-07 Max=5.13D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.47D-07 Max=9.18D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.85D-08 Max=1.52D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.40D-09 Max=1.82D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001338862 -0.001612322 0.001829695 2 6 0.001690515 -0.000955255 0.000373964 3 6 0.001245268 0.001419764 -0.001660708 4 6 0.001066657 0.001573913 -0.001816120 5 1 0.000084663 0.000004389 0.000081829 6 1 0.000047842 0.000066826 -0.000149475 7 6 0.000146654 0.001217426 -0.000421601 8 6 0.001033710 -0.001394494 -0.000342286 9 8 -0.002542369 0.002014689 0.001078363 10 8 -0.001648408 -0.000643837 0.000074641 11 8 -0.000189300 0.000683700 0.000446792 12 8 0.000948741 -0.001584204 -0.000439076 13 6 -0.002062164 -0.000807621 0.000551073 14 1 -0.000251758 -0.000228924 0.000083801 15 1 -0.000193857 0.000039936 0.000039157 16 1 -0.000235496 0.000019676 0.000060126 17 6 -0.000499577 0.000225144 0.000147822 18 1 -0.000027175 -0.000007762 0.000019934 19 1 -0.000051387 0.000011244 0.000004433 20 1 -0.000059002 0.000030995 0.000000753 21 1 0.000111653 -0.000357591 0.000389516 22 1 0.000045926 0.000284307 -0.000352634 ------------------------------------------------------------------- Cartesian Forces: Max 0.002542369 RMS 0.000913966 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt168 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 73 Maximum DWI gradient std dev = 0.005221255 at pt 36 Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17335 NET REACTION COORDINATE UP TO THIS POINT = 5.37557 # OF POINTS ALONG THE PATH = 168 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.730795 2.393070 0.250165 2 6 0 -1.081407 1.118229 -0.510688 3 6 0 0.470747 1.011506 -0.810390 4 6 0 0.592742 2.252061 0.074335 5 1 0 -1.709727 1.242830 -1.413839 6 1 0 0.689484 1.226902 -1.883671 7 6 0 1.245368 -0.229750 -0.450929 8 6 0 -1.572793 -0.010554 0.357491 9 8 0 0.984405 -1.391702 -0.656915 10 8 0 -1.423535 -0.188488 1.540037 11 8 0 2.451636 0.153203 0.088231 12 8 0 -2.219169 -0.904502 -0.464477 13 6 0 -2.282108 -2.277093 0.011186 14 1 0 -1.278867 -2.708843 -0.105328 15 1 0 -2.613198 -2.310721 1.053818 16 1 0 -3.005240 -2.739848 -0.666779 17 6 0 3.382572 -0.910200 0.432626 18 1 0 4.310388 -0.360094 0.621805 19 1 0 3.017957 -1.419213 1.330516 20 1 0 3.482207 -1.613163 -0.400803 21 1 0 -1.385686 3.078049 0.734468 22 1 0 1.482938 2.751185 0.379582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525466 0.000000 3 C 2.115939 1.584422 0.000000 4 C 1.342591 2.104900 1.528593 0.000000 5 H 2.247280 1.107246 2.274231 2.921399 0.000000 6 H 2.816097 2.243424 1.116321 2.212261 2.444834 7 C 3.357966 2.689703 1.506641 2.619391 3.439226 8 C 2.549096 1.506435 2.566050 3.144702 2.174243 9 O 4.253141 3.254031 2.462278 3.736996 3.843442 10 O 2.967844 2.455612 3.248507 3.488543 3.294838 11 O 3.895009 3.711115 2.338402 2.803727 4.556363 12 O 3.687811 2.321223 3.320601 4.261578 2.402468 13 C 4.926876 3.638990 4.366702 5.364884 3.840335 14 H 5.143566 3.853542 4.171242 5.305258 4.184920 15 H 5.129810 4.068386 4.901345 5.661839 4.419651 16 H 5.688649 4.313960 5.116226 6.197893 4.254195 17 C 5.278701 4.993144 3.703616 4.232189 5.828935 18 H 5.756002 5.704335 4.321495 4.576459 6.554007 19 H 5.454705 5.160759 4.120698 4.575796 6.080210 20 H 5.850047 5.319695 4.015662 4.849198 6.011582 21 H 1.064250 2.341772 3.178605 2.243259 2.843986 22 H 2.246244 3.167806 2.338172 1.065247 3.960380 6 7 8 9 10 6 H 0.000000 7 C 2.117449 0.000000 8 C 3.416432 2.940004 0.000000 9 O 2.906715 1.208580 3.078288 0.000000 10 O 4.264968 3.329968 1.205136 3.474550 0.000000 11 O 2.854191 1.375656 4.036749 2.257153 4.152281 12 O 3.875211 3.529658 1.375709 3.246118 2.272396 13 C 4.969791 4.104662 2.400053 3.449694 2.727050 14 H 4.746261 3.554870 2.753426 2.676100 3.013360 15 H 5.661389 4.635001 2.618794 4.088270 2.481044 16 H 5.555800 4.941138 3.248088 4.211278 3.725757 17 C 4.145499 2.410669 5.036929 2.677713 4.984566 18 H 4.680482 3.249938 5.899480 3.709650 5.809516 19 H 4.770189 2.780367 4.899601 2.843585 4.613614 20 H 4.250196 2.630550 5.356901 2.520645 5.464692 21 H 3.819389 4.389664 3.117145 5.247091 3.364616 22 H 2.841712 3.103573 4.118882 4.299579 4.293707 11 12 13 14 15 11 O 0.000000 12 O 4.820855 0.000000 13 C 5.321711 1.454036 0.000000 14 H 4.705892 2.066107 1.098397 0.000000 15 H 5.714527 2.106639 1.094455 1.811783 0.000000 16 H 6.222320 2.006820 1.093937 1.815640 1.816122 17 C 1.454674 5.673123 5.842483 5.025289 6.188425 18 H 2.000784 6.641649 6.892659 6.106154 7.206083 19 H 2.082422 5.560073 5.528769 4.710360 5.708000 20 H 2.102684 5.745601 5.817032 4.894450 6.305273 21 H 4.867996 4.241802 5.477615 5.848486 5.536029 22 H 2.787969 5.270871 6.292446 6.137965 6.546436 16 17 18 19 20 16 H 0.000000 17 C 6.735016 0.000000 18 H 7.800134 1.095102 0.000000 19 H 6.481679 1.094644 1.815043 0.000000 20 H 6.589926 1.094845 1.817084 1.802944 0.000000 21 H 6.199547 6.223627 6.654231 6.322398 6.855122 22 H 7.168686 4.125187 4.211081 4.544533 4.863498 21 22 21 H 0.000000 22 H 2.908915 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2904522 0.7838910 0.5715636 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.1725866070 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= -0.000251 -0.000043 0.000100 Rot= 1.000000 0.000002 -0.000041 0.000032 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.203976165390 A.U. after 12 cycles NFock= 11 Conv=0.25D-08 -V/T= 0.9949 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.55D-02 Max=1.10D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.17D-03 Max=1.78D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.97D-04 Max=3.72D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.29D-05 Max=7.83D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.11D-05 Max=2.64D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.34D-06 Max=3.80D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.37D-07 Max=5.16D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.47D-07 Max=9.26D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.85D-08 Max=1.52D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.40D-09 Max=1.82D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001234066 -0.001324575 0.001631247 2 6 0.001316097 -0.000724243 0.000437367 3 6 0.000925319 0.001180491 -0.001464801 4 6 0.000888799 0.001333754 -0.001675994 5 1 0.000055103 0.000020291 0.000088145 6 1 0.000014854 0.000043940 -0.000134947 7 6 0.000170518 0.001114179 -0.000360972 8 6 0.000855538 -0.001217108 -0.000284657 9 8 -0.002066321 0.001824605 0.001005899 10 8 -0.001405598 -0.000743864 0.000026788 11 8 -0.000005625 0.000647231 0.000266906 12 8 0.001104068 -0.001461264 -0.000538186 13 6 -0.001994752 -0.000658566 0.000537937 14 1 -0.000251726 -0.000216598 0.000088738 15 1 -0.000188480 0.000058414 0.000035667 16 1 -0.000227754 0.000031886 0.000060463 17 6 -0.000448904 0.000141532 0.000209803 18 1 -0.000022943 -0.000017690 0.000030894 19 1 -0.000059330 0.000012229 0.000008992 20 1 -0.000050353 0.000018292 0.000011239 21 1 0.000119678 -0.000299642 0.000342099 22 1 0.000037745 0.000236705 -0.000322628 ------------------------------------------------------------------- Cartesian Forces: Max 0.002066321 RMS 0.000804670 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt169 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 73 Maximum DWI gradient std dev = 0.005885265 at pt 36 Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17335 NET REACTION COORDINATE UP TO THIS POINT = 5.54892 # OF POINTS ALONG THE PATH = 169 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.726224 2.388086 0.256571 2 6 0 -1.076607 1.115563 -0.508777 3 6 0 0.474059 1.015934 -0.816092 4 6 0 0.596463 2.257096 0.067604 5 1 0 -1.707722 1.244172 -1.409641 6 1 0 0.689637 1.228660 -1.890127 7 6 0 1.246109 -0.225236 -0.452300 8 6 0 -1.569555 -0.015249 0.356313 9 8 0 0.978641 -1.386434 -0.653911 10 8 0 -1.427572 -0.190954 1.540162 11 8 0 2.451842 0.155189 0.088788 12 8 0 -2.215539 -0.908797 -0.466296 13 6 0 -2.290281 -2.279545 0.013396 14 1 0 -1.290530 -2.719652 -0.100919 15 1 0 -2.622591 -2.307540 1.055831 16 1 0 -3.016572 -2.738249 -0.663957 17 6 0 3.380766 -0.909727 0.433597 18 1 0 4.309334 -0.361134 0.623572 19 1 0 3.014808 -1.418552 1.331055 20 1 0 3.479885 -1.612512 -0.400025 21 1 0 -1.381078 3.065757 0.751178 22 1 0 1.485874 2.762436 0.364649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525726 0.000000 3 C 2.115203 1.583961 0.000000 4 C 1.342522 2.105820 1.528524 0.000000 5 H 2.246806 1.107430 2.272567 2.918481 0.000000 6 H 2.820858 2.245114 1.115920 2.213385 2.445085 7 C 3.349932 2.682525 1.506290 2.618074 3.435227 8 C 2.548956 1.506690 2.571815 3.152545 2.173437 9 O 4.240582 3.241157 2.460138 3.733892 3.835071 10 O 2.964952 2.455263 3.259557 3.501156 3.292326 11 O 3.887683 3.705315 2.339085 2.803729 4.553367 12 O 3.689178 2.323145 3.325790 4.267936 2.404798 13 C 4.928711 3.643135 4.380617 5.377485 3.844606 14 H 5.151235 3.862769 4.192833 5.325144 4.195081 15 H 5.126785 4.068870 4.913127 5.672283 4.419298 16 H 5.689673 4.317339 5.128503 6.208274 4.257794 17 C 5.270129 4.985784 3.703895 4.232618 5.824905 18 H 5.748890 5.698352 4.321839 4.577078 6.551026 19 H 5.444293 5.152320 4.122181 4.577673 6.074851 20 H 5.841853 5.311859 4.014578 4.848367 6.007599 21 H 1.064288 2.341676 3.177994 2.243184 2.844996 22 H 2.246151 3.168813 2.338416 1.065202 3.956297 6 7 8 9 10 6 H 0.000000 7 C 2.119156 0.000000 8 C 3.420198 2.936991 0.000000 9 O 2.906970 1.208539 3.064964 0.000000 10 O 4.273730 3.334614 1.205210 3.468860 0.000000 11 O 2.858988 1.375242 4.033889 2.257991 4.156459 12 O 3.877636 3.528520 1.375649 3.235138 2.272018 13 C 4.981046 4.116202 2.400849 3.453809 2.727178 14 H 4.765658 3.574930 2.756939 2.689314 3.017655 15 H 5.670471 4.645137 2.617787 4.091519 2.478424 16 H 5.565595 4.952826 3.248005 4.217729 3.724484 17 C 4.149044 2.410415 5.031078 2.679576 4.986104 18 H 4.684906 3.249511 5.895117 3.711701 5.812159 19 H 4.773905 2.780765 4.892420 2.843782 4.613617 20 H 4.251841 2.630023 5.349780 2.524241 5.465189 21 H 3.826131 4.379624 3.111919 5.231114 3.351242 22 H 2.840858 3.106618 4.129316 4.302077 4.311903 11 12 13 14 15 11 O 0.000000 12 O 4.819194 0.000000 13 C 5.331168 1.454181 0.000000 14 H 4.722928 2.065995 1.098300 0.000000 15 H 5.722768 2.106904 1.094480 1.811710 0.000000 16 H 6.232348 2.006893 1.093945 1.815648 1.816151 17 C 1.454592 5.668195 5.849252 5.038109 6.195269 18 H 2.000715 6.637900 6.899822 6.119312 7.212970 19 H 2.082503 5.553994 5.533671 4.720101 5.713696 20 H 2.102517 5.739116 5.823287 4.906331 6.312115 21 H 4.858132 4.239770 5.472041 5.848523 5.523268 22 H 2.794089 5.279098 6.309065 6.162667 6.562155 16 17 18 19 20 16 H 0.000000 17 C 6.743445 0.000000 18 H 7.808798 1.095119 0.000000 19 H 6.488392 1.094650 1.815066 0.000000 20 H 6.598553 1.094832 1.817054 1.802930 0.000000 21 H 6.193863 6.211319 6.643843 6.306275 6.844007 22 H 7.182450 4.132813 4.218490 4.555463 4.868365 21 22 21 H 0.000000 22 H 2.908749 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2912726 0.7832663 0.5715541 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.1629214990 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= -0.000302 -0.000036 0.000126 Rot= 1.000000 0.000009 -0.000042 0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.204295217905 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 0.9949 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.10D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.17D-03 Max=1.79D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.96D-04 Max=3.74D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.28D-05 Max=7.89D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.11D-05 Max=2.65D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.33D-06 Max=3.84D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.36D-07 Max=5.17D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.47D-07 Max=9.33D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.85D-08 Max=1.51D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.39D-09 Max=1.83D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001127497 -0.001077767 0.001443273 2 6 0.001020912 -0.000542414 0.000478413 3 6 0.000670234 0.000972493 -0.001273620 4 6 0.000734673 0.001131220 -0.001525159 5 1 0.000033519 0.000030318 0.000091170 6 1 -0.000008617 0.000026346 -0.000119204 7 6 0.000177613 0.000999865 -0.000311099 8 6 0.000712018 -0.001059693 -0.000231254 9 8 -0.001629344 0.001609879 0.000931401 10 8 -0.001197155 -0.000821612 -0.000001227 11 8 0.000122030 0.000624017 0.000093368 12 8 0.001209396 -0.001333953 -0.000603812 13 6 -0.001918918 -0.000513954 0.000515755 14 1 -0.000250673 -0.000201305 0.000092230 15 1 -0.000182257 0.000073778 0.000030769 16 1 -0.000217692 0.000043169 0.000058958 17 6 -0.000422670 0.000092132 0.000253814 18 1 -0.000021189 -0.000024094 0.000039590 19 1 -0.000067412 0.000015060 0.000011943 20 1 -0.000043868 0.000008933 0.000019739 21 1 0.000121986 -0.000249334 0.000297715 22 1 0.000029917 0.000196916 -0.000292764 ------------------------------------------------------------------- Cartesian Forces: Max 0.001918918 RMS 0.000710224 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt170 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 73 Maximum DWI gradient std dev = 0.006626027 at pt 36 Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17335 NET REACTION COORDINATE UP TO THIS POINT = 5.72226 # OF POINTS ALONG THE PATH = 170 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.721574 2.383530 0.262943 2 6 0 -1.072421 1.113308 -0.506480 3 6 0 0.476740 1.020020 -0.821647 4 6 0 0.599986 2.261895 0.060741 5 1 0 -1.706511 1.246107 -1.404872 6 1 0 0.688732 1.229807 -1.896574 7 6 0 1.246951 -0.220708 -0.453643 8 6 0 -1.566503 -0.019852 0.355247 9 8 0 0.973595 -1.381262 -0.650788 10 8 0 -1.431446 -0.193958 1.540224 11 8 0 2.452439 0.157360 0.088831 12 8 0 -2.211166 -0.913163 -0.468527 13 6 0 -2.299130 -2.281661 0.015764 14 1 0 -1.303332 -2.731067 -0.095828 15 1 0 -2.632885 -2.303239 1.057928 16 1 0 -3.028805 -2.735924 -0.660951 17 6 0 3.378823 -0.909356 0.434862 18 1 0 4.308220 -0.362555 0.625991 19 1 0 3.010835 -1.417628 1.331812 20 1 0 3.477603 -1.612215 -0.398723 21 1 0 -1.375821 3.054406 0.767590 22 1 0 1.488754 2.773077 0.349470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525965 0.000000 3 C 2.114581 1.583645 0.000000 4 C 1.342461 2.106642 1.528415 0.000000 5 H 2.246206 1.107617 2.271090 2.915438 0.000000 6 H 2.825518 2.246685 1.115535 2.214535 2.445246 7 C 3.342251 2.676169 1.506008 2.616577 3.432103 8 C 2.549249 1.506898 2.577063 3.160187 2.172620 9 O 4.228731 3.229534 2.458092 3.730744 3.828144 10 O 2.962905 2.454962 3.270069 3.513801 3.289839 11 O 3.880787 3.700388 2.340201 2.803826 4.551197 12 O 3.690815 2.324815 3.329674 4.273605 2.407046 13 C 4.930901 3.647378 4.394065 5.389880 3.848968 14 H 5.160064 3.873135 4.214988 5.345728 4.206432 15 H 5.123564 4.068809 4.924085 5.682102 4.418304 16 H 5.690844 4.320635 5.140213 6.218293 4.261274 17 C 5.261740 4.979043 3.704510 4.233053 5.821621 18 H 5.742091 5.693150 4.322894 4.578018 6.548984 19 H 5.433430 5.143727 4.123245 4.578941 6.069455 20 H 5.834112 5.304979 4.014063 4.847733 6.004780 21 H 1.064322 2.341616 3.177480 2.243105 2.845856 22 H 2.246060 3.169716 2.338568 1.065166 3.952097 6 7 8 9 10 6 H 0.000000 7 C 2.120767 0.000000 8 C 3.423219 2.934309 0.000000 9 O 2.907028 1.208501 3.052481 0.000000 10 O 4.281803 3.339166 1.205290 3.463300 0.000000 11 O 2.864024 1.374923 4.031660 2.258622 4.161074 12 O 3.878278 3.526796 1.375572 3.224133 2.271629 13 C 4.991469 4.128264 2.401618 3.459153 2.726785 14 H 4.785345 3.596370 2.761053 2.704506 3.021589 15 H 5.678435 4.655632 2.616254 4.095906 2.474900 16 H 5.574394 4.965016 3.247773 4.225449 3.722676 17 C 4.153095 2.410094 5.025316 2.680756 4.987215 18 H 4.690377 3.249168 5.890935 3.713173 5.814466 19 H 4.777399 2.780602 4.884616 2.842951 4.612447 20 H 4.254226 2.629660 5.342948 2.527238 5.465321 21 H 3.832663 4.369979 3.107644 5.216004 3.339450 22 H 2.840146 3.109053 4.139454 4.304003 4.329984 11 12 13 14 15 11 O 0.000000 12 O 4.817248 0.000000 13 C 5.341495 1.454325 0.000000 14 H 4.741617 2.065876 1.098195 0.000000 15 H 5.731860 2.107183 1.094515 1.811601 0.000000 16 H 6.243181 2.006992 1.093949 1.815667 1.816181 17 C 1.454581 5.662517 5.856451 5.052013 6.202560 18 H 2.000693 6.633515 6.907418 6.133546 7.220232 19 H 2.082641 5.546620 5.538435 4.730255 5.719343 20 H 2.102394 5.731983 5.830146 4.919443 6.319605 21 H 4.848625 4.238796 5.467298 5.849995 5.510795 22 H 2.799750 5.286482 6.325330 6.187862 6.577142 16 17 18 19 20 16 H 0.000000 17 C 6.752396 0.000000 18 H 7.817995 1.095126 0.000000 19 H 6.495095 1.094657 1.815095 0.000000 20 H 6.607937 1.094820 1.817034 1.802911 0.000000 21 H 6.188781 6.199093 6.633550 6.289688 6.833254 22 H 7.195720 4.140044 4.225878 4.565494 4.872997 21 22 21 H 0.000000 22 H 2.908566 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2920884 0.7825783 0.5715065 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.1488126666 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= -0.000354 -0.000024 0.000150 Rot= 1.000000 0.000016 -0.000041 0.000051 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.204578360046 A.U. after 11 cycles NFock= 10 Conv=0.88D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.10D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.16D-03 Max=1.81D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.96D-04 Max=3.77D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.27D-05 Max=7.96D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.11D-05 Max=2.67D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.33D-06 Max=3.87D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.35D-07 Max=5.17D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 41 RMS=1.46D-07 Max=9.42D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.85D-08 Max=1.49D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.38D-09 Max=1.83D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001021493 -0.000871792 0.001267264 2 6 0.000792612 -0.000404253 0.000498650 3 6 0.000472647 0.000794679 -0.001095575 4 6 0.000603579 0.000957326 -0.001368407 5 1 0.000018298 0.000035429 0.000091363 6 1 -0.000024328 0.000013545 -0.000103427 7 6 0.000174866 0.000882388 -0.000273325 8 6 0.000598157 -0.000921994 -0.000182007 9 8 -0.001243550 0.001388259 0.000855546 10 8 -0.001020267 -0.000873193 -0.000013455 11 8 0.000206131 0.000607052 -0.000064129 12 8 0.001265007 -0.001206507 -0.000635334 13 6 -0.001836741 -0.000379027 0.000484123 14 1 -0.000248599 -0.000183723 0.000094062 15 1 -0.000175426 0.000085514 0.000024583 16 1 -0.000205708 0.000053218 0.000055506 17 6 -0.000407304 0.000071247 0.000284217 18 1 -0.000020960 -0.000027020 0.000046235 19 1 -0.000074119 0.000019183 0.000013652 20 1 -0.000038335 0.000002618 0.000026574 21 1 0.000119750 -0.000206330 0.000256868 22 1 0.000022798 0.000163382 -0.000262983 ------------------------------------------------------------------- Cartesian Forces: Max 0.001836741 RMS 0.000629020 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt171 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 73 Maximum DWI gradient std dev = 0.007457330 at pt 36 Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17335 NET REACTION COORDINATE UP TO THIS POINT = 5.89561 # OF POINTS ALONG THE PATH = 171 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.716899 2.379394 0.269215 2 6 0 -1.068774 1.111404 -0.503841 3 6 0 0.478849 1.023748 -0.826992 4 6 0 0.603299 2.266438 0.053864 5 1 0 -1.705969 1.248479 -1.399626 6 1 0 0.686939 1.230432 -1.902904 7 6 0 1.247868 -0.216255 -0.454983 8 6 0 -1.563604 -0.024350 0.354317 9 8 0 0.969339 -1.376306 -0.647581 10 8 0 -1.435157 -0.197475 1.540258 11 8 0 2.453370 0.159738 0.088299 12 8 0 -2.206130 -0.917540 -0.471105 13 6 0 -2.308636 -2.283374 0.018240 14 1 0 -1.317242 -2.742928 -0.090080 15 1 0 -2.644095 -2.297844 1.060026 16 1 0 -3.041837 -2.732812 -0.657886 17 6 0 3.376718 -0.908989 0.436413 18 1 0 4.306990 -0.364220 0.629066 19 1 0 3.006012 -1.416334 1.332779 20 1 0 3.475388 -1.612196 -0.396880 21 1 0 -1.370063 3.044005 0.783525 22 1 0 1.491540 2.783084 0.334260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526181 0.000000 3 C 2.114062 1.583429 0.000000 4 C 1.342408 2.107360 1.528290 0.000000 5 H 2.245497 1.107808 2.269767 2.912317 0.000000 6 H 2.830013 2.248126 1.115171 2.215681 2.445326 7 C 3.334991 2.670561 1.505785 2.614987 3.429715 8 C 2.549929 1.507060 2.581785 3.167562 2.171792 9 O 4.217724 3.219203 2.456222 3.727679 3.822609 10 O 2.961706 2.454739 3.280042 3.526406 3.287406 11 O 3.874301 3.696187 2.341582 2.803949 4.549657 12 O 3.692649 2.326212 3.332321 4.278574 2.409138 13 C 4.933358 3.651622 4.406988 5.401983 3.853250 14 H 5.169883 3.884432 4.237550 5.366838 4.218691 15 H 5.120158 4.068204 4.934226 5.691274 4.416602 16 H 5.692057 4.323738 5.151269 6.227849 4.264435 17 C 5.253487 4.972773 3.705309 4.233383 5.818884 18 H 5.735535 5.688566 4.324491 4.579142 6.547676 19 H 5.422065 5.134833 4.123732 4.579461 6.063830 20 H 5.826812 5.298947 4.014030 4.847253 6.002950 21 H 1.064353 2.341588 3.177055 2.243029 2.846559 22 H 2.245973 3.170510 2.338656 1.065137 3.947839 6 7 8 9 10 6 H 0.000000 7 C 2.122267 0.000000 8 C 3.425561 2.931923 0.000000 9 O 2.907003 1.208467 3.040952 0.000000 10 O 4.289239 3.343646 1.205374 3.458018 0.000000 11 O 2.869069 1.374686 4.029980 2.259048 4.166105 12 O 3.877328 3.524509 1.375482 3.213288 2.271227 13 C 5.001109 4.140730 2.402334 3.465719 2.725890 14 H 4.805274 3.618981 2.765656 2.721565 3.025101 15 H 5.685373 4.666438 2.614242 4.101470 2.470567 16 H 5.582217 4.977530 3.247383 4.234354 3.720375 17 C 4.157456 2.409662 5.019573 2.681213 4.987873 18 H 4.696653 3.248889 5.886838 3.714035 5.816384 19 H 4.780493 2.779812 4.876105 2.841032 4.610060 20 H 4.257239 2.629424 5.336384 2.529580 5.465107 21 H 3.838907 4.360821 3.104268 5.201925 3.329276 22 H 2.839544 3.110998 4.149216 4.305488 4.347841 11 12 13 14 15 11 O 0.000000 12 O 4.815018 0.000000 13 C 5.352607 1.454465 0.000000 14 H 4.761807 2.065756 1.098082 0.000000 15 H 5.741786 2.107467 1.094560 1.811459 0.000000 16 H 6.254674 2.007115 1.093949 1.815691 1.816210 17 C 1.454625 5.656134 5.864047 5.066931 6.210314 18 H 2.000716 6.628519 6.915400 6.148773 7.227877 19 H 2.082821 5.537980 5.543037 4.740771 5.724960 20 H 2.102300 5.724308 5.837613 4.933759 6.327776 21 H 4.839523 4.238743 5.463291 5.852741 5.498632 22 H 2.804917 5.293013 6.341151 6.213383 6.591361 16 17 18 19 20 16 H 0.000000 17 C 6.761780 0.000000 18 H 7.827626 1.095123 0.000000 19 H 6.501719 1.094666 1.815130 0.000000 20 H 6.618015 1.094811 1.817022 1.802885 0.000000 21 H 6.184183 6.186969 6.623352 6.272666 6.822900 22 H 7.208396 4.146774 4.233107 4.574470 4.877366 21 22 21 H 0.000000 22 H 2.908383 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2929157 0.7818333 0.5714275 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.1313005657 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= -0.000404 -0.000008 0.000172 Rot= 1.000000 0.000023 -0.000039 0.000059 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.204830487104 A.U. after 11 cycles NFock= 10 Conv=0.81D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.10D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.16D-03 Max=1.82D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.95D-04 Max=3.80D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.25D-05 Max=8.03D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.11D-05 Max=2.69D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.32D-06 Max=3.90D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.33D-07 Max=5.15D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 41 RMS=1.46D-07 Max=9.50D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.85D-08 Max=1.47D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.36D-09 Max=1.84D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000918114 -0.000704911 0.001104786 2 6 0.000618758 -0.000303450 0.000500326 3 6 0.000323989 0.000644389 -0.000935606 4 6 0.000494004 0.000805169 -0.001210910 5 1 0.000007990 0.000036670 0.000089186 6 1 -0.000033957 0.000004773 -0.000088498 7 6 0.000167721 0.000767656 -0.000246616 8 6 0.000508032 -0.000802855 -0.000137137 9 8 -0.000915325 0.001174349 0.000778437 10 8 -0.000870658 -0.000896519 -0.000014162 11 8 0.000258243 0.000590861 -0.000198632 12 8 0.001273041 -0.001082349 -0.000634925 13 6 -0.001750069 -0.000257925 0.000443558 14 1 -0.000245408 -0.000164578 0.000094111 15 1 -0.000168199 0.000093395 0.000017400 16 1 -0.000192238 0.000061703 0.000050209 17 6 -0.000392212 0.000072706 0.000304562 18 1 -0.000021418 -0.000026740 0.000051041 19 1 -0.000078390 0.000024047 0.000014448 20 1 -0.000032861 -0.000001057 0.000032023 21 1 0.000114159 -0.000170198 0.000219947 22 1 0.000016683 0.000134864 -0.000233548 ------------------------------------------------------------------- Cartesian Forces: Max 0.001750069 RMS 0.000559006 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt172 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 74 Maximum DWI gradient std dev = 0.008402096 at pt 36 Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17336 NET REACTION COORDINATE UP TO THIS POINT = 6.06897 # OF POINTS ALONG THE PATH = 172 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.712243 2.375638 0.275331 2 6 0 -1.065582 1.109776 -0.500922 3 6 0 0.480462 1.027112 -0.832091 4 6 0 0.606401 2.270690 0.047081 5 1 0 -1.705968 1.251121 -1.394004 6 1 0 0.684432 1.230639 -1.909042 7 6 0 1.248849 -0.211944 -0.456357 8 6 0 -1.560827 -0.028738 0.353547 9 8 0 0.965896 -1.371652 -0.644330 10 8 0 -1.438705 -0.201452 1.540303 11 8 0 2.454585 0.162329 0.087166 12 8 0 -2.200551 -0.921871 -0.473945 13 6 0 -2.318778 -2.284641 0.020758 14 1 0 -1.332216 -2.755068 -0.083729 15 1 0 -2.656238 -2.291440 1.062032 16 1 0 -3.055553 -2.728880 -0.654917 17 6 0 3.374470 -0.908521 0.438243 18 1 0 4.305617 -0.365953 0.632789 19 1 0 3.000396 -1.414574 1.333954 20 1 0 3.473316 -1.612362 -0.394487 21 1 0 -1.363952 3.034510 0.798845 22 1 0 1.494204 2.792420 0.319232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526376 0.000000 3 C 2.113635 1.583275 0.000000 4 C 1.342361 2.107974 1.528166 0.000000 5 H 2.244706 1.108002 2.268569 2.909174 0.000000 6 H 2.834291 2.249435 1.114832 2.216802 2.445341 7 C 3.328187 2.665618 1.505607 2.613362 3.427927 8 C 2.550928 1.507182 2.586005 3.174613 2.170954 9 O 4.207625 3.210132 2.454580 3.724774 3.818351 10 O 2.961299 2.454616 3.289502 3.538878 3.285050 11 O 3.868196 3.692570 2.343083 2.804028 4.548574 12 O 3.694596 2.327332 3.333862 4.282861 2.411020 13 C 4.935986 3.655778 4.419367 5.413724 3.857292 14 H 5.180486 3.896429 4.260368 5.388283 4.231556 15 H 5.116603 4.067097 4.943620 5.699822 4.414167 16 H 5.693203 4.326543 5.161615 6.236859 4.267088 17 C 5.245328 4.966851 3.706171 4.233509 5.816531 18 H 5.729138 5.684440 4.326467 4.580300 6.546906 19 H 5.410183 5.125552 4.123547 4.579129 6.057850 20 H 5.819940 5.293671 4.014410 4.846883 6.001962 21 H 1.064380 2.341585 3.176707 2.242958 2.847111 22 H 2.245895 3.171191 2.338703 1.065112 3.943588 6 7 8 9 10 6 H 0.000000 7 C 2.123654 0.000000 8 C 3.427320 2.929810 0.000000 9 O 2.906997 1.208436 3.030430 0.000000 10 O 4.296111 3.348090 1.205460 3.453128 0.000000 11 O 2.873947 1.374517 4.028771 2.259287 4.171528 12 O 3.875039 3.521742 1.375382 3.202768 2.270816 13 C 5.010048 4.153513 2.402985 3.473467 2.724559 14 H 4.825401 3.642558 2.770623 2.740335 3.028163 15 H 5.691431 4.677554 2.611837 4.108228 2.465598 16 H 5.589106 4.990217 3.246840 4.244318 3.717671 17 C 4.161978 2.409106 5.013816 2.680985 4.988099 18 H 4.703509 3.248660 5.882760 3.714324 5.817893 19 H 4.783081 2.778389 4.866878 2.838070 4.606502 20 H 4.260799 2.629306 5.330105 2.531308 5.464616 21 H 3.844799 4.352209 3.101699 5.188950 3.320662 22 H 2.839031 3.112546 4.158525 4.306629 4.365346 11 12 13 14 15 11 O 0.000000 12 O 4.812549 0.000000 13 C 5.364426 1.454596 0.000000 14 H 4.783333 2.065644 1.097963 0.000000 15 H 5.752552 2.107746 1.094613 1.811285 0.000000 16 H 6.266689 2.007252 1.093948 1.815718 1.816238 17 C 1.454704 5.649170 5.872058 5.082822 6.218602 18 H 2.000777 6.623001 6.923768 6.164936 7.235964 19 H 2.083030 5.528210 5.547532 4.751661 5.730650 20 H 2.102221 5.716280 5.845745 4.949292 6.336720 21 H 4.830852 4.239439 5.459897 5.856548 5.486803 22 H 2.809548 5.298708 6.356451 6.239043 6.604813 16 17 18 19 20 16 H 0.000000 17 C 6.771550 0.000000 18 H 7.837630 1.095109 0.000000 19 H 6.508266 1.094677 1.815169 0.000000 20 H 6.628768 1.094806 1.817018 1.802853 0.000000 21 H 6.179935 6.174963 6.613225 6.255256 6.812974 22 H 7.220388 4.152894 4.240010 4.582256 4.881432 21 22 21 H 0.000000 22 H 2.908211 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2937810 0.7810273 0.5713215 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.1109851471 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= -0.000450 0.000012 0.000192 Rot= 1.000000 0.000028 -0.000035 0.000066 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.205055588786 A.U. after 11 cycles NFock= 10 Conv=0.88D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.10D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.16D-03 Max=1.84D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.94D-04 Max=3.83D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.23D-05 Max=8.12D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.10D-05 Max=2.70D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.32D-06 Max=3.93D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.32D-07 Max=5.12D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 41 RMS=1.46D-07 Max=9.58D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.84D-08 Max=1.45D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.35D-09 Max=1.84D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000819072 -0.000573697 0.000956965 2 6 0.000487860 -0.000233312 0.000486369 3 6 0.000215485 0.000518201 -0.000795492 4 6 0.000403683 0.000670180 -0.001057385 5 1 0.000001375 0.000035084 0.000085109 6 1 -0.000038976 -0.000000848 -0.000074943 7 6 0.000159858 0.000659430 -0.000228530 8 6 0.000435737 -0.000700444 -0.000097009 9 8 -0.000645089 0.000977963 0.000700209 10 8 -0.000743507 -0.000891971 -0.000007480 11 8 0.000287892 0.000571818 -0.000306219 12 8 0.001237361 -0.000963786 -0.000607080 13 6 -0.001660343 -0.000153286 0.000395540 14 1 -0.000240961 -0.000144558 0.000092371 15 1 -0.000160722 0.000097503 0.000009633 16 1 -0.000177710 0.000068334 0.000043378 17 6 -0.000370528 0.000090418 0.000317286 18 1 -0.000021912 -0.000023712 0.000054189 19 1 -0.000079677 0.000029132 0.000014597 20 1 -0.000026932 -0.000002537 0.000036296 21 1 0.000106331 -0.000140394 0.000187120 22 1 0.000011700 0.000110480 -0.000204924 ------------------------------------------------------------------- Cartesian Forces: Max 0.001660343 RMS 0.000497905 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt173 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 15 Maximum DWI gradient std dev = 0.009492318 at pt 72 Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17337 NET REACTION COORDINATE UP TO THIS POINT = 6.24234 # OF POINTS ALONG THE PATH = 173 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.707643 2.372195 0.281254 2 6 0 -1.062760 1.108337 -0.497791 3 6 0 0.481665 1.030115 -0.836934 4 6 0 0.609299 2.274617 0.040485 5 1 0 -1.706385 1.253876 -1.388111 6 1 0 0.681378 1.230528 -1.914940 7 6 0 1.249896 -0.207827 -0.457797 8 6 0 -1.558148 -0.033022 0.352950 9 8 0 0.963246 -1.367348 -0.641080 10 8 0 -1.442093 -0.205814 1.540390 11 8 0 2.456043 0.165130 0.085434 12 8 0 -2.194582 -0.926112 -0.476946 13 6 0 -2.329545 -2.285443 0.023248 14 1 0 -1.348210 -2.767325 -0.076848 15 1 0 -2.669341 -2.284152 1.063847 16 1 0 -3.069840 -2.724119 -0.652209 17 6 0 3.372132 -0.907845 0.440351 18 1 0 4.304105 -0.367554 0.637144 19 1 0 2.994109 -1.412263 1.335342 20 1 0 3.471503 -1.612608 -0.391534 21 1 0 -1.357619 3.025826 0.813469 22 1 0 1.496733 2.801053 0.304579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526550 0.000000 3 C 2.113286 1.583156 0.000000 4 C 1.342322 2.108490 1.528052 0.000000 5 H 2.243859 1.108199 2.267471 2.906061 0.000000 6 H 2.838318 2.250613 1.114517 2.217883 2.445302 7 C 3.321848 2.661253 1.505465 2.611739 3.426610 8 C 2.552169 1.507273 2.589773 3.181299 2.170109 9 O 4.198423 3.202226 2.453183 3.722059 3.815206 10 O 2.961582 2.454601 3.298490 3.551121 3.282782 11 O 3.862434 3.689413 2.344596 2.804001 4.547803 12 O 3.696578 2.328184 3.334473 4.286508 2.412655 13 C 4.938697 3.659778 4.431223 5.425058 3.860964 14 H 5.191650 3.908892 4.283308 5.409879 4.244733 15 H 5.112952 4.065563 4.952391 5.707813 4.411012 16 H 5.694185 4.328965 5.171226 6.245259 4.269076 17 C 5.237226 4.961186 3.707013 4.233344 5.814434 18 H 5.722806 5.680631 4.328676 4.581339 6.546502 19 H 5.397795 5.115856 4.122665 4.577888 6.051457 20 H 5.813481 5.289080 4.015158 4.846583 6.001701 21 H 1.064403 2.341603 3.176422 2.242896 2.847526 22 H 2.245827 3.171764 2.338726 1.065091 3.939406 6 7 8 9 10 6 H 0.000000 7 C 2.124934 0.000000 8 C 3.428609 2.927966 0.000000 9 O 2.907082 1.208408 3.020920 0.000000 10 O 4.302500 3.352545 1.205545 3.448714 0.000000 11 O 2.878542 1.374404 4.027973 2.259370 4.177315 12 O 3.871701 3.518626 1.375277 3.192727 2.270399 13 C 5.018394 4.166568 2.403572 3.482342 2.722893 14 H 4.845683 3.666921 2.775827 2.760638 3.030778 15 H 5.696794 4.689024 2.609159 4.116187 2.460228 16 H 5.595119 5.002963 3.246161 4.255201 3.714689 17 C 4.166556 2.408439 5.008055 2.680180 4.987955 18 H 4.710749 3.248477 5.878665 3.714133 5.819004 19 H 4.785123 2.776381 4.857000 2.834196 4.601897 20 H 4.264855 2.629322 5.324166 2.532544 5.463957 21 H 3.850301 4.344164 3.099813 5.177075 3.313464 22 H 2.838594 3.113761 4.167328 4.307487 4.382371 11 12 13 14 15 11 O 0.000000 12 O 4.809926 0.000000 13 C 5.376898 1.454713 0.000000 14 H 4.806035 2.065548 1.097838 0.000000 15 H 5.764186 2.108012 1.094673 1.811085 0.000000 16 H 6.279113 2.007392 1.093945 1.815742 1.816265 17 C 1.454806 5.641814 5.880550 5.099685 6.227548 18 H 2.000867 6.617108 6.932567 6.182019 7.244610 19 H 2.083255 5.517539 5.552056 4.763004 5.736598 20 H 2.102143 5.708159 5.854648 4.966088 6.346579 21 H 4.822617 4.240695 5.456984 5.861174 5.475324 22 H 2.813608 5.303616 6.371185 6.264665 6.617550 16 17 18 19 20 16 H 0.000000 17 C 6.781706 0.000000 18 H 7.847987 1.095088 0.000000 19 H 6.514814 1.094690 1.815210 0.000000 20 H 6.640224 1.094805 1.817020 1.802815 0.000000 21 H 6.175904 6.163077 6.603123 6.237509 6.803493 22 H 7.231636 4.158303 4.246412 4.588751 4.885150 21 22 21 H 0.000000 22 H 2.908060 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2947186 0.7801462 0.5711895 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.0879438997 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= -0.000491 0.000034 0.000209 Rot= 1.000000 0.000033 -0.000030 0.000072 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.205256794580 A.U. after 11 cycles NFock= 10 Conv=0.92D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.10D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.17D-03 Max=1.85D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.93D-04 Max=3.86D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.21D-05 Max=8.20D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.10D-05 Max=2.72D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.31D-06 Max=3.95D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.30D-07 Max=5.10D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 41 RMS=1.46D-07 Max=9.66D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.84D-08 Max=1.43D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.36D-09 Max=1.84D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000725675 -0.000473370 0.000824174 2 6 0.000389965 -0.000187211 0.000460067 3 6 0.000138887 0.000412484 -0.000674641 4 6 0.000329849 0.000549726 -0.000911557 5 1 -0.000002520 0.000031616 0.000079592 6 1 -0.000040608 -0.000004164 -0.000062969 7 6 0.000153320 0.000559687 -0.000216115 8 6 0.000376072 -0.000612516 -0.000062111 9 8 -0.000428402 0.000803961 0.000621404 10 8 -0.000634203 -0.000862508 0.000003037 11 8 0.000302194 0.000548123 -0.000385666 12 8 0.001163293 -0.000851958 -0.000557794 13 6 -0.001568527 -0.000066088 0.000342354 14 1 -0.000235125 -0.000124259 0.000088964 15 1 -0.000153058 0.000098205 0.000001729 16 1 -0.000162513 0.000072918 0.000035496 17 6 -0.000339029 0.000118802 0.000323722 18 1 -0.000022002 -0.000018522 0.000055811 19 1 -0.000077888 0.000033988 0.000014291 20 1 -0.000020403 -0.000002276 0.000039525 21 1 0.000097214 -0.000116232 0.000158313 22 1 0.000007808 0.000089595 -0.000177627 ------------------------------------------------------------------- Cartesian Forces: Max 0.001568527 RMS 0.000443581 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt174 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 23 Maximum DWI gradient std dev = 0.010763095 at pt 72 Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17338 NET REACTION COORDINATE UP TO THIS POINT = 6.41573 # OF POINTS ALONG THE PATH = 174 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.703123 2.368984 0.286963 2 6 0 -1.060226 1.107003 -0.494515 3 6 0 0.482542 1.032765 -0.841528 4 6 0 0.612011 2.278186 0.034146 5 1 0 -1.707105 1.256602 -1.382047 6 1 0 0.677931 1.230186 -1.920576 7 6 0 1.251027 -0.203938 -0.459332 8 6 0 -1.555551 -0.037214 0.352534 9 8 0 0.961349 -1.363417 -0.637876 10 8 0 -1.445322 -0.210473 1.540544 11 8 0 2.457718 0.168127 0.083130 12 8 0 -2.188396 -0.930225 -0.480010 13 6 0 -2.340937 -2.285777 0.025642 14 1 0 -1.365182 -2.779551 -0.069516 15 1 0 -2.683441 -2.276128 1.065376 16 1 0 -3.084596 -2.718549 -0.649924 17 6 0 3.369790 -0.906856 0.442734 18 1 0 4.302482 -0.368811 0.642102 19 1 0 2.987324 -1.409330 1.336951 20 1 0 3.470090 -1.612823 -0.388019 21 1 0 -1.351172 3.017827 0.827365 22 1 0 1.499122 2.808962 0.290451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526705 0.000000 3 C 2.113002 1.583055 0.000000 4 C 1.342289 2.108917 1.527954 0.000000 5 H 2.242982 1.108398 2.266454 2.903022 0.000000 6 H 2.842077 2.251669 1.114225 2.218917 2.445221 7 C 3.315959 2.657384 1.505349 2.610134 3.425656 8 C 2.553571 1.507339 2.593157 3.187597 2.169262 9 O 4.190061 3.195354 2.452023 3.719532 3.812995 10 O 2.962419 2.454690 3.307048 3.563044 3.280606 11 O 3.856973 3.686610 2.346042 2.803816 4.547226 12 O 3.698522 2.328792 3.334356 4.289585 2.414026 13 C 4.941410 3.663569 4.442605 5.435967 3.864166 14 H 5.203155 3.921597 4.306256 5.431459 4.257955 15 H 5.109271 4.063700 4.960695 5.715349 4.407186 16 H 5.694925 4.330944 5.180111 6.253017 4.270283 17 C 5.229150 4.955714 3.707784 4.232822 5.812507 18 H 5.716443 5.677020 4.330994 4.582115 6.546317 19 H 5.384936 5.105767 4.121108 4.575717 6.044651 20 H 5.807417 5.285126 4.016248 4.846317 6.002086 21 H 1.064423 2.341636 3.176190 2.242844 2.847823 22 H 2.245768 3.172238 2.338736 1.065073 3.935347 6 7 8 9 10 6 H 0.000000 7 C 2.126120 0.000000 8 C 3.429545 2.926398 0.000000 9 O 2.907305 1.208380 3.012393 0.000000 10 O 4.308486 3.357059 1.205627 3.444831 0.000000 11 O 2.882785 1.374337 4.027540 2.259335 4.183434 12 O 3.867613 3.515330 1.375169 3.183311 2.269986 13 C 5.026263 4.179887 2.404106 3.492291 2.721018 14 H 4.866079 3.691922 2.781148 2.782304 3.032965 15 H 5.701663 4.700930 2.606341 4.125361 2.454720 16 H 5.600328 5.015698 3.245376 4.266873 3.711579 17 C 4.171126 2.407691 5.002339 2.678946 4.987528 18 H 4.718207 3.248341 5.874552 3.713590 5.819753 19 H 4.786630 2.773866 4.846597 2.829598 4.596419 20 H 4.269377 2.629502 5.318649 2.533459 5.463261 21 H 3.855398 4.336680 3.098468 5.166234 3.307477 22 H 2.838226 3.114689 4.175596 4.308100 4.398804 11 12 13 14 15 11 O 0.000000 12 O 4.807273 0.000000 13 C 5.389994 1.454811 0.000000 14 H 4.829770 2.065477 1.097709 0.000000 15 H 5.776738 2.108256 1.094737 1.810862 0.000000 16 H 6.291861 2.007524 1.093943 1.815759 1.816292 17 C 1.454916 5.634308 5.889634 5.117552 6.237322 18 H 2.000976 6.611037 6.941887 6.200039 7.253973 19 H 2.083488 5.506266 5.556803 4.774931 5.743054 20 H 2.102061 5.700251 5.864470 4.984230 6.357536 21 H 4.814801 4.242320 5.454412 5.866360 5.464205 22 H 2.817072 5.307816 6.385338 6.290095 6.629666 16 17 18 19 20 16 H 0.000000 17 C 6.792292 0.000000 18 H 7.858723 1.095059 0.000000 19 H 6.521499 1.094707 1.815251 0.000000 20 H 6.652454 1.094806 1.817028 1.802774 0.000000 21 H 6.171965 6.151305 6.592983 6.219481 6.794456 22 H 7.242110 4.162918 4.252143 4.593898 4.888477 21 22 21 H 0.000000 22 H 2.907933 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2957678 0.7791672 0.5710292 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.0617300719 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= -0.000526 0.000058 0.000222 Rot= 1.000000 0.000037 -0.000023 0.000076 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.205436516702 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.09D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.17D-03 Max=1.86D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.93D-04 Max=3.88D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.19D-05 Max=8.28D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.09D-05 Max=2.73D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.30D-06 Max=3.97D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.28D-07 Max=5.14D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 41 RMS=1.46D-07 Max=9.73D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.84D-08 Max=1.40D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.36D-09 Max=1.84D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000638722 -0.000398389 0.000705982 2 6 0.000316841 -0.000158989 0.000424725 3 6 0.000086884 0.000323783 -0.000571033 4 6 0.000269663 0.000442414 -0.000775991 5 1 -0.000004445 0.000027057 0.000073059 6 1 -0.000039830 -0.000005912 -0.000052558 7 6 0.000148859 0.000469138 -0.000206557 8 6 0.000324898 -0.000536727 -0.000032853 9 8 -0.000257769 0.000653284 0.000543057 10 8 -0.000538790 -0.000813121 0.000014539 11 8 0.000306040 0.000519483 -0.000437728 12 8 0.001057258 -0.000747043 -0.000493719 13 6 -0.001475215 0.000004153 0.000286787 14 1 -0.000227823 -0.000104161 0.000084126 15 1 -0.000145185 0.000096070 -0.000005903 16 1 -0.000146987 0.000075385 0.000027150 17 6 -0.000297384 0.000153006 0.000324338 18 1 -0.000021455 -0.000011817 0.000055993 19 1 -0.000073284 0.000038245 0.000013656 20 1 -0.000013402 -0.000000689 0.000041774 21 1 0.000087546 -0.000096909 0.000133249 22 1 0.000004859 0.000071738 -0.000152093 ------------------------------------------------------------------- Cartesian Forces: Max 0.001475215 RMS 0.000394363 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt175 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 23 Maximum DWI gradient std dev = 0.012247199 at pt 72 Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17339 NET REACTION COORDINATE UP TO THIS POINT = 6.58912 # OF POINTS ALONG THE PATH = 175 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.698699 2.365917 0.292450 2 6 0 -1.057907 1.105688 -0.491158 3 6 0 0.483176 1.035068 -0.845888 4 6 0 0.614557 2.281367 0.028115 5 1 0 -1.708024 1.259181 -1.375902 6 1 0 0.674225 1.229678 -1.925944 7 6 0 1.252266 -0.200299 -0.460981 8 6 0 -1.553032 -0.041331 0.352299 9 8 0 0.960160 -1.359862 -0.634759 10 8 0 -1.448389 -0.215347 1.540781 11 8 0 2.459591 0.171308 0.080298 12 8 0 -2.182188 -0.934172 -0.483041 13 6 0 -2.352965 -2.285652 0.027878 14 1 0 -1.383098 -2.791607 -0.061813 15 1 0 -2.698586 -2.267512 1.066535 16 1 0 -3.099738 -2.712211 -0.648207 17 6 0 3.367549 -0.905455 0.445388 18 1 0 4.300795 -0.369510 0.647620 19 1 0 2.980253 -1.405718 1.338788 20 1 0 3.469230 -1.612892 -0.383948 21 1 0 -1.344700 3.010368 0.840537 22 1 0 1.501376 2.816134 0.276960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526843 0.000000 3 C 2.112770 1.582958 0.000000 4 C 1.342260 2.109266 1.527875 0.000000 5 H 2.242097 1.108596 2.265502 2.900088 0.000000 6 H 2.845562 2.252613 1.113954 2.219899 2.445102 7 C 3.310496 2.653943 1.505252 2.608554 3.424978 8 C 2.555055 1.507389 2.596233 3.193503 2.168417 9 O 4.182458 3.189381 2.451077 3.717175 3.811546 10 O 2.963662 2.454870 3.315218 3.574561 3.278519 11 O 3.851767 3.684077 2.347364 2.803430 4.546757 12 O 3.700367 2.329185 3.333726 4.292174 2.415126 13 C 4.944056 3.667119 4.453577 5.446453 3.866833 14 H 5.214783 3.934336 4.329111 5.452869 4.270983 15 H 5.105626 4.061615 4.968703 5.722546 4.402758 16 H 5.695367 4.332446 5.188299 6.260129 4.270640 17 C 5.221076 4.950402 3.708454 4.231892 5.810696 18 H 5.709960 5.673510 4.333315 4.582498 6.546234 19 H 5.371660 5.095351 4.118937 4.572633 6.037480 20 H 5.801730 5.281775 4.017662 4.846051 6.003061 21 H 1.064441 2.341680 3.175998 2.242802 2.848028 22 H 2.245721 3.172626 2.338742 1.065057 3.931450 6 7 8 9 10 6 H 0.000000 7 C 2.127224 0.000000 8 C 3.430237 2.925131 0.000000 9 O 2.907686 1.208350 3.004819 0.000000 10 O 4.314136 3.361669 1.205704 3.441511 0.000000 11 O 2.886639 1.374304 4.027449 2.259222 4.189848 12 O 3.863070 3.512055 1.375062 3.174678 2.269587 13 C 5.033771 4.193492 2.404604 3.503281 2.719062 14 H 4.886543 3.717440 2.786465 2.805178 3.034746 15 H 5.706235 4.713375 2.603519 4.135777 2.449343 16 H 5.604810 5.028388 3.244520 4.279229 3.708496 17 C 4.175644 2.406902 4.996748 2.677448 4.986923 18 H 4.725743 3.248255 5.870452 3.712835 5.820192 19 H 4.787646 2.770946 4.835843 2.824494 4.590278 20 H 4.274344 2.629883 5.313660 2.534239 5.462664 21 H 3.860094 4.329730 3.097522 5.156335 3.302473 22 H 2.837922 3.115362 4.183323 4.308491 4.414548 11 12 13 14 15 11 O 0.000000 12 O 4.804742 0.000000 13 C 5.403712 1.454889 0.000000 14 H 4.854413 2.065440 1.097578 0.000000 15 H 5.790277 2.108470 1.094802 1.810622 0.000000 16 H 6.304882 2.007635 1.093943 1.815768 1.816320 17 C 1.455025 5.626934 5.899453 5.136485 6.248122 18 H 2.001093 6.605022 6.951850 6.219043 7.264244 19 H 2.083722 5.494744 5.562013 4.787610 5.750306 20 H 2.101968 5.692891 5.875387 5.003822 6.369803 21 H 4.807375 4.244130 5.452050 5.871850 5.453448 22 H 2.819921 5.311407 6.398923 6.315198 6.641278 16 17 18 19 20 16 H 0.000000 17 C 6.803390 0.000000 18 H 7.869899 1.095027 0.000000 19 H 6.528504 1.094726 1.815289 0.000000 20 H 6.665559 1.094808 1.817040 1.802731 0.000000 21 H 6.168016 6.139633 6.582735 6.201232 6.785855 22 H 7.251812 4.166677 4.257049 4.597673 4.891373 21 22 21 H 0.000000 22 H 2.907833 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2969701 0.7780611 0.5708346 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.0314353662 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= -0.000555 0.000083 0.000232 Rot= 1.000000 0.000040 -0.000016 0.000079 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.205596654328 A.U. after 11 cycles NFock= 10 Conv=0.88D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.09D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.17D-03 Max=1.87D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.92D-04 Max=3.90D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.17D-05 Max=8.36D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.09D-05 Max=2.74D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.29D-06 Max=3.98D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.27D-07 Max=5.18D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 41 RMS=1.46D-07 Max=9.79D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.84D-08 Max=1.38D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.36D-09 Max=1.83D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000558528 -0.000343062 0.000601318 2 6 0.000261892 -0.000143247 0.000383425 3 6 0.000053249 0.000249057 -0.000482083 4 6 0.000220550 0.000347453 -0.000652222 5 1 -0.000004987 0.000022031 0.000065884 6 1 -0.000037408 -0.000006685 -0.000043568 7 6 0.000146412 0.000387804 -0.000197481 8 6 0.000279217 -0.000470830 -0.000009462 9 8 -0.000124549 0.000524381 0.000466580 10 8 -0.000454122 -0.000749971 0.000024863 11 8 0.000302577 0.000486657 -0.000464417 12 8 0.000926441 -0.000648655 -0.000421415 13 6 -0.001380817 0.000058965 0.000231783 14 1 -0.000219041 -0.000084660 0.000078162 15 1 -0.000137043 0.000091777 -0.000012925 16 1 -0.000131445 0.000075792 0.000018945 17 6 -0.000247203 0.000188996 0.000319074 18 1 -0.000020194 -0.000004259 0.000054795 19 1 -0.000066337 0.000041624 0.000012771 20 1 -0.000006235 0.000001852 0.000043061 21 1 0.000077837 -0.000081551 0.000111536 22 1 0.000002679 0.000056532 -0.000128624 ------------------------------------------------------------------- Cartesian Forces: Max 0.001380817 RMS 0.000349184 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt176 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 23 Maximum DWI gradient std dev = 0.013966886 at pt 72 Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17339 NET REACTION COORDINATE UP TO THIS POINT = 6.76251 # OF POINTS ALONG THE PATH = 176 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.694380 2.362906 0.297712 2 6 0 -1.055741 1.104318 -0.487780 3 6 0 0.483641 1.037027 -0.850026 4 6 0 0.616958 2.284131 0.022427 5 1 0 -1.709048 1.261518 -1.369766 6 1 0 0.670378 1.229047 -1.931040 7 6 0 1.253644 -0.196930 -0.462752 8 6 0 -1.550598 -0.045390 0.352236 9 8 0 0.959647 -1.356683 -0.631772 10 8 0 -1.451283 -0.220365 1.541105 11 8 0 2.461651 0.174660 0.077000 12 8 0 -2.176167 -0.937919 -0.485956 13 6 0 -2.365652 -2.285080 0.029906 14 1 0 -1.401928 -2.803357 -0.053813 15 1 0 -2.714828 -2.258439 1.067256 16 1 0 -3.115195 -2.705163 -0.647173 17 6 0 3.365530 -0.903546 0.448300 18 1 0 4.299115 -0.369444 0.653636 19 1 0 2.973133 -1.401384 1.340854 20 1 0 3.469079 -1.612701 -0.379340 21 1 0 -1.338273 3.003310 0.853007 22 1 0 1.503501 2.822565 0.264189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526966 0.000000 3 C 2.112579 1.582860 0.000000 4 C 1.342235 2.109548 1.527815 0.000000 5 H 2.241225 1.108792 2.264599 2.897282 0.000000 6 H 2.848778 2.253452 1.113703 2.220831 2.444944 7 C 3.305430 2.650874 1.505170 2.606997 3.424513 8 C 2.556555 1.507428 2.599074 3.199022 2.167580 9 O 4.175535 3.184188 2.450320 3.714962 3.810715 10 O 2.965168 2.455120 3.323022 3.585598 3.276521 11 O 3.846774 3.681751 2.348527 2.802809 4.546331 12 O 3.702064 2.329397 3.332797 4.294370 2.415956 13 C 4.946579 3.670406 4.464207 5.456529 3.868923 14 H 5.226325 3.946910 4.351767 5.473961 4.283604 15 H 5.102082 4.059415 4.976572 5.729522 4.397814 16 H 5.695479 4.333463 5.195840 6.266609 4.270122 17 C 5.212990 4.945241 3.709011 4.230521 5.808977 18 H 5.703281 5.670034 4.335551 4.582376 6.546160 19 H 5.358048 5.084710 4.116233 4.568679 6.030035 20 H 5.796399 5.279010 4.019384 4.845752 6.004588 21 H 1.064456 2.341731 3.175839 2.242768 2.848163 22 H 2.245683 3.172940 2.338746 1.065043 3.927740 6 7 8 9 10 6 H 0.000000 7 C 2.128257 0.000000 8 C 3.430783 2.924200 0.000000 9 O 2.908226 1.208317 2.998182 0.000000 10 O 4.319495 3.366397 1.205774 3.438779 0.000000 11 O 2.890089 1.374297 4.027694 2.259068 4.196511 12 O 3.858346 3.509018 1.374958 3.167011 2.269211 13 C 5.041020 4.207421 2.405082 3.515303 2.717138 14 H 4.907007 3.743362 2.791660 2.829123 3.036124 15 H 5.710689 4.726470 2.600822 4.147485 2.444345 16 H 5.608644 5.041032 3.243636 4.292199 3.705588 17 C 4.180079 2.406114 4.991391 2.675848 4.986247 18 H 4.733229 3.248227 5.866430 3.712002 5.820387 19 H 4.788229 2.767733 4.824959 2.819109 4.583707 20 H 4.279723 2.630497 5.309315 2.535057 5.462296 21 H 3.864402 4.323285 3.096841 5.147285 3.298232 22 H 2.837678 3.115802 4.190517 4.308670 4.429525 11 12 13 14 15 11 O 0.000000 12 O 4.802511 0.000000 13 C 5.418062 1.454944 0.000000 14 H 4.879851 2.065443 1.097445 0.000000 15 H 5.804870 2.108649 1.094865 1.810370 0.000000 16 H 6.318150 2.007714 1.093948 1.815765 1.816349 17 C 1.455126 5.620002 5.910173 5.156555 6.260160 18 H 2.001208 6.599327 6.962601 6.239095 7.275629 19 H 2.083952 5.483368 5.567956 4.801228 5.758672 20 H 2.101860 5.686432 5.887586 5.024972 6.383599 21 H 4.800299 4.245959 5.449776 5.877394 5.443052 22 H 2.822143 5.314500 6.411963 6.339845 6.652505 16 17 18 19 20 16 H 0.000000 17 C 6.815107 0.000000 18 H 7.881604 1.094992 0.000000 19 H 6.536041 1.094747 1.815322 0.000000 20 H 6.679661 1.094811 1.817054 1.802689 0.000000 21 H 6.163980 6.128056 6.572317 6.182842 6.777674 22 H 7.260765 4.169527 4.260992 4.600084 4.893793 21 22 21 H 0.000000 22 H 2.907757 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2983680 0.7767947 0.5705966 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.9957896845 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= -0.000576 0.000109 0.000239 Rot= 1.000000 0.000042 -0.000009 0.000080 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.205738806618 A.U. after 11 cycles NFock= 10 Conv=0.88D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.09D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.17D-03 Max=1.87D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.91D-04 Max=3.92D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.15D-05 Max=8.43D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.08D-05 Max=2.74D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.28D-06 Max=3.99D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.26D-07 Max=5.21D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 41 RMS=1.46D-07 Max=9.85D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.84D-08 Max=1.36D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.37D-09 Max=1.83D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000485005 -0.000302044 0.000508767 2 6 0.000219923 -0.000135478 0.000338866 3 6 0.000032860 0.000185762 -0.000405198 4 6 0.000180365 0.000264291 -0.000541014 5 1 -0.000004603 0.000017003 0.000058368 6 1 -0.000033937 -0.000006928 -0.000035820 7 6 0.000145447 0.000315394 -0.000187101 8 6 0.000237089 -0.000412906 0.000008045 9 8 -0.000020452 0.000414623 0.000393578 10 8 -0.000377806 -0.000679473 0.000032509 11 8 0.000293764 0.000450981 -0.000468450 12 8 0.000778525 -0.000556207 -0.000346830 13 6 -0.001285798 0.000100421 0.000180098 14 1 -0.000208827 -0.000066112 0.000071425 15 1 -0.000128572 0.000086017 -0.000019078 16 1 -0.000116203 0.000074306 0.000011430 17 6 -0.000191150 0.000223498 0.000307701 18 1 -0.000018250 0.000003531 0.000052275 19 1 -0.000057624 0.000043925 0.000011700 20 1 0.000000722 0.000005025 0.000043377 21 1 0.000068406 -0.000069291 0.000092750 22 1 0.000001116 0.000043664 -0.000107399 ------------------------------------------------------------------- Cartesian Forces: Max 0.001285798 RMS 0.000307564 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt177 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 23 Maximum DWI gradient std dev = 0.015927671 at pt 36 Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17339 NET REACTION COORDINATE UP TO THIS POINT = 6.93590 # OF POINTS ALONG THE PATH = 177 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.690179 2.359879 0.302743 2 6 0 -1.053679 1.102829 -0.484437 3 6 0 0.484000 1.038633 -0.853949 4 6 0 0.619232 2.286454 0.017110 5 1 0 -1.710094 1.263535 -1.363723 6 1 0 0.666498 1.228310 -1.935861 7 6 0 1.255196 -0.193849 -0.464636 8 6 0 -1.548272 -0.049402 0.352330 9 8 0 0.959800 -1.353883 -0.628950 10 8 0 -1.453982 -0.225473 1.541509 11 8 0 2.463889 0.178172 0.073315 12 8 0 -2.170560 -0.941419 -0.488686 13 6 0 -2.379020 -2.284067 0.031691 14 1 0 -1.421630 -2.814659 -0.045584 15 1 0 -2.732208 -2.249024 1.067493 16 1 0 -3.130906 -2.697486 -0.646906 17 6 0 3.363863 -0.901044 0.451444 18 1 0 4.297525 -0.368418 0.660059 19 1 0 2.966230 -1.396302 1.343142 20 1 0 3.469781 -1.612128 -0.374239 21 1 0 -1.331953 2.996533 0.864785 22 1 0 1.505506 2.828247 0.252203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527075 0.000000 3 C 2.112421 1.582757 0.000000 4 C 1.342213 2.109775 1.527773 0.000000 5 H 2.240380 1.108986 2.263736 2.894619 0.000000 6 H 2.851731 2.254193 1.113471 2.221711 2.444743 7 C 3.300740 2.648145 1.505098 2.605463 3.424218 8 C 2.558010 1.507461 2.601742 3.204164 2.166756 9 O 4.169233 3.179688 2.449723 3.712874 3.810394 10 O 2.966813 2.455420 3.330459 3.596079 3.274617 11 O 3.841956 3.679588 2.349504 2.801923 4.545902 12 O 3.703573 2.329461 3.331773 4.296269 2.416514 13 C 4.948927 3.673415 4.474548 5.466204 3.870417 14 H 5.237575 3.959128 4.374099 5.494579 4.295622 15 H 5.098697 4.057199 4.984438 5.736376 4.392449 16 H 5.695254 4.334012 5.202788 6.272489 4.268750 17 C 5.204900 4.940249 3.709448 4.228686 5.807347 18 H 5.696357 5.666554 4.337625 4.581656 6.546026 19 H 5.344217 5.073990 4.113099 4.563929 6.022446 20 H 5.791409 5.276820 4.021386 4.845382 6.006632 21 H 1.064468 2.341784 3.175705 2.242741 2.848249 22 H 2.245653 3.173191 2.338753 1.065031 3.924235 6 7 8 9 10 6 H 0.000000 7 C 2.129227 0.000000 8 C 3.431264 2.923650 0.000000 9 O 2.908911 1.208278 2.992492 0.000000 10 O 4.324583 3.371240 1.205835 3.436647 0.000000 11 O 2.893129 1.374311 4.028285 2.258905 4.203360 12 O 3.853691 3.506457 1.374861 3.160531 2.268866 13 C 5.048092 4.221715 2.405552 3.528372 2.715337 14 H 4.927375 3.769568 2.796609 2.854014 3.037070 15 H 5.715172 4.740311 2.598365 4.160543 2.439941 16 H 5.611912 5.053643 3.242769 4.305749 3.702983 17 C 4.184394 2.405370 4.986401 2.674291 4.985606 18 H 4.740538 3.248258 5.862578 3.711212 5.820414 19 H 4.788446 2.764343 4.814206 2.813664 4.576949 20 H 4.285458 2.631364 5.305740 2.536055 5.462266 21 H 3.868338 4.317319 3.096308 5.139017 3.294566 22 H 2.837491 3.116020 4.197196 4.308647 4.443657 11 12 13 14 15 11 O 0.000000 12 O 4.800775 0.000000 13 C 5.433058 1.454975 0.000000 14 H 4.905959 2.065494 1.097312 0.000000 15 H 5.820575 2.108786 1.094923 1.810110 0.000000 16 H 6.331656 2.007753 1.093957 1.815748 1.816382 17 C 1.455212 5.613850 5.921964 5.177829 6.273647 18 H 2.001312 6.594245 6.974297 6.260253 7.288335 19 H 2.084172 5.472579 5.574920 4.815975 5.768475 20 H 2.101737 5.681232 5.901250 5.047772 6.399132 21 H 4.793537 4.247659 5.447489 5.882751 5.433017 22 H 2.823721 5.317213 6.424479 6.363898 6.663453 16 17 18 19 20 16 H 0.000000 17 C 6.827563 0.000000 18 H 7.893941 1.094959 0.000000 19 H 6.544344 1.094769 1.815350 0.000000 20 H 6.694881 1.094812 1.817071 1.802649 0.000000 21 H 6.159813 6.116587 6.561694 6.164430 6.769903 22 H 7.269006 4.171427 4.263847 4.601161 4.895686 21 22 21 H 0.000000 22 H 2.907705 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3000026 0.7753336 0.5703035 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.9532830818 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= -0.000591 0.000136 0.000243 Rot= 1.000000 0.000043 -0.000001 0.000080 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.205864454498 A.U. after 11 cycles NFock= 10 Conv=0.87D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.08D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.17D-03 Max=1.88D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.91D-04 Max=3.94D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.12D-05 Max=8.50D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.07D-05 Max=2.75D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.28D-06 Max=3.99D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.25D-07 Max=5.23D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 41 RMS=1.46D-07 Max=9.89D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.84D-08 Max=1.35D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.37D-09 Max=1.83D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000417778 -0.000270706 0.000426863 2 6 0.000186970 -0.000132137 0.000293325 3 6 0.000021638 0.000131959 -0.000338164 4 6 0.000147414 0.000192470 -0.000442625 5 1 -0.000003665 0.000012302 0.000050765 6 1 -0.000029878 -0.000006953 -0.000029143 7 6 0.000145255 0.000251554 -0.000174244 8 6 0.000197561 -0.000361476 0.000019849 9 8 0.000061481 0.000321257 0.000325667 10 8 -0.000308087 -0.000607483 0.000036583 11 8 0.000280811 0.000414010 -0.000452950 12 8 0.000621446 -0.000469238 -0.000274967 13 6 -0.001190911 0.000130712 0.000134045 14 1 -0.000197284 -0.000048884 0.000064269 15 1 -0.000119762 0.000079416 -0.000024177 16 1 -0.000101594 0.000071179 0.000005036 17 6 -0.000132272 0.000253931 0.000290119 18 1 -0.000015722 0.000010993 0.000048521 19 1 -0.000047764 0.000045021 0.000010520 20 1 0.000007103 0.000008534 0.000042710 21 1 0.000059420 -0.000059331 0.000076487 22 1 0.000000061 0.000032870 -0.000088489 ------------------------------------------------------------------- Cartesian Forces: Max 0.001190911 RMS 0.000269483 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt178 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 23 Maximum DWI gradient std dev = 0.018103246 at pt 36 Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17338 NET REACTION COORDINATE UP TO THIS POINT = 7.10928 # OF POINTS ALONG THE PATH = 178 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.686114 2.356778 0.307526 2 6 0 -1.051689 1.101170 -0.481184 3 6 0 0.484308 1.039870 -0.857650 4 6 0 0.621390 2.288310 0.012189 5 1 0 -1.711085 1.265174 -1.357866 6 1 0 0.662681 1.227463 -1.940393 7 6 0 1.256953 -0.191079 -0.466607 8 6 0 -1.546087 -0.053372 0.352558 9 8 0 0.960632 -1.351469 -0.626326 10 8 0 -1.456446 -0.230637 1.541972 11 8 0 2.466294 0.181835 0.069345 12 8 0 -2.165605 -0.944616 -0.491176 13 6 0 -2.393082 -2.282619 0.033210 14 1 0 -1.442144 -2.825359 -0.037188 15 1 0 -2.750739 -2.239361 1.067222 16 1 0 -3.146814 -2.689279 -0.647442 17 6 0 3.362685 -0.897871 0.454773 18 1 0 4.296129 -0.366259 0.666754 19 1 0 2.959836 -1.390472 1.345629 20 1 0 3.471460 -1.611056 -0.368723 21 1 0 -1.325802 2.989951 0.875861 22 1 0 1.507398 2.833171 0.241063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527174 0.000000 3 C 2.112290 1.582647 0.000000 4 C 1.342191 2.109955 1.527748 0.000000 5 H 2.239575 1.109176 2.262903 2.892110 0.000000 6 H 2.854424 2.254840 1.113257 2.222538 2.444489 7 C 3.296417 2.645742 1.505035 2.603950 3.424072 8 C 2.559375 1.507489 2.604282 3.208937 2.165949 9 O 4.163526 3.175837 2.449265 3.710900 3.810518 10 O 2.968498 2.455748 3.337499 3.605929 3.272820 11 O 3.837288 3.677562 2.350279 2.800745 4.545443 12 O 3.704864 2.329410 3.330845 4.297968 2.416798 13 C 4.951059 3.676134 4.484633 5.475479 3.871310 14 H 5.248328 3.970796 4.395949 5.514546 4.306853 15 H 5.095518 4.055057 4.992396 5.743183 4.386764 16 H 5.694708 4.334132 5.209202 6.277808 4.266582 17 C 5.196844 4.935471 3.709764 4.226384 5.805822 18 H 5.689176 5.663062 4.339469 4.580273 6.545784 19 H 5.330336 5.063384 4.109652 4.558489 6.014885 20 H 5.786746 5.275196 4.023622 4.844899 6.009150 21 H 1.064479 2.341838 3.175591 2.242719 2.848304 22 H 2.245631 3.173388 2.338763 1.065020 3.920947 6 7 8 9 10 6 H 0.000000 7 C 2.130133 0.000000 8 C 3.431737 2.923530 0.000000 9 O 2.909715 1.208231 2.987794 0.000000 10 O 4.329390 3.376164 1.205887 3.435119 0.000000 11 O 2.895756 1.374341 4.029235 2.258760 4.210303 12 O 3.849332 3.504615 1.374774 3.155496 2.268559 13 C 5.055043 4.236403 2.406018 3.542516 2.713720 14 H 4.947509 3.795913 2.801182 2.879717 3.037521 15 H 5.719795 4.754965 2.596244 4.175013 2.436300 16 H 5.614699 5.066249 3.241965 4.319872 3.700784 17 C 4.188542 2.404704 4.981934 2.672898 4.985100 18 H 4.747538 3.248351 5.859020 3.710557 5.820354 19 H 4.788366 2.760897 4.803891 2.808370 4.570264 20 H 4.291454 2.632481 5.303056 2.537321 5.462652 21 H 3.871914 4.311821 3.095833 5.131499 3.291346 22 H 2.837357 3.116024 4.203371 4.308425 4.456865 11 12 13 14 15 11 O 0.000000 12 O 4.799746 0.000000 13 C 5.448703 1.454983 0.000000 14 H 4.932591 2.065598 1.097181 0.000000 15 H 5.837413 2.108874 1.094976 1.809845 0.000000 16 H 6.345397 2.007745 1.093971 1.815717 1.816419 17 C 1.455279 5.608832 5.934989 5.200348 6.288771 18 H 2.001400 6.590092 6.987085 6.282554 7.302551 19 H 2.084379 5.462855 5.583197 4.832029 5.780034 20 H 2.101600 5.677644 5.916535 5.072273 6.416578 21 H 4.787063 4.249103 5.445102 5.887701 5.423354 22 H 2.824633 5.319661 6.436478 6.387189 6.674193 16 17 18 19 20 16 H 0.000000 17 C 6.840877 0.000000 18 H 7.907019 1.094927 0.000000 19 H 6.553656 1.094791 1.815369 0.000000 20 H 6.711319 1.094811 1.817089 1.802614 0.000000 21 H 6.155501 6.105275 6.550877 6.146176 6.762542 22 H 7.276578 4.172342 4.265512 4.600957 4.896992 21 22 21 H 0.000000 22 H 2.907674 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3019115 0.7736456 0.5699419 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.9023188496 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= -0.000597 0.000164 0.000242 Rot= 1.000000 0.000044 0.000006 0.000079 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.205975093243 A.U. after 11 cycles NFock= 10 Conv=0.80D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.08D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.17D-03 Max=1.87D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.90D-04 Max=3.96D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.10D-05 Max=8.56D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.07D-05 Max=2.75D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.27D-06 Max=3.99D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.24D-07 Max=5.25D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 41 RMS=1.46D-07 Max=9.93D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.83D-08 Max=1.34D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.37D-09 Max=1.83D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000356317 -0.000245352 0.000354304 2 6 0.000160143 -0.000130638 0.000248641 3 6 0.000016474 0.000086272 -0.000279302 4 6 0.000120382 0.000131608 -0.000356993 5 1 -0.000002464 0.000008131 0.000043269 6 1 -0.000025575 -0.000006947 -0.000023405 7 6 0.000145117 0.000196026 -0.000158376 8 6 0.000160472 -0.000315561 0.000026362 9 8 0.000126412 0.000241994 0.000264326 10 8 -0.000243722 -0.000538777 0.000036744 11 8 0.000264530 0.000377221 -0.000421371 12 8 0.000463199 -0.000387605 -0.000209666 13 6 -0.001097321 0.000151861 0.000095277 14 1 -0.000184577 -0.000033373 0.000057035 15 1 -0.000110689 0.000072484 -0.000028100 16 1 -0.000087979 0.000066736 0.000000029 17 6 -0.000073599 0.000278361 0.000266620 18 1 -0.000012739 0.000017659 0.000043682 19 1 -0.000037372 0.000044857 0.000009339 20 1 0.000012606 0.000012104 0.000041055 21 1 0.000050948 -0.000051005 0.000062422 22 1 -0.000000565 0.000023943 -0.000071892 ------------------------------------------------------------------- Cartesian Forces: Max 0.001097321 RMS 0.000235227 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt179 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 23 Maximum DWI gradient std dev = 0.020408778 at pt 36 Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17336 NET REACTION COORDINATE UP TO THIS POINT = 7.28264 # OF POINTS ALONG THE PATH = 179 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.682212 2.353570 0.312026 2 6 0 -1.049752 1.099307 -0.478079 3 6 0 0.484607 1.040715 -0.861108 4 6 0 0.623435 2.289677 0.007688 5 1 0 -1.711956 1.266387 -1.352295 6 1 0 0.659022 1.226483 -1.944609 7 6 0 1.258943 -0.188643 -0.468616 8 6 0 -1.544085 -0.057293 0.352887 9 8 0 0.962173 -1.349459 -0.623927 10 8 0 -1.458618 -0.235840 1.542458 11 8 0 2.468847 0.185638 0.065218 12 8 0 -2.161549 -0.947444 -0.493384 13 6 0 -2.407828 -2.280735 0.034461 14 1 0 -1.463371 -2.835293 -0.028688 15 1 0 -2.770389 -2.229529 1.066448 16 1 0 -3.162856 -2.680665 -0.648770 17 6 0 3.362131 -0.893975 0.458215 18 1 0 4.295045 -0.362831 0.673537 19 1 0 2.954266 -1.383934 1.348271 20 1 0 3.474201 -1.609372 -0.362913 21 1 0 -1.319894 2.983520 0.886184 22 1 0 1.509176 2.837322 0.230834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527262 0.000000 3 C 2.112179 1.582531 0.000000 4 C 1.342169 2.110096 1.527739 0.000000 5 H 2.238818 1.109362 2.262097 2.889763 0.000000 6 H 2.856858 2.255392 1.113061 2.223311 2.444170 7 C 3.292466 2.643668 1.504981 2.602461 3.424068 8 C 2.560616 1.507512 2.606722 3.213343 2.165169 9 O 4.158418 3.172628 2.448930 3.709042 3.811055 10 O 2.970154 2.456086 3.344076 3.615066 3.271156 11 O 3.832756 3.675664 2.350839 2.799256 4.544940 12 O 3.705916 2.329274 3.330186 4.299553 2.416797 13 C 4.952936 3.678553 4.494470 5.484336 3.871615 14 H 5.258384 3.981722 4.417124 5.533661 4.317118 15 H 5.092586 4.053061 5.000497 5.749977 4.380871 16 H 5.693878 4.333881 5.215146 6.282613 4.263716 17 C 5.188895 4.930977 3.709957 4.223632 5.804435 18 H 5.681779 5.659587 4.341026 4.578195 6.545411 19 H 5.316645 5.053138 4.106031 4.552511 6.007569 20 H 5.782406 5.274122 4.026019 4.844254 6.012079 21 H 1.064487 2.341890 3.175491 2.242700 2.848341 22 H 2.245615 3.173542 2.338776 1.065010 3.917886 6 7 8 9 10 6 H 0.000000 7 C 2.130972 0.000000 8 C 3.432237 2.923882 0.000000 9 O 2.910598 1.208176 2.984156 0.000000 10 O 4.333870 3.381092 1.205929 3.434181 0.000000 11 O 2.897970 1.374384 4.030558 2.258653 4.217210 12 O 3.845469 3.503735 1.374701 3.152189 2.268292 13 C 5.061904 4.251488 2.406479 3.557759 2.712315 14 H 4.967226 3.822210 2.805245 2.906075 3.037381 15 H 5.724627 4.770447 2.594533 4.190932 2.433542 16 H 5.617095 5.078871 3.241267 4.334580 3.699064 17 C 4.192458 2.404144 4.978161 2.671759 4.984811 18 H 4.754079 3.248502 5.855904 3.710106 5.820291 19 H 4.788056 2.757520 4.794364 2.803424 4.563921 20 H 4.297565 2.633821 5.301369 2.538892 5.463491 21 H 3.875135 4.306797 3.095353 5.124741 3.288498 22 H 2.837272 3.115817 4.209050 4.308012 4.469058 11 12 13 14 15 11 O 0.000000 12 O 4.799633 0.000000 13 C 5.464970 1.454970 0.000000 14 H 4.959554 2.065761 1.097052 0.000000 15 H 5.855347 2.108911 1.095021 1.809578 0.000000 16 H 6.359367 2.007689 1.093991 1.815671 1.816460 17 C 1.455323 5.605304 5.949378 5.224103 6.305669 18 H 2.001466 6.587190 7.001091 6.305992 7.318422 19 H 2.084565 5.454702 5.593067 4.849533 5.793629 20 H 2.101450 5.675989 5.933540 5.098452 6.436038 21 H 4.780867 4.250184 5.442556 5.892042 5.414084 22 H 2.824859 5.321951 6.447945 6.409521 6.684752 16 17 18 19 20 16 H 0.000000 17 C 6.855153 0.000000 18 H 7.920930 1.094900 0.000000 19 H 6.564211 1.094812 1.815380 0.000000 20 H 6.729035 1.094807 1.817106 1.802583 0.000000 21 H 6.151063 6.094217 6.539941 6.128346 6.755609 22 H 7.283527 4.172257 4.265915 4.599560 4.897647 21 22 21 H 0.000000 22 H 2.907661 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3041245 0.7717054 0.5694980 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.8414233240 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= -0.000596 0.000193 0.000237 Rot= 1.000000 0.000045 0.000013 0.000077 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206072311326 A.U. after 11 cycles NFock= 10 Conv=0.74D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.08D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.17D-03 Max=1.87D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.90D-04 Max=3.97D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.08D-05 Max=8.62D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.06D-05 Max=2.75D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.26D-06 Max=3.98D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.23D-07 Max=5.26D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 41 RMS=1.46D-07 Max=9.96D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.83D-08 Max=1.32D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.37D-09 Max=1.82D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000300071 -0.000223332 0.000290098 2 6 0.000137489 -0.000129309 0.000206233 3 6 0.000015127 0.000047883 -0.000227492 4 6 0.000098216 0.000081366 -0.000283835 5 1 -0.000001222 0.000004594 0.000036048 6 1 -0.000021282 -0.000006995 -0.000018515 7 6 0.000144436 0.000148644 -0.000139569 8 6 0.000126309 -0.000274676 0.000028240 9 8 0.000177658 0.000175243 0.000210746 10 8 -0.000183931 -0.000476726 0.000033145 11 8 0.000245631 0.000341882 -0.000377557 12 8 0.000311518 -0.000311577 -0.000153480 13 6 -0.001006626 0.000165579 0.000064653 14 1 -0.000170936 -0.000019986 0.000050024 15 1 -0.000101524 0.000065597 -0.000030772 16 1 -0.000075720 0.000061354 -0.000003509 17 6 -0.000017919 0.000295465 0.000238069 18 1 -0.000009456 0.000023166 0.000037998 19 1 -0.000027036 0.000043466 0.000008293 20 1 0.000017037 0.000015450 0.000038439 21 1 0.000042996 -0.000043810 0.000050306 22 1 -0.000000833 0.000016721 -0.000057563 ------------------------------------------------------------------- Cartesian Forces: Max 0.001006626 RMS 0.000205216 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt180 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 23 Maximum DWI gradient std dev = 0.022676224 at pt 36 Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17333 NET REACTION COORDINATE UP TO THIS POINT = 7.45597 # OF POINTS ALONG THE PATH = 180 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.678520 2.350251 0.316193 2 6 0 -1.047867 1.097224 -0.475182 3 6 0 0.484934 1.041148 -0.864285 4 6 0 0.625358 2.290547 0.003633 5 1 0 -1.712647 1.267139 -1.347122 6 1 0 0.655619 1.225341 -1.948469 7 6 0 1.261182 -0.186563 -0.470595 8 6 0 -1.542308 -0.061151 0.353275 9 8 0 0.964452 -1.347871 -0.621770 10 8 0 -1.460419 -0.241081 1.542922 11 8 0 2.471521 0.189561 0.061089 12 8 0 -2.158619 -0.949832 -0.495287 13 6 0 -2.423211 -2.278420 0.035459 14 1 0 -1.485163 -2.844300 -0.020158 15 1 0 -2.791051 -2.219600 1.065208 16 1 0 -3.178959 -2.671782 -0.650820 17 6 0 3.362326 -0.889341 0.461668 18 1 0 4.294397 -0.358063 0.680173 19 1 0 2.949842 -1.376776 1.351006 20 1 0 3.478037 -1.606982 -0.356983 21 1 0 -1.314320 2.977241 0.895664 22 1 0 1.510831 2.840696 0.221584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527340 0.000000 3 C 2.112086 1.582410 0.000000 4 C 1.342147 2.110205 1.527743 0.000000 5 H 2.238117 1.109542 2.261319 2.887589 0.000000 6 H 2.859029 2.255848 1.112886 2.224023 2.443777 7 C 3.288907 2.641938 1.504934 2.601007 3.424208 8 C 2.561712 1.507530 2.609066 3.217376 2.164421 9 O 4.153942 3.170079 2.448706 3.707316 3.811990 10 O 2.971739 2.456420 3.350097 3.623399 3.269663 11 O 3.828370 3.673898 2.351180 2.797455 4.544391 12 O 3.706716 2.329080 3.329945 4.301105 2.416500 13 C 4.954529 3.680666 4.504040 5.492745 3.871359 14 H 5.267558 3.991727 4.437402 5.551713 4.326258 15 H 5.089926 4.051273 5.008742 5.756754 4.374888 16 H 5.692814 4.333337 5.220682 6.286958 4.260282 17 C 5.181173 4.926857 3.710030 4.220482 5.803229 18 H 5.674271 5.656190 4.342252 4.575444 6.544905 19 H 5.303450 5.043542 4.102395 4.546196 6.000748 20 H 5.778394 5.273567 4.028476 4.843403 6.015326 21 H 1.064492 2.341939 3.175404 2.242682 2.848368 22 H 2.245605 3.173659 2.338793 1.065002 3.915064 6 7 8 9 10 6 H 0.000000 7 C 2.131734 0.000000 8 C 3.432778 2.924730 0.000000 9 O 2.911516 1.208113 2.981645 0.000000 10 O 4.337951 3.385902 1.205960 3.433784 0.000000 11 O 2.899769 1.374438 4.032252 2.258595 4.223912 12 O 3.842271 3.504030 1.374646 3.150874 2.268062 13 C 5.068678 4.266932 2.406923 3.574092 2.711118 14 H 4.986312 3.848229 2.808671 2.932891 3.036541 15 H 5.729694 4.786703 2.593281 4.208279 2.431733 16 H 5.619203 5.091527 3.240714 4.349878 3.697863 17 C 4.196058 2.403709 4.975247 2.670934 4.984799 18 H 4.760003 3.248703 5.853387 3.709893 5.820303 19 H 4.787589 2.754344 4.785995 2.799010 4.558184 20 H 4.303594 2.635327 5.300748 2.540741 5.464767 21 H 3.878003 4.302270 3.094833 5.118789 3.286013 22 H 2.837233 3.115402 4.214228 4.307420 4.480135 11 12 13 14 15 11 O 0.000000 12 O 4.800622 0.000000 13 C 5.481787 1.454939 0.000000 14 H 4.986609 2.065986 1.096926 0.000000 15 H 5.874264 2.108892 1.095057 1.809313 0.000000 16 H 6.373541 2.007584 1.094014 1.815611 1.816506 17 C 1.455344 5.603593 5.965202 5.249016 6.324389 18 H 2.001508 6.585842 7.016387 6.330494 7.336017 19 H 2.084727 5.448620 5.604760 4.868572 5.809466 20 H 2.101292 5.676519 5.952275 5.126184 6.457507 21 H 4.774962 4.250822 5.439813 5.895613 5.405241 22 H 2.824393 5.324178 6.458845 6.430676 6.695109 16 17 18 19 20 16 H 0.000000 17 C 6.870454 0.000000 18 H 7.935735 1.094877 0.000000 19 H 6.576212 1.094832 1.815384 0.000000 20 H 6.748017 1.094801 1.817123 1.802557 0.000000 21 H 6.146540 6.083570 6.529043 6.111291 6.749142 22 H 7.289899 4.171192 4.265044 4.597109 4.897600 21 22 21 H 0.000000 22 H 2.907663 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3066575 0.7695009 0.5689597 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.7695295645 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= -0.000586 0.000221 0.000226 Rot= 1.000000 0.000045 0.000019 0.000073 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206157812603 A.U. after 11 cycles NFock= 10 Conv=0.67D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.07D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.17D-03 Max=1.86D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.89D-04 Max=3.98D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.08D-05 Max=8.67D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.05D-05 Max=2.74D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.25D-06 Max=3.97D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.22D-07 Max=5.27D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 41 RMS=1.46D-07 Max=9.99D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.83D-08 Max=1.30D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.37D-09 Max=1.82D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000248596 -0.000203034 0.000233586 2 6 0.000117863 -0.000127321 0.000167155 3 6 0.000016080 0.000016395 -0.000182134 4 6 0.000080007 0.000041391 -0.000222635 5 1 -0.000000100 0.000001696 0.000029245 6 1 -0.000017178 -0.000007098 -0.000014418 7 6 0.000142787 0.000109237 -0.000118493 8 6 0.000095897 -0.000238735 0.000026300 9 8 0.000217036 0.000120119 0.000165738 10 8 -0.000128358 -0.000423246 0.000026363 11 8 0.000224961 0.000308930 -0.000325775 12 8 0.000173395 -0.000241802 -0.000107572 13 6 -0.000920674 0.000173310 0.000042193 14 1 -0.000156682 -0.000009084 0.000043480 15 1 -0.000092535 0.000059009 -0.000032158 16 1 -0.000065141 0.000055453 -0.000005675 17 6 0.000032366 0.000304575 0.000206003 18 1 -0.000006053 0.000027272 0.000031805 19 1 -0.000017297 0.000040991 0.000007497 20 1 0.000020310 0.000018290 0.000034938 21 1 0.000035552 -0.000037422 0.000039967 22 1 -0.000000832 0.000011072 -0.000045411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000920674 RMS 0.000179821 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt181 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 23 Maximum DWI gradient std dev = 0.024640234 at pt 36 Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17331 NET REACTION COORDINATE UP TO THIS POINT = 7.62928 # OF POINTS ALONG THE PATH = 181 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.675100 2.346845 0.319961 2 6 0 -1.046041 1.094924 -0.472555 3 6 0 0.485314 1.041160 -0.867137 4 6 0 0.627137 2.290931 0.000044 5 1 0 -1.713108 1.267406 -1.342462 6 1 0 0.652565 1.224008 -1.951926 7 6 0 1.263668 -0.184852 -0.472459 8 6 0 -1.540788 -0.064924 0.353674 9 8 0 0.967478 -1.346710 -0.619860 10 8 0 -1.461758 -0.246364 1.543305 11 8 0 2.474276 0.193576 0.057135 12 8 0 -2.156998 -0.951717 -0.496877 13 6 0 -2.439138 -2.275687 0.036236 14 1 0 -1.507325 -2.852242 -0.011680 15 1 0 -2.812531 -2.209643 1.063574 16 1 0 -3.195044 -2.662780 -0.653467 17 6 0 3.363359 -0.884006 0.465012 18 1 0 4.294303 -0.351980 0.686398 19 1 0 2.946854 -1.369144 1.353753 20 1 0 3.482923 -1.603837 -0.351147 21 1 0 -1.309192 2.971155 0.904182 22 1 0 1.512339 2.843308 0.213379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527411 0.000000 3 C 2.112007 1.582287 0.000000 4 C 1.342123 2.110286 1.527758 0.000000 5 H 2.237477 1.109715 2.260571 2.885598 0.000000 6 H 2.860932 2.256206 1.112733 2.224671 2.443306 7 C 3.285762 2.640564 1.504895 2.599602 3.424493 8 C 2.562651 1.507540 2.611300 3.221025 2.163717 9 O 4.150141 3.168206 2.448581 3.705744 3.813305 10 O 2.973237 2.456740 3.355449 3.630841 3.268383 11 O 3.824161 3.672278 2.351307 2.795367 4.543805 12 O 3.707257 2.328853 3.330234 4.302685 2.415896 13 C 4.955818 3.682474 4.513311 5.500669 3.870586 14 H 5.275707 4.000664 4.456567 5.568509 4.334146 15 H 5.087550 4.049735 5.017086 5.763470 4.368937 16 H 5.691575 4.332585 5.225884 6.290899 4.256432 17 C 5.173837 4.923211 3.709991 4.217029 5.802246 18 H 5.666824 5.652962 4.343122 4.572107 6.544286 19 H 5.291110 5.034902 4.098914 4.539797 5.994682 20 H 5.774723 5.273478 4.030870 4.842320 6.018761 21 H 1.064495 2.341985 3.175328 2.242664 2.848389 22 H 2.245600 3.173745 2.338810 1.064995 3.912495 6 7 8 9 10 6 H 0.000000 7 C 2.132406 0.000000 8 C 3.433356 2.926064 0.000000 9 O 2.912415 1.208044 2.980292 0.000000 10 O 4.341544 3.390433 1.205981 3.433836 0.000000 11 O 2.901163 1.374499 4.034290 2.258593 4.230202 12 O 3.839868 3.505657 1.374611 3.151744 2.267868 13 C 5.075361 4.282655 2.407338 3.591447 2.710107 14 H 5.004548 3.873718 2.811360 2.959926 3.034906 15 H 5.734989 4.803600 2.592511 4.226946 2.430884 16 H 5.621141 5.104215 3.240333 4.365749 3.697182 17 C 4.199252 2.403409 4.973324 2.670448 4.985084 18 H 4.765160 3.248943 5.851614 3.709928 5.820454 19 H 4.787036 2.751493 4.779129 2.795279 4.553287 20 H 4.309307 2.636917 5.301198 2.542791 5.466402 21 H 3.880512 4.298270 3.094264 5.113696 3.283928 22 H 2.837233 3.114797 4.218895 4.306670 4.489992 11 12 13 14 15 11 O 0.000000 12 O 4.802845 0.000000 13 C 5.499030 1.454892 0.000000 14 H 5.013471 2.066274 1.096807 0.000000 15 H 5.893956 2.108818 1.095084 1.809051 0.000000 16 H 6.387873 2.007436 1.094041 1.815539 1.816557 17 C 1.455341 5.603941 5.982441 5.274918 6.344857 18 H 2.001525 6.586281 7.032964 6.355904 7.355288 19 H 2.084861 5.445032 5.618414 4.889141 5.827620 20 H 2.101133 5.679366 5.972625 5.155223 6.480832 21 H 4.769388 4.250960 5.436861 5.898306 5.396861 22 H 2.823262 5.326416 6.469131 6.450450 6.705195 16 17 18 19 20 16 H 0.000000 17 C 6.886777 0.000000 18 H 7.951437 1.094860 0.000000 19 H 6.589790 1.094850 1.815380 0.000000 20 H 6.768161 1.094791 1.817136 1.802536 0.000000 21 H 6.141981 6.073539 6.518421 6.095427 6.743202 22 H 7.295744 4.169228 4.262972 4.593804 4.896835 21 22 21 H 0.000000 22 H 2.907678 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3095062 0.7670397 0.5683198 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.6863002928 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= -0.000567 0.000246 0.000210 Rot= 1.000000 0.000045 0.000022 0.000068 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206233376216 A.U. after 11 cycles NFock= 10 Conv=0.61D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.07D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.17D-03 Max=1.85D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.88D-04 Max=3.99D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.09D-05 Max=8.72D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.05D-05 Max=2.74D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.24D-06 Max=3.96D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.21D-07 Max=5.27D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 41 RMS=1.46D-07 Max=1.00D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.83D-08 Max=1.28D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.37D-09 Max=1.81D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000201682 -0.000183751 0.000184369 2 6 0.000100720 -0.000124469 0.000132105 3 6 0.000018357 -0.000008388 -0.000142946 4 6 0.000064889 0.000011156 -0.000172584 5 1 0.000000818 -0.000000619 0.000022993 6 1 -0.000013386 -0.000007197 -0.000011068 7 6 0.000140024 0.000077570 -0.000096289 8 6 0.000070122 -0.000207881 0.000021651 9 8 0.000245442 0.000076134 0.000129597 10 8 -0.000077069 -0.000378912 0.000017117 11 8 0.000203607 0.000278906 -0.000270563 12 8 0.000054348 -0.000179197 -0.000071841 13 6 -0.000841252 0.000176302 0.000027155 14 1 -0.000142245 -0.000000855 0.000037588 15 1 -0.000084016 0.000052876 -0.000032280 16 1 -0.000056443 0.000049460 -0.000006699 17 6 0.000075330 0.000305738 0.000172514 18 1 -0.000002736 0.000029876 0.000025519 19 1 -0.000008600 0.000037705 0.000006988 20 1 0.000022452 0.000020375 0.000030716 21 1 0.000028630 -0.000031691 0.000031266 22 1 -0.000000675 0.000006862 -0.000035309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000841252 RMS 0.000159159 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt182 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 37 Maximum DWI gradient std dev = 0.025984132 at pt 95 Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17329 NET REACTION COORDINATE UP TO THIS POINT = 7.80257 # OF POINTS ALONG THE PATH = 182 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.672022 2.343397 0.323263 2 6 0 -1.044289 1.092428 -0.470257 3 6 0 0.485769 1.040768 -0.869623 4 6 0 0.628739 2.290871 -0.003066 5 1 0 -1.713308 1.267174 -1.338421 6 1 0 0.649950 1.222479 -1.954940 7 6 0 1.266381 -0.183502 -0.474119 8 6 0 -1.539533 -0.068588 0.354033 9 8 0 0.971216 -1.345961 -0.618184 10 8 0 -1.462539 -0.251698 1.543553 11 8 0 2.477067 0.197640 0.053522 12 8 0 -2.156777 -0.953059 -0.498163 13 6 0 -2.455467 -2.272568 0.036838 14 1 0 -1.529630 -2.859039 -0.003348 15 1 0 -2.834558 -2.199728 1.061646 16 1 0 -3.211032 -2.653802 -0.656538 17 6 0 3.365266 -0.878072 0.468123 18 1 0 4.294850 -0.344717 0.691957 19 1 0 2.945498 -1.361234 1.356424 20 1 0 3.488731 -1.599948 -0.345630 21 1 0 -1.304632 2.965324 0.911620 22 1 0 1.513661 2.845214 0.206264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527475 0.000000 3 C 2.111942 1.582163 0.000000 4 C 1.342099 2.110345 1.527782 0.000000 5 H 2.236901 1.109879 2.259861 2.883802 0.000000 6 H 2.862564 2.256466 1.112604 2.225247 2.442761 7 C 3.283054 2.639547 1.504864 2.598269 3.424913 8 C 2.563434 1.507541 2.613399 3.224279 2.163067 9 O 4.147037 3.166999 2.448542 3.704350 3.814956 10 O 2.974650 2.457039 3.360029 3.637325 3.267359 11 O 3.820183 3.670823 2.351240 2.793052 4.543199 12 O 3.707541 2.328611 3.331123 4.304336 2.414981 13 C 4.956798 3.683988 4.522249 5.508076 3.869355 14 H 5.282755 4.008448 4.474457 5.583917 4.340713 15 H 5.085445 4.048467 5.025454 5.770054 4.363133 16 H 5.690218 4.331711 5.230831 6.294495 4.252316 17 C 5.167063 4.920123 3.709854 4.213408 5.801517 18 H 5.659656 5.650003 4.343638 4.568342 6.543592 19 H 5.279978 5.027487 4.095750 4.533592 5.989591 20 H 5.771417 5.273774 4.033079 4.841010 6.022228 21 H 1.064496 2.342029 3.175260 2.242645 2.848406 22 H 2.245600 3.173806 2.338828 1.064989 3.910191 6 7 8 9 10 6 H 0.000000 7 C 2.132979 0.000000 8 C 3.433955 2.927832 0.000000 9 O 2.913248 1.207969 2.980059 0.000000 10 O 4.344567 3.394504 1.205992 3.434193 0.000000 11 O 2.902167 1.374567 4.036616 2.258646 4.235870 12 O 3.838343 3.508677 1.374598 3.154856 2.267704 13 C 5.081943 4.298538 2.407712 3.609682 2.709246 14 H 5.021759 3.898436 2.813261 2.986914 3.032431 15 H 5.740478 4.820938 2.592212 4.246723 2.430945 16 H 5.623040 5.116922 3.240138 4.382136 3.696990 17 C 4.201962 2.403240 4.972458 2.670292 4.985639 18 H 4.769429 3.249207 5.850681 3.710189 5.820772 19 H 4.786464 2.749067 4.774016 2.792329 4.549382 20 H 4.314470 2.638497 5.302644 2.544932 5.468260 21 H 3.882662 4.294820 3.093655 5.109497 3.282301 22 H 2.837264 3.114031 4.223041 4.305800 4.498552 11 12 13 14 15 11 O 0.000000 12 O 4.806348 0.000000 13 C 5.516530 1.454836 0.000000 14 H 5.039855 2.066619 1.096694 0.000000 15 H 5.914140 2.108690 1.095101 1.808795 0.000000 16 H 6.402295 2.007253 1.094070 1.815459 1.816610 17 C 1.455317 5.606452 6.000963 5.301559 6.366857 18 H 2.001520 6.588624 7.050714 6.381993 7.376055 19 H 2.084962 5.444200 5.634027 4.911127 5.847993 20 H 2.100978 5.684496 5.994346 5.185211 6.505701 21 H 4.764205 4.250572 5.433707 5.900084 5.388965 22 H 2.821548 5.328716 6.478763 6.468699 6.714918 16 17 18 19 20 16 H 0.000000 17 C 6.904041 0.000000 18 H 7.967971 1.094849 0.000000 19 H 6.604968 1.094865 1.815371 0.000000 20 H 6.789263 1.094780 1.817146 1.802518 0.000000 21 H 6.137431 6.064349 6.508365 6.081164 6.737856 22 H 7.301118 4.166518 4.259879 4.589905 4.895401 21 22 21 H 0.000000 22 H 2.907701 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3126425 0.7643517 0.5675783 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.5923637519 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= -0.000540 0.000268 0.000188 Rot= 1.000000 0.000045 0.000024 0.000063 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206300756405 A.U. after 11 cycles NFock= 10 Conv=0.47D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.07D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.17D-03 Max=1.84D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.88D-04 Max=4.00D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.09D-05 Max=8.76D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.04D-05 Max=2.74D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.23D-06 Max=3.94D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.20D-07 Max=5.27D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.46D-07 Max=1.00D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.83D-08 Max=1.26D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.37D-09 Max=1.81D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000159385 -0.000165427 0.000142154 2 6 0.000085893 -0.000120921 0.000101451 3 6 0.000021321 -0.000026699 -0.000109770 4 6 0.000052014 -0.000010191 -0.000132521 5 1 0.000001512 -0.000002452 0.000017415 6 1 -0.000009986 -0.000007215 -0.000008400 7 6 0.000136231 0.000053177 -0.000074324 8 6 0.000049557 -0.000182222 0.000015494 9 8 0.000263562 0.000042807 0.000102036 10 8 -0.000030423 -0.000343247 0.000006133 11 8 0.000182867 0.000251934 -0.000216308 12 8 -0.000042379 -0.000124740 -0.000045106 13 6 -0.000769623 0.000175731 0.000018229 14 1 -0.000128155 0.000004792 0.000032446 15 1 -0.000076213 0.000047307 -0.000031245 16 1 -0.000049645 0.000043767 -0.000006882 17 6 0.000109692 0.000299714 0.000139927 18 1 0.000000277 0.000031031 0.000019565 19 1 -0.000001245 0.000033983 0.000006674 20 1 0.000023568 0.000021553 0.000026053 21 1 0.000022288 -0.000026598 0.000024057 22 1 -0.000000500 0.000003917 -0.000027078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000769623 RMS 0.000142939 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt183 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 39 Maximum DWI gradient std dev = 0.026466736 at pt 71 Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17329 NET REACTION COORDINATE UP TO THIS POINT = 7.97586 # OF POINTS ALONG THE PATH = 183 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.669356 2.339963 0.326048 2 6 0 -1.042624 1.089768 -0.468331 3 6 0 0.486316 1.040022 -0.871716 4 6 0 0.630125 2.290441 -0.005703 5 1 0 -1.713231 1.266444 -1.335075 6 1 0 0.647839 1.220774 -1.957484 7 6 0 1.269288 -0.182481 -0.475501 8 6 0 -1.538526 -0.072130 0.354307 9 8 0 0.975580 -1.345580 -0.616707 10 8 0 -1.462684 -0.257086 1.543618 11 8 0 2.479856 0.201702 0.050383 12 8 0 -2.157943 -0.953857 -0.499169 13 6 0 -2.472037 -2.269109 0.037321 14 1 0 -1.551860 -2.864693 0.004745 15 1 0 -2.856818 -2.189912 1.059543 16 1 0 -3.226862 -2.644957 -0.659837 17 6 0 3.368012 -0.871691 0.470899 18 1 0 4.296073 -0.336513 0.696659 19 1 0 2.945834 -1.353260 1.358939 20 1 0 3.495264 -1.595396 -0.340626 21 1 0 -1.300752 2.959808 0.917893 22 1 0 1.514749 2.846516 0.200245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527532 0.000000 3 C 2.111886 1.582040 0.000000 4 C 1.342074 2.110386 1.527812 0.000000 5 H 2.236391 1.110033 2.259198 2.882207 0.000000 6 H 2.863932 2.256635 1.112498 2.225747 2.442157 7 C 3.280784 2.638864 1.504840 2.597034 3.425444 8 C 2.564068 1.507533 2.615339 3.227134 2.162479 9 O 4.144614 3.166398 2.448572 3.703149 3.816861 10 O 2.975988 2.457316 3.363767 3.642820 3.266618 11 O 3.816502 3.669549 2.351011 2.790606 4.542593 12 O 3.707576 2.328366 3.332634 4.306077 2.413762 13 C 4.957476 3.685235 4.530844 5.514958 3.867738 14 H 5.288713 4.015081 4.491007 5.597908 4.345970 15 H 5.083578 4.047468 5.033763 5.776425 4.357566 16 H 5.688781 4.330790 5.235613 6.297809 4.248068 17 C 5.161012 4.917639 3.709640 4.209780 5.801051 18 H 5.652996 5.647403 4.343834 4.564359 6.542870 19 H 5.270329 5.021464 4.093025 4.527838 5.985604 20 H 5.768498 5.274357 4.035004 4.839517 6.025569 21 H 1.064495 2.342071 3.175200 2.242626 2.848418 22 H 2.245605 3.173849 2.338846 1.064986 3.908157 6 7 8 9 10 6 H 0.000000 7 C 2.133447 0.000000 8 C 3.434555 2.929945 0.000000 9 O 2.913978 1.207892 2.980817 0.000000 10 O 4.346963 3.397952 1.205994 3.434669 0.000000 11 O 2.902813 1.374637 4.039152 2.258747 4.240738 12 O 3.837722 3.513046 1.374606 3.160099 2.267566 13 C 5.088434 4.314454 2.408037 3.628598 2.708498 14 H 5.037862 3.922215 2.814388 3.013612 3.029141 15 H 5.746116 4.838480 2.592345 4.267315 2.431821 16 H 5.625039 5.129632 3.240125 4.398949 3.697225 17 C 4.204140 2.403191 4.972625 2.670429 4.986390 18 H 4.772759 3.249479 5.850610 3.710636 5.821247 19 H 4.785927 2.747127 4.770751 2.790187 4.546508 20 H 4.318897 2.639979 5.304933 2.547045 5.470164 21 H 3.884461 4.291927 3.093026 5.106177 3.281182 22 H 2.837317 3.113151 4.226667 4.304856 4.505785 11 12 13 14 15 11 O 0.000000 12 O 4.811082 0.000000 13 C 5.534106 1.454773 0.000000 14 H 5.065530 2.067017 1.096589 0.000000 15 H 5.934502 2.108517 1.095110 1.808547 0.000000 16 H 6.416737 2.007043 1.094098 1.815375 1.816664 17 C 1.455275 5.611057 6.020543 5.328648 6.390047 18 H 2.001497 6.592832 7.069439 6.408491 7.398014 19 H 2.085033 5.446158 5.651441 4.934321 5.870298 20 H 2.100834 5.691701 6.017094 5.215732 6.531682 21 H 4.759488 4.249660 5.430367 5.900991 5.381544 22 H 2.819385 5.331105 6.487729 6.485385 6.724180 16 17 18 19 20 16 H 0.000000 17 C 6.922094 0.000000 18 H 7.985207 1.094843 0.000000 19 H 6.621640 1.094878 1.815360 0.000000 20 H 6.811054 1.094767 1.817152 1.802505 0.000000 21 H 6.132904 6.056199 6.499163 6.068820 6.733166 22 H 7.306086 4.163280 4.256038 4.585706 4.893420 21 22 21 H 0.000000 22 H 2.907732 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3160176 0.7614857 0.5667431 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.4892973111 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= -0.000510 0.000285 0.000163 Rot= 1.000000 0.000044 0.000024 0.000058 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206361550220 A.U. after 10 cycles NFock= 9 Conv=0.96D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.08D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.17D-03 Max=1.83D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.87D-04 Max=4.01D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.09D-05 Max=8.79D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.04D-05 Max=2.73D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.22D-06 Max=3.92D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.20D-07 Max=5.27D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.46D-07 Max=1.00D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.83D-08 Max=1.24D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.37D-09 Max=1.81D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000121934 -0.000148344 0.000106582 2 6 0.000073355 -0.000116961 0.000075244 3 6 0.000024514 -0.000039024 -0.000082335 4 6 0.000040614 -0.000023894 -0.000100972 5 1 0.000002018 -0.000003905 0.000012606 6 1 -0.000007021 -0.000007089 -0.000006316 7 6 0.000131610 0.000035288 -0.000053895 8 6 0.000034225 -0.000161609 0.000008885 9 8 0.000272393 0.000019277 0.000082192 10 8 0.000011141 -0.000315094 -0.000005886 11 8 0.000164013 0.000227827 -0.000166612 12 8 -0.000116246 -0.000079166 -0.000025565 13 6 -0.000706222 0.000172743 0.000013859 14 1 -0.000114964 0.000008250 0.000028062 15 1 -0.000069244 0.000042367 -0.000029275 16 1 -0.000044545 0.000038672 -0.000006513 17 6 0.000134984 0.000287854 0.000110282 18 1 0.000002798 0.000030938 0.000014293 19 1 0.000004638 0.000030223 0.000006378 20 1 0.000023812 0.000021829 0.000021319 21 1 0.000016628 -0.000022197 0.000018156 22 1 -0.000000434 0.000002016 -0.000020490 ------------------------------------------------------------------- Cartesian Forces: Max 0.000706222 RMS 0.000130467 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt184 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 13 Maximum DWI gradient std dev = 0.026050608 at pt 71 Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17330 NET REACTION COORDINATE UP TO THIS POINT = 8.14916 # OF POINTS ALONG THE PATH = 184 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.667153 2.336594 0.328294 2 6 0 -1.041051 1.086977 -0.466798 3 6 0 0.486964 1.038993 -0.873417 4 6 0 0.631263 2.289733 -0.007892 5 1 0 -1.712878 1.265232 -1.332457 6 1 0 0.646268 1.218941 -1.959562 7 6 0 1.272345 -0.181733 -0.476562 8 6 0 -1.537719 -0.075549 0.354459 9 8 0 0.980444 -1.345494 -0.615383 10 8 0 -1.462145 -0.262534 1.543466 11 8 0 2.482617 0.205715 0.047787 12 8 0 -2.160378 -0.954147 -0.499929 13 6 0 -2.488696 -2.265367 0.037742 14 1 0 -1.573850 -2.869284 0.012527 15 1 0 -2.879012 -2.180231 1.057387 16 1 0 -3.242511 -2.636305 -0.663173 17 6 0 3.371496 -0.865042 0.473282 18 1 0 4.297948 -0.327667 0.700419 19 1 0 2.947767 -1.345414 1.361245 20 1 0 3.502294 -1.590317 -0.336257 21 1 0 -1.297637 2.954643 0.922978 22 1 0 1.515556 2.847348 0.195285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527584 0.000000 3 C 2.111839 1.581920 0.000000 4 C 1.342051 2.110414 1.527843 0.000000 5 H 2.235946 1.110177 2.258585 2.880811 0.000000 6 H 2.865050 2.256724 1.112417 2.226171 2.441511 7 C 3.278936 2.638469 1.504822 2.595916 3.426050 8 C 2.564567 1.507518 2.617102 3.229603 2.161958 9 O 4.142810 3.166297 2.448649 3.702141 3.818910 10 O 2.977267 2.457572 3.366648 3.647345 3.266170 11 O 3.813185 3.668468 2.350660 2.788143 4.542008 12 O 3.707378 2.328128 3.334744 4.307913 2.412260 13 C 4.957871 3.686251 4.539114 5.521336 3.865807 14 H 5.293673 4.020651 4.506271 5.610561 4.350004 15 H 5.081890 4.046714 5.041944 5.782510 4.352291 16 H 5.687284 4.329875 5.240324 6.300901 4.243784 17 C 5.155791 4.915760 3.709376 4.206305 5.800829 18 H 5.647034 5.645221 4.343768 4.560380 6.542166 19 H 5.262302 5.016865 4.090802 4.522723 5.982735 20 H 5.765982 5.275123 4.036586 4.837916 6.028648 21 H 1.064492 2.342112 3.175146 2.242606 2.848425 22 H 2.245613 3.173877 2.338862 1.064984 3.906389 6 7 8 9 10 6 H 0.000000 7 C 2.133811 0.000000 8 C 3.435142 2.932291 0.000000 9 O 2.914588 1.207815 2.982365 0.000000 10 O 4.348722 3.400658 1.205990 3.435065 0.000000 11 O 2.903146 1.374707 4.041814 2.258887 4.244698 12 O 3.837982 3.518629 1.374633 3.167214 2.267448 13 C 5.094863 4.330296 2.408312 3.647969 2.707832 14 H 5.052885 3.944992 2.814814 3.039840 3.025128 15 H 5.751865 4.856002 2.592848 4.288397 2.433382 16 H 5.627268 5.142340 3.240272 4.416087 3.697803 17 C 4.205780 2.403237 4.973711 2.670796 4.987223 18 H 4.775171 3.249747 5.851346 3.711217 5.821824 19 H 4.785455 2.745675 4.769251 2.788802 4.544574 20 H 4.322492 2.641300 5.307856 2.549034 5.471930 21 H 3.885932 4.289566 3.092397 5.103664 3.280593 22 H 2.837382 3.112213 4.229794 4.303888 4.511725 11 12 13 14 15 11 O 0.000000 12 O 4.816916 0.000000 13 C 5.551604 1.454710 0.000000 14 H 5.090363 2.067457 1.096493 0.000000 15 H 5.954754 2.108305 1.095112 1.808307 0.000000 16 H 6.431146 2.006817 1.094127 1.815291 1.816718 17 C 1.455222 5.617535 6.040899 5.355906 6.414027 18 H 2.001462 6.598733 7.088890 6.435139 7.420793 19 H 2.085075 5.450706 5.670371 4.958451 5.894115 20 H 2.100705 5.700645 6.040491 5.246393 6.558300 21 H 4.755301 4.248249 5.426856 5.901130 5.374546 22 H 2.816947 5.333589 6.496053 6.500594 6.732904 16 17 18 19 20 16 H 0.000000 17 C 6.940748 0.000000 18 H 8.002981 1.094840 0.000000 19 H 6.639594 1.094889 1.815348 0.000000 20 H 6.833254 1.094754 1.817154 1.802496 0.000000 21 H 6.128385 6.049216 6.491044 6.058550 6.729166 22 H 7.310718 4.159764 4.251775 4.581479 4.891068 21 22 21 H 0.000000 22 H 2.907766 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3195730 0.7585000 0.5658286 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.3793109756 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= -0.000479 0.000295 0.000136 Rot= 1.000000 0.000044 0.000023 0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206417086880 A.U. after 10 cycles NFock= 9 Conv=0.75D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.08D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.17D-03 Max=1.83D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.87D-04 Max=4.03D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.09D-05 Max=8.83D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.03D-05 Max=2.73D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.21D-06 Max=3.90D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.19D-07 Max=5.26D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.46D-07 Max=1.00D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.83D-08 Max=1.21D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.37D-09 Max=1.80D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000089519 -0.000132832 0.000077134 2 6 0.000063018 -0.000112849 0.000053267 3 6 0.000027575 -0.000046120 -0.000060168 4 6 0.000030159 -0.000031497 -0.000076328 5 1 0.000002394 -0.000005070 0.000008608 6 1 -0.000004507 -0.000006793 -0.000004700 7 6 0.000126450 0.000022877 -0.000035917 8 6 0.000023635 -0.000145527 0.000002639 9 8 0.000273361 0.000004135 0.000068780 10 8 0.000047305 -0.000292964 -0.000018362 11 8 0.000147918 0.000206242 -0.000123801 12 8 -0.000169168 -0.000042609 -0.000011326 13 6 -0.000650602 0.000168304 0.000012562 14 1 -0.000103101 0.000010095 0.000024378 15 1 -0.000063095 0.000038097 -0.000026677 16 1 -0.000040805 0.000034334 -0.000005828 17 6 0.000151602 0.000271818 0.000084913 18 1 0.000004723 0.000029898 0.000009908 19 1 0.000009073 0.000026726 0.000005941 20 1 0.000023370 0.000021357 0.000016896 21 1 0.000011731 -0.000018527 0.000013359 22 1 -0.000000556 0.000000905 -0.000015277 ------------------------------------------------------------------- Cartesian Forces: Max 0.000650602 RMS 0.000120826 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt185 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 15 Maximum DWI gradient std dev = 0.024942175 at pt 71 Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17333 NET REACTION COORDINATE UP TO THIS POINT = 8.32249 # OF POINTS ALONG THE PATH = 185 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.665437 2.333326 0.330014 2 6 0 -1.039567 1.084089 -0.465657 3 6 0 0.487719 1.037766 -0.874746 4 6 0 0.632130 2.288842 -0.009670 5 1 0 -1.712268 1.263563 -1.330556 6 1 0 0.645242 1.217046 -1.961200 7 6 0 1.275511 -0.181191 -0.477289 8 6 0 -1.537054 -0.078860 0.354468 9 8 0 0.985670 -1.345620 -0.614156 10 8 0 -1.460909 -0.268049 1.543079 11 8 0 2.485344 0.209641 0.045738 12 8 0 -2.163901 -0.953994 -0.500481 13 6 0 -2.505326 -2.261397 0.038152 14 1 0 -1.595505 -2.872952 0.019951 15 1 0 -2.900903 -2.170698 1.055284 16 1 0 -3.257992 -2.627858 -0.666386 17 6 0 3.375581 -0.858293 0.475264 18 1 0 4.300403 -0.318477 0.703256 19 1 0 2.951081 -1.337840 1.363317 20 1 0 3.509601 -1.584874 -0.332560 21 1 0 -1.295326 2.949831 0.926919 22 1 0 1.516042 2.847855 0.191307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527631 0.000000 3 C 2.111798 1.581804 0.000000 4 C 1.342030 2.110432 1.527875 0.000000 5 H 2.235562 1.110309 2.258028 2.879607 0.000000 6 H 2.865941 2.256747 1.112356 2.226519 2.440846 7 C 3.277471 2.638306 1.504808 2.594932 3.426690 8 C 2.564947 1.507497 2.618688 3.231712 2.161505 9 O 4.141528 3.166563 2.448754 3.701312 3.820986 10 O 2.978498 2.457809 3.368707 3.650963 3.266006 11 O 3.810285 3.667585 2.350231 2.785776 4.541462 12 O 3.706964 2.327900 3.337404 4.309833 2.410509 13 C 4.958008 3.687078 4.547107 5.527258 3.863631 14 H 5.297782 4.025302 4.520401 5.622041 4.352960 15 H 5.080310 4.046167 5.049952 5.788258 4.347325 16 H 5.685727 4.329001 5.245051 6.303828 4.239521 17 C 5.151442 4.914439 3.709085 4.203111 5.800816 18 H 5.641891 5.643476 4.343506 4.556600 6.541517 19 H 5.255889 5.013597 4.089081 4.518345 5.980892 20 H 5.763873 5.275984 4.037818 4.836297 6.031376 21 H 1.064488 2.342152 3.175096 2.242585 2.848426 22 H 2.245625 3.173895 2.338876 1.064983 3.904873 6 7 8 9 10 6 H 0.000000 7 C 2.134081 0.000000 8 C 3.435710 2.934759 0.000000 9 O 2.915078 1.207740 2.984467 0.000000 10 O 4.349868 3.402562 1.205980 3.435196 0.000000 11 O 2.903212 1.374773 4.044530 2.259053 4.247720 12 O 3.839062 3.525240 1.374676 3.175860 2.267346 13 C 5.101280 4.345994 2.408541 3.667588 2.707222 14 H 5.066951 3.966807 2.814652 3.065501 3.020523 15 H 5.757702 4.873330 2.593648 4.309666 2.435488 16 H 5.629837 5.155054 3.240549 4.433455 3.698641 17 C 4.206916 2.403355 4.975548 2.671329 4.988011 18 H 4.776752 3.250000 5.852774 3.711880 5.822419 19 H 4.785054 2.744667 4.769293 2.788064 4.543393 20 H 4.325249 2.642428 5.311196 2.550837 5.473392 21 H 3.887104 4.287692 3.091780 5.101838 3.280521 22 H 2.837449 3.111269 4.232455 4.302941 4.516457 11 12 13 14 15 11 O 0.000000 12 O 4.823678 0.000000 13 C 5.568920 1.454648 0.000000 14 H 5.114330 2.067928 1.096406 0.000000 15 H 5.974684 2.108067 1.095109 1.808075 0.000000 16 H 6.445496 2.006584 1.094154 1.815212 1.816770 17 C 1.455162 5.625575 6.061751 5.383108 6.438406 18 H 2.001419 6.606064 7.108814 6.461731 7.444021 19 H 2.085095 5.457482 5.690465 4.983236 5.918973 20 H 2.100594 5.710939 6.064195 5.276885 6.585124 21 H 4.751692 4.246379 5.423182 5.900635 5.367883 22 H 2.814411 5.336160 6.503792 6.514501 6.741048 16 17 18 19 20 16 H 0.000000 17 C 6.959814 0.000000 18 H 8.021127 1.094841 0.000000 19 H 6.658560 1.094898 1.815337 0.000000 20 H 6.855623 1.094742 1.817152 1.802489 0.000000 21 H 6.123829 6.043440 6.484138 6.050333 6.725857 22 H 7.315085 4.156206 4.247401 4.577443 4.888537 21 22 21 H 0.000000 22 H 2.907802 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3232524 0.7554503 0.5648521 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.2647893482 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= -0.000451 0.000301 0.000110 Rot= 1.000000 0.000043 0.000021 0.000049 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206468383603 A.U. after 10 cycles NFock= 9 Conv=0.64D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.09D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.17D-03 Max=1.82D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.86D-04 Max=4.04D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.09D-05 Max=8.85D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.03D-05 Max=2.73D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.20D-06 Max=3.87D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.19D-07 Max=5.26D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.46D-07 Max=1.00D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.83D-08 Max=1.21D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.37D-09 Max=1.80D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000062087 -0.000119089 0.000053154 2 6 0.000054689 -0.000108670 0.000035107 3 6 0.000030294 -0.000049061 -0.000042613 4 6 0.000020398 -0.000034628 -0.000057073 5 1 0.000002695 -0.000006000 0.000005391 6 1 -0.000002424 -0.000006340 -0.000003434 7 6 0.000120967 0.000014860 -0.000020859 8 6 0.000016920 -0.000133241 -0.000002797 9 8 0.000268170 -0.000004429 0.000060339 10 8 0.000078027 -0.000275379 -0.000030731 11 8 0.000134864 0.000186879 -0.000088807 12 8 -0.000204563 -0.000014462 -0.000000796 13 6 -0.000601748 0.000163139 0.000013152 14 1 -0.000092768 0.000010900 0.000021285 15 1 -0.000057652 0.000034482 -0.000023776 16 1 -0.000038048 0.000030762 -0.000004984 17 6 0.000160647 0.000253272 0.000064307 18 1 0.000006061 0.000028227 0.000006458 19 1 0.000012191 0.000023642 0.000005326 20 1 0.000022432 0.000020366 0.000013065 21 1 0.000007634 -0.000015580 0.000009469 22 1 -0.000000872 0.000000352 -0.000011184 ------------------------------------------------------------------- Cartesian Forces: Max 0.000601748 RMS 0.000113133 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt186 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 15 Maximum DWI gradient std dev = 0.023476218 at pt 71 Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17336 NET REACTION COORDINATE UP TO THIS POINT = 8.49586 # OF POINTS ALONG THE PATH = 186 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.664209 2.330174 0.331242 2 6 0 -1.038163 1.081126 -0.464891 3 6 0 0.488583 1.036423 -0.875743 4 6 0 0.632717 2.287853 -0.011081 5 1 0 -1.711424 1.261474 -1.329327 6 1 0 0.644738 1.215157 -1.962441 7 6 0 1.278754 -0.180786 -0.477696 8 6 0 -1.536468 -0.082085 0.354321 9 8 0 0.991124 -1.345876 -0.612973 10 8 0 -1.458991 -0.273639 1.542454 11 8 0 2.488042 0.213456 0.044192 12 8 0 -2.168313 -0.953472 -0.500862 13 6 0 -2.521849 -2.257246 0.038595 14 1 0 -1.616794 -2.875853 0.026996 15 1 0 -2.922326 -2.161302 1.053316 16 1 0 -3.273344 -2.619593 -0.669353 17 6 0 3.380118 -0.851582 0.476875 18 1 0 4.303339 -0.309198 0.705271 19 1 0 2.955501 -1.330617 1.365157 20 1 0 3.517006 -1.579221 -0.329500 21 1 0 -1.293817 2.945346 0.929808 22 1 0 1.516186 2.848168 0.188216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527675 0.000000 3 C 2.111761 1.581692 0.000000 4 C 1.342010 2.110444 1.527905 0.000000 5 H 2.235234 1.110430 2.257524 2.878580 0.000000 6 H 2.866634 2.256718 1.112314 2.226798 2.440180 7 C 3.276341 2.638313 1.504796 2.594084 3.427325 8 C 2.565222 1.507474 2.620105 3.233495 2.161118 9 O 4.140654 3.167061 2.448866 3.700637 3.822983 10 O 2.979691 2.458031 3.370012 3.653758 3.266102 11 O 3.807832 3.666899 2.349765 2.783597 4.540971 12 O 3.706354 2.327686 3.340555 4.311825 2.408545 13 C 4.957913 3.687757 4.554884 5.532782 3.861269 14 H 5.301199 4.029200 4.533591 5.632549 4.355003 15 H 5.078764 4.045784 5.057767 5.793639 4.342657 16 H 5.684098 4.328182 5.249870 6.306636 4.235309 17 C 5.147947 4.913603 3.708789 4.200281 5.800963 18 H 5.637616 5.642157 4.343117 4.553164 6.540946 19 H 5.250968 5.011481 4.087811 4.514718 5.979914 20 H 5.762162 5.276869 4.038728 4.834747 6.033713 21 H 1.064482 2.342191 3.175051 2.242565 2.848422 22 H 2.245639 3.173907 2.338888 1.064984 3.903588 6 7 8 9 10 6 H 0.000000 7 C 2.134268 0.000000 8 C 3.436260 2.937256 0.000000 9 O 2.915465 1.207669 2.986896 0.000000 10 O 4.350457 3.403656 1.205966 3.434911 0.000000 11 O 2.903059 1.374835 4.047247 2.259236 4.249838 12 O 3.840888 3.532683 1.374729 3.185685 2.267256 13 C 5.107739 4.361517 2.408731 3.687290 2.706650 14 H 5.080231 3.987769 2.814025 3.090570 3.015465 15 H 5.763611 4.890350 2.594675 4.330881 2.438007 16 H 5.632828 5.167795 3.240924 4.450979 3.699657 17 C 4.207609 2.403519 4.977948 2.671963 4.988632 18 H 4.777626 3.250233 5.854750 3.712579 5.822936 19 H 4.784715 2.744030 4.770578 2.787833 4.542728 20 H 4.327236 2.643360 5.314756 2.552428 5.474423 21 H 3.888014 4.286244 3.091181 5.100559 3.280927 22 H 2.837512 3.110366 4.234699 4.302046 4.520102 11 12 13 14 15 11 O 0.000000 12 O 4.831195 0.000000 13 C 5.586001 1.454589 0.000000 14 H 5.137490 2.068419 1.096327 0.000000 15 H 5.994155 2.107809 1.095101 1.807853 0.000000 16 H 6.459789 2.006351 1.094180 1.815139 1.816820 17 C 1.455101 5.634841 6.082860 5.410101 6.462852 18 H 2.001373 6.614539 7.128993 6.488124 7.467374 19 H 2.085096 5.466053 5.711372 5.008424 5.944421 20 H 2.100500 5.722218 6.087937 5.307000 6.611808 21 H 4.748684 4.244094 5.419344 5.899639 5.361450 22 H 2.811931 5.338804 6.511019 6.527325 6.748598 16 17 18 19 20 16 H 0.000000 17 C 6.979130 0.000000 18 H 8.039505 1.094844 0.000000 19 H 6.678263 1.094906 1.815327 0.000000 20 H 6.877988 1.094732 1.817149 1.802486 0.000000 21 H 6.119182 6.038830 6.478474 6.044012 6.723212 22 H 7.319251 4.152796 4.243175 4.573736 4.886009 21 22 21 H 0.000000 22 H 2.907837 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3270101 0.7523830 0.5638308 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.1479164148 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= -0.000427 0.000302 0.000088 Rot= 1.000000 0.000043 0.000019 0.000046 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206516170971 A.U. after 10 cycles NFock= 9 Conv=0.70D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.09D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.17D-03 Max=1.82D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.86D-04 Max=4.05D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.09D-05 Max=8.88D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.03D-05 Max=2.73D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.20D-06 Max=3.84D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.18D-07 Max=5.26D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.46D-07 Max=1.00D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.83D-08 Max=1.20D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.36D-09 Max=1.80D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000039350 -0.000107143 0.000033907 2 6 0.000048071 -0.000104472 0.000020275 3 6 0.000032520 -0.000048938 -0.000028932 4 6 0.000011343 -0.000034758 -0.000041944 5 1 0.000002952 -0.000006727 0.000002877 6 1 -0.000000736 -0.000005765 -0.000002427 7 6 0.000115332 0.000010137 -0.000008742 8 6 0.000013097 -0.000123898 -0.000007256 9 8 0.000258533 -0.000008264 0.000055453 10 8 0.000103505 -0.000261056 -0.000042529 11 8 0.000124588 0.000169514 -0.000061443 12 8 -0.000226290 0.000006478 0.000007171 13 6 -0.000558444 0.000157681 0.000014781 14 1 -0.000083929 0.000011108 0.000018668 15 1 -0.000052782 0.000031448 -0.000020831 16 1 -0.000035939 0.000027876 -0.000004079 17 6 0.000163608 0.000233637 0.000048285 18 1 0.000006896 0.000026210 0.000003877 19 1 0.000014179 0.000020990 0.000004595 20 1 0.000021179 0.000019075 0.000009953 21 1 0.000004302 -0.000013283 0.000006318 22 1 -0.000001336 0.000000151 -0.000007977 ------------------------------------------------------------------- Cartesian Forces: Max 0.000558444 RMS 0.000106700 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt187 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 13 Maximum DWI gradient std dev = 0.021954569 at pt 71 Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17339 NET REACTION COORDINATE UP TO THIS POINT = 8.66924 # OF POINTS ALONG THE PATH = 187 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.663446 2.327142 0.332031 2 6 0 -1.036827 1.078108 -0.464472 3 6 0 0.489552 1.035030 -0.876452 4 6 0 0.633028 2.286831 -0.012170 5 1 0 -1.710375 1.259006 -1.328711 6 1 0 0.644719 1.213331 -1.963336 7 6 0 1.282048 -0.180459 -0.477814 8 6 0 -1.535910 -0.085248 0.354016 9 8 0 0.996696 -1.346191 -0.611789 10 8 0 -1.456423 -0.279315 1.541591 11 8 0 2.490728 0.217147 0.043074 12 8 0 -2.173429 -0.952653 -0.501103 13 6 0 -2.538220 -2.252952 0.039102 14 1 0 -1.637725 -2.878137 0.033660 15 1 0 -2.943183 -2.152022 1.051546 16 1 0 -3.288615 -2.611470 -0.671994 17 6 0 3.384970 -0.845005 0.478168 18 1 0 4.306652 -0.300019 0.706604 19 1 0 2.960747 -1.323776 1.366789 20 1 0 3.524380 -1.573491 -0.326997 21 1 0 -1.293076 2.941144 0.931762 22 1 0 1.515982 2.848393 0.185907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527716 0.000000 3 C 2.111726 1.581586 0.000000 4 C 1.341993 2.110451 1.527932 0.000000 5 H 2.234958 1.110540 2.257073 2.877715 0.000000 6 H 2.867155 2.256651 1.112288 2.227013 2.439529 7 C 3.275494 2.638437 1.504784 2.593371 3.427926 8 C 2.565405 1.507450 2.621368 3.234988 2.160793 9 O 4.140079 3.167672 2.448971 3.700088 3.824822 10 O 2.980850 2.458241 3.370646 3.655830 3.266429 11 O 3.805837 3.666402 2.349291 2.781671 4.540543 12 O 3.705565 2.327487 3.344135 4.313875 2.406406 13 C 4.957605 3.688323 4.562507 5.537967 3.858768 14 H 5.304072 4.032504 4.546041 5.642280 4.356293 15 H 5.077186 4.045521 5.065387 5.798638 4.338266 16 H 5.682382 4.327424 5.254837 6.309359 4.231159 17 C 5.145246 4.913168 3.708500 4.197858 5.801225 18 H 5.634196 5.641225 4.342658 4.550159 6.540465 19 H 5.247352 5.010305 4.086918 4.511795 5.979620 20 H 5.760829 5.277735 4.039364 4.833334 6.035654 21 H 1.064476 2.342229 3.175007 2.242546 2.848415 22 H 2.245654 3.173915 2.338899 1.064985 3.902511 6 7 8 9 10 6 H 0.000000 7 C 2.134388 0.000000 8 C 3.436797 2.939710 0.000000 9 O 2.915771 1.207604 2.989457 0.000000 10 O 4.350552 3.403968 1.205950 3.434104 0.000000 11 O 2.902725 1.374890 4.049932 2.259426 4.251122 12 O 3.843380 3.540783 1.374790 3.196376 2.267174 13 C 5.114291 4.376857 2.408887 3.706954 2.706105 14 H 5.092902 4.008011 2.813045 3.115066 3.010084 15 H 5.769589 4.906993 2.595866 4.351861 2.440826 16 H 5.636292 5.180587 3.241368 4.468607 3.700788 17 C 4.207929 2.403707 4.980734 2.672648 4.988985 18 H 4.777924 3.250442 5.857131 3.713280 5.823287 19 H 4.784415 2.743677 4.772796 2.787968 4.542340 20 H 4.328560 2.644114 5.318381 2.553812 5.474935 21 H 3.888699 4.285158 3.090601 5.099692 3.281758 22 H 2.837564 3.109533 4.236574 4.301223 4.522790 11 12 13 14 15 11 O 0.000000 12 O 4.839310 0.000000 13 C 5.602832 1.454535 0.000000 14 H 5.159942 2.068922 1.096256 0.000000 15 H 6.013100 2.107540 1.095091 1.807638 0.000000 16 H 6.474041 2.006120 1.094205 1.815074 1.816866 17 C 1.455040 5.645030 6.104038 5.436790 6.487109 18 H 2.001327 6.623892 7.149251 6.514228 7.490595 19 H 2.085086 5.475994 5.732780 5.033807 5.970072 20 H 2.100422 5.734176 6.111532 5.336619 6.638106 21 H 4.746273 4.241436 5.415336 5.898255 5.355142 22 H 2.809624 5.341506 6.517808 6.539281 6.755563 16 17 18 19 20 16 H 0.000000 17 C 6.998572 0.000000 18 H 8.058004 1.094847 0.000000 19 H 6.698456 1.094913 1.815319 0.000000 20 H 6.900241 1.094723 1.817144 1.802484 0.000000 21 H 6.114388 6.035296 6.474009 6.039355 6.721182 22 H 7.323268 4.149665 4.239276 4.570429 4.883625 21 22 21 H 0.000000 22 H 2.907871 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3308132 0.7493320 0.5627797 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.0304862794 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= -0.000409 0.000300 0.000071 Rot= 1.000000 0.000042 0.000017 0.000043 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206560955952 A.U. after 10 cycles NFock= 9 Conv=0.64D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.09D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.17D-03 Max=1.81D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.85D-04 Max=4.06D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.08D-05 Max=8.90D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.02D-05 Max=2.72D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.19D-06 Max=3.81D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.18D-07 Max=5.26D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.46D-07 Max=1.00D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.83D-08 Max=1.20D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.36D-09 Max=1.80D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020854 -0.000096872 0.000018658 2 6 0.000042808 -0.000100263 0.000008299 3 6 0.000034185 -0.000046747 -0.000018418 4 6 0.000003130 -0.000033078 -0.000029990 5 1 0.000003176 -0.000007274 0.000000957 6 1 0.000000605 -0.000005120 -0.000001616 7 6 0.000109644 0.000007725 0.000000677 8 6 0.000011254 -0.000116697 -0.000010753 9 8 0.000245974 -0.000008999 0.000052919 10 8 0.000124106 -0.000248982 -0.000053433 11 8 0.000116517 0.000153987 -0.000040819 12 8 -0.000237881 0.000021681 0.000013359 13 6 -0.000519537 0.000152142 0.000016876 14 1 -0.000076394 0.000011000 0.000016427 15 1 -0.000048366 0.000028890 -0.000018015 16 1 -0.000034225 0.000025550 -0.000003171 17 6 0.000162026 0.000213995 0.000036285 18 1 0.000007342 0.000024060 0.000002038 19 1 0.000015246 0.000018721 0.000003853 20 1 0.000019765 0.000017652 0.000007551 21 1 0.000001656 -0.000011525 0.000003777 22 1 -0.000001886 0.000000154 -0.000005460 ------------------------------------------------------------------- Cartesian Forces: Max 0.000519537 RMS 0.000101065 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt188 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 15 Maximum DWI gradient std dev = 0.020575133 at pt 71 Point Number: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17341 NET REACTION COORDINATE UP TO THIS POINT = 8.84265 # OF POINTS ALONG THE PATH = 188 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.663118 2.324222 0.332435 2 6 0 -1.035545 1.075047 -0.464367 3 6 0 0.490621 1.033640 -0.876919 4 6 0 0.633077 2.285823 -0.012979 5 1 0 -1.709147 1.256202 -1.328637 6 1 0 0.645137 1.211615 -1.963935 7 6 0 1.285373 -0.180164 -0.477682 8 6 0 -1.535338 -0.088373 0.353555 9 8 0 1.002304 -1.346515 -0.610572 10 8 0 -1.453250 -0.285085 1.540500 11 8 0 2.493417 0.220714 0.042306 12 8 0 -2.179094 -0.951597 -0.501227 13 6 0 -2.554419 -2.248540 0.039693 14 1 0 -1.658325 -2.879929 0.039949 15 1 0 -2.963420 -2.142836 1.050011 16 1 0 -3.303850 -2.603445 -0.674260 17 6 0 3.390023 -0.838621 0.479207 18 1 0 4.310243 -0.291065 0.707406 19 1 0 2.966565 -1.317314 1.368242 20 1 0 3.531638 -1.567782 -0.324951 21 1 0 -1.293049 2.937179 0.932907 22 1 0 1.515438 2.848604 0.184284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527754 0.000000 3 C 2.111694 1.581485 0.000000 4 C 1.341978 2.110457 1.527955 0.000000 5 H 2.234727 1.110640 2.256671 2.876993 0.000000 6 H 2.867532 2.256556 1.112274 2.227172 2.438903 7 C 3.274882 2.638634 1.504773 2.592784 3.428472 8 C 2.565508 1.507427 2.622497 3.236229 2.160524 9 O 4.139710 3.168306 2.449060 3.699638 3.826450 10 O 2.981981 2.458440 3.370695 3.657270 3.266956 11 O 3.804291 3.666084 2.348832 2.780035 4.540183 12 O 3.704614 2.327305 3.348087 4.315967 2.404128 13 C 4.957102 3.688805 4.570027 5.542864 3.856167 14 H 5.306522 4.035347 4.557921 5.651400 4.356970 15 H 5.075521 4.045345 5.072816 5.803254 4.334124 16 H 5.680564 4.326727 5.259988 6.312023 4.227075 17 C 5.143254 4.913055 3.708230 4.195849 5.801562 18 H 5.631576 5.640635 4.342170 4.547621 6.540074 19 H 5.244833 5.009863 4.086323 4.509494 5.979835 20 H 5.759846 5.278555 4.039783 4.832107 6.037226 21 H 1.064470 2.342268 3.174966 2.242527 2.848404 22 H 2.245670 3.173920 2.338909 1.064987 3.901619 6 7 8 9 10 6 H 0.000000 7 C 2.134455 0.000000 8 C 3.437325 2.942073 0.000000 9 O 2.916022 1.207544 2.992004 0.000000 10 O 4.350219 3.403545 1.205932 3.432708 0.000000 11 O 2.902244 1.374940 4.052564 2.259618 4.251658 12 O 3.846463 3.549393 1.374856 3.207679 2.267099 13 C 5.120972 4.392022 2.409015 3.726495 2.705577 14 H 5.105117 4.027659 2.811807 3.139026 3.004485 15 H 5.775630 4.923228 2.597169 4.372485 2.443856 16 H 5.640253 5.193449 3.241855 4.486301 3.701983 17 C 4.207946 2.403904 4.983757 2.673345 4.988991 18 H 4.777773 3.250626 5.859788 3.713961 5.823395 19 H 4.784131 2.743529 4.775669 2.788347 4.542018 20 H 4.329342 2.644715 5.321961 2.555009 5.474881 21 H 3.889194 4.284372 3.090035 5.099118 3.282959 22 H 2.837605 3.108788 4.238128 4.300480 4.524648 11 12 13 14 15 11 O 0.000000 12 O 4.847896 0.000000 13 C 5.619418 1.454484 0.000000 14 H 5.181791 2.069429 1.096192 0.000000 15 H 6.031493 2.107264 1.095079 1.807430 0.000000 16 H 6.488270 2.005897 1.094228 1.815018 1.816910 17 C 1.454983 5.655888 6.125147 5.463122 6.510993 18 H 2.001283 6.633897 7.169458 6.539994 7.513495 19 H 2.085068 5.486936 5.754432 5.059223 5.995621 20 H 2.100357 5.746583 6.134858 5.365687 6.663857 21 H 4.744436 4.238442 5.411151 5.896571 5.348870 22 H 2.807562 5.344251 6.524226 6.550550 6.761962 16 17 18 19 20 16 H 0.000000 17 C 7.018050 0.000000 18 H 8.076542 1.094851 0.000000 19 H 6.718933 1.094919 1.815314 0.000000 20 H 6.922320 1.094715 1.817139 1.802483 0.000000 21 H 6.109404 6.032717 6.470649 6.036103 6.719709 22 H 7.327175 4.146888 4.235813 4.567538 4.881480 21 22 21 H 0.000000 22 H 2.907900 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3346403 0.7463209 0.5617113 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.9138702317 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= -0.000396 0.000296 0.000057 Rot= 1.000000 0.000042 0.000016 0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206603088712 A.U. after 10 cycles NFock= 9 Conv=0.63D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.08D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.17D-03 Max=1.81D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.85D-04 Max=4.08D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.08D-05 Max=8.92D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.02D-05 Max=2.72D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.19D-06 Max=3.78D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.17D-07 Max=5.26D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.46D-07 Max=1.00D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.83D-08 Max=1.21D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.36D-09 Max=1.79D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006083 -0.000088075 0.000006729 2 6 0.000038586 -0.000096028 -0.000001264 3 6 0.000035273 -0.000043330 -0.000010438 4 6 -0.000004113 -0.000030454 -0.000020516 5 1 0.000003368 -0.000007654 -0.000000478 6 1 0.000001647 -0.000004450 -0.000000957 7 6 0.000103956 0.000006819 0.000007776 8 6 0.000010650 -0.000110986 -0.000013351 9 8 0.000231734 -0.000007904 0.000051774 10 8 0.000140256 -0.000238396 -0.000063251 11 8 0.000109989 0.000140141 -0.000025731 12 8 -0.000242208 0.000032564 0.000018287 13 6 -0.000484073 0.000146606 0.000019070 14 1 -0.000069923 0.000010739 0.000014479 15 1 -0.000044321 0.000026696 -0.000015419 16 1 -0.000032728 0.000023657 -0.000002295 17 6 0.000157261 0.000195089 0.000027596 18 1 0.000007505 0.000021923 0.000000793 19 1 0.000015604 0.000016770 0.000003181 20 1 0.000018304 0.000016208 0.000005765 21 1 -0.000000396 -0.000010190 0.000001739 22 1 -0.000002454 0.000000255 -0.000003490 ------------------------------------------------------------------- Cartesian Forces: Max 0.000484073 RMS 0.000095940 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt189 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 17 Maximum DWI gradient std dev = 0.019432205 at pt 95 Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17343 NET REACTION COORDINATE UP TO THIS POINT = 9.01608 # OF POINTS ALONG THE PATH = 189 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.663183 2.321401 0.332509 2 6 0 -1.034307 1.071952 -0.464542 3 6 0 0.491781 1.032288 -0.877186 4 6 0 0.632881 2.284855 -0.013546 5 1 0 -1.707769 1.253104 -1.329038 6 1 0 0.645943 1.210037 -1.964285 7 6 0 1.288714 -0.179868 -0.477338 8 6 0 -1.534724 -0.091478 0.352946 9 8 0 1.007885 -1.346809 -0.609298 10 8 0 -1.449517 -0.290957 1.539190 11 8 0 2.496118 0.224161 0.041811 12 8 0 -2.185184 -0.950351 -0.501254 13 6 0 -2.570432 -2.244029 0.040382 14 1 0 -1.678621 -2.881328 0.045874 15 1 0 -2.983012 -2.133727 1.048737 16 1 0 -3.319085 -2.595479 -0.676126 17 6 0 3.395183 -0.832461 0.480053 18 1 0 4.314027 -0.282410 0.707817 19 1 0 2.972746 -1.311205 1.369553 20 1 0 3.538731 -1.562163 -0.323263 21 1 0 -1.293670 2.933402 0.933359 22 1 0 1.514573 2.848851 0.183254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527791 0.000000 3 C 2.111662 1.581390 0.000000 4 C 1.341965 2.110461 1.527975 0.000000 5 H 2.234538 1.110729 2.256313 2.876399 0.000000 6 H 2.867787 2.256443 1.112271 2.227282 2.438309 7 C 3.274462 2.638872 1.504760 2.592311 3.428952 8 C 2.565538 1.507407 2.623508 3.237250 2.160305 9 O 4.139473 3.168898 2.449129 3.699261 3.827839 10 O 2.983088 2.458631 3.370235 3.658166 3.267652 11 O 3.803170 3.665931 2.348402 2.778700 4.539892 12 O 3.703513 2.327139 3.352361 4.318091 2.401742 13 C 4.956419 3.689222 4.577481 5.547514 3.853497 14 H 5.308641 4.037833 4.569363 5.660037 4.357151 15 H 5.073732 4.045225 5.080061 5.807495 4.330206 16 H 5.678633 4.326087 5.265341 6.314642 4.223058 17 C 5.141882 4.913191 3.707982 4.194236 5.801941 18 H 5.629681 5.640337 4.341685 4.545552 6.539771 19 H 5.243211 5.009972 4.085948 4.507724 5.980409 20 H 5.759183 5.279318 4.040038 4.831090 6.038466 21 H 1.064463 2.342305 3.174924 2.242508 2.848390 22 H 2.245685 3.173925 2.338918 1.064990 3.900888 6 7 8 9 10 6 H 0.000000 7 C 2.134480 0.000000 8 C 3.437850 2.944315 0.000000 9 O 2.916240 1.207490 2.994434 0.000000 10 O 4.349514 3.402446 1.205913 3.430693 0.000000 11 O 2.901641 1.374983 4.055135 2.259807 4.251532 12 O 3.850067 3.558397 1.374925 3.219402 2.267029 13 C 5.127800 4.407018 2.409121 3.745857 2.705063 14 H 5.116993 4.046816 2.810385 3.162486 2.998751 15 H 5.781728 4.939040 2.598547 4.392674 2.447030 16 H 5.644710 5.206391 3.242369 4.504033 3.703206 17 C 4.207721 2.404098 4.986903 2.674030 4.988599 18 H 4.777276 3.250788 5.862617 3.714608 5.823203 19 H 4.783842 2.743517 4.778965 2.788870 4.541596 20 H 4.329696 2.645194 5.325422 2.556047 5.474241 21 H 3.889528 4.283833 3.089480 5.098741 3.284480 22 H 2.837632 3.108139 4.239404 4.299818 4.525791 11 12 13 14 15 11 O 0.000000 12 O 4.856850 0.000000 13 C 5.635769 1.454438 0.000000 14 H 5.203127 2.069935 1.096133 0.000000 15 H 6.049331 2.106984 1.095065 1.807229 0.000000 16 H 6.502491 2.005681 1.094250 1.814970 1.816951 17 C 1.454931 5.667219 6.146089 5.489068 6.534377 18 H 2.001242 6.644377 7.189520 6.565393 7.535940 19 H 2.085047 5.498579 5.776130 5.084548 6.020840 20 H 2.100303 5.759271 6.157845 5.394185 6.688962 21 H 4.743136 4.235145 5.406785 5.894651 5.342564 22 H 2.805786 5.347026 6.530322 6.561274 6.767823 16 17 18 19 20 16 H 0.000000 17 C 7.037498 0.000000 18 H 8.095059 1.094855 0.000000 19 H 6.739532 1.094924 1.815310 0.000000 20 H 6.944199 1.094708 1.817134 1.802482 0.000000 21 H 6.104202 6.030967 6.468275 6.034008 6.718728 22 H 7.330997 4.144495 4.232836 4.565045 4.879632 21 22 21 H 0.000000 22 H 2.907926 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3384787 0.7433644 0.5606351 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.7990623092 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= -0.000387 0.000292 0.000048 Rot= 1.000000 0.000042 0.000015 0.000041 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206642814408 A.U. after 10 cycles NFock= 9 Conv=0.57D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.08D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.16D-03 Max=1.80D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.84D-04 Max=4.09D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.07D-05 Max=8.94D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.02D-05 Max=2.73D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.18D-06 Max=3.75D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.17D-07 Max=5.26D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.46D-07 Max=1.00D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.83D-08 Max=1.21D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.35D-09 Max=1.79D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005478 -0.000080521 -0.000002485 2 6 0.000035137 -0.000091758 -0.000008779 3 6 0.000035803 -0.000039319 -0.000004461 4 6 -0.000010300 -0.000027463 -0.000013033 5 1 0.000003523 -0.000007884 -0.000001524 6 1 0.000002433 -0.000003795 -0.000000421 7 6 0.000098296 0.000006799 0.000012946 8 6 0.000010721 -0.000106266 -0.000015128 9 8 0.000216757 -0.000005880 0.000051293 10 8 0.000152399 -0.000228754 -0.000071896 11 8 0.000104412 0.000127810 -0.000014944 12 8 -0.000241431 0.000040319 0.000022309 13 6 -0.000451319 0.000141081 0.000021120 14 1 -0.000064287 0.000010411 0.000012764 15 1 -0.000040584 0.000024769 -0.000013080 16 1 -0.000031332 0.000022090 -0.000001467 17 6 0.000150416 0.000177369 0.000021515 18 1 0.000007467 0.000019888 0.000000003 19 1 0.000015444 0.000015079 0.000002626 20 1 0.000016868 0.000014812 0.000004478 21 1 -0.000001948 -0.000009173 0.000000122 22 1 -0.000002994 0.000000386 -0.000001957 ------------------------------------------------------------------- Cartesian Forces: Max 0.000451319 RMS 0.000091156 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt190 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 11 Maximum DWI gradient std dev = 0.018575100 at pt 95 Point Number: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17344 NET REACTION COORDINATE UP TO THIS POINT = 9.18951 # OF POINTS ALONG THE PATH = 190 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.663598 2.318666 0.332302 2 6 0 -1.033105 1.068833 -0.464966 3 6 0 0.493022 1.030994 -0.877290 4 6 0 0.632464 2.283942 -0.013905 5 1 0 -1.706262 1.249755 -1.329850 6 1 0 0.647087 1.208613 -1.964429 7 6 0 1.292061 -0.179551 -0.476818 8 6 0 -1.534050 -0.094576 0.352198 9 8 0 1.013402 -1.347055 -0.607958 10 8 0 -1.445275 -0.296935 1.537672 11 8 0 2.498839 0.227495 0.041528 12 8 0 -2.191607 -0.948948 -0.501196 13 6 0 -2.586255 -2.239434 0.041174 14 1 0 -1.698636 -2.882408 0.051447 15 1 0 -3.001954 -2.124683 1.047735 16 1 0 -3.334341 -2.587537 -0.677587 17 6 0 3.400385 -0.826534 0.480763 18 1 0 4.317934 -0.274086 0.707959 19 1 0 2.979126 -1.305414 1.370754 20 1 0 3.545637 -1.556674 -0.321840 21 1 0 -1.294865 2.929775 0.933228 22 1 0 1.513413 2.849159 0.182736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527827 0.000000 3 C 2.111630 1.581299 0.000000 4 C 1.341954 2.110466 1.527991 0.000000 5 H 2.234384 1.110810 2.255997 2.875917 0.000000 6 H 2.867941 2.256318 1.112275 2.227350 2.437753 7 C 3.274197 2.639129 1.504746 2.591941 3.429362 8 C 2.565506 1.507389 2.624418 3.238080 2.160131 9 O 4.139314 3.169408 2.449173 3.698939 3.828984 10 O 2.984176 2.458814 3.369338 3.658595 3.268493 11 O 3.802440 3.665925 2.348007 2.777661 4.539666 12 O 3.702274 2.326990 3.356911 4.320233 2.399275 13 C 4.955567 3.689591 4.584891 5.551947 3.850783 14 H 5.310495 4.040040 4.580463 5.668287 4.356927 15 H 5.071795 4.045142 5.087129 5.811373 4.326495 16 H 5.676582 4.325499 5.270898 6.317225 4.219111 17 C 5.141038 4.913517 3.707759 4.192987 5.802339 18 H 5.628422 5.640283 4.341220 4.543928 6.539548 19 H 5.242306 5.010480 4.085733 4.506393 5.981221 20 H 5.758803 5.280023 4.040174 4.830293 6.039418 21 H 1.064455 2.342343 3.174884 2.242489 2.848374 22 H 2.245700 3.173930 2.338927 1.064993 3.900298 6 7 8 9 10 6 H 0.000000 7 C 2.134473 0.000000 8 C 3.438375 2.946420 0.000000 9 O 2.916443 1.207441 2.996683 0.000000 10 O 4.348490 3.400729 1.205894 3.428056 0.000000 11 O 2.900937 1.375020 4.057639 2.259991 4.250824 12 O 3.854128 3.567704 1.374996 3.231403 2.266962 13 C 5.134780 4.421851 2.409209 3.765002 2.704560 14 H 5.128609 4.065559 2.808834 3.185479 2.992946 15 H 5.787875 4.954429 2.599971 4.412381 2.450296 16 H 5.649645 5.219416 3.242894 4.521782 3.704430 17 C 4.207307 2.404283 4.990084 2.674685 4.987780 18 H 4.776522 3.250929 5.865535 3.715216 5.822673 19 H 4.783532 2.743588 4.782504 2.789463 4.540948 20 H 4.329723 2.645579 5.328722 2.556955 5.473018 21 H 3.889729 4.283495 3.088933 5.098492 3.286280 22 H 2.837645 3.107587 4.240439 4.299235 4.526323 11 12 13 14 15 11 O 0.000000 12 O 4.866092 0.000000 13 C 5.651895 1.454395 0.000000 14 H 5.224021 2.070435 1.096079 0.000000 15 H 6.066623 2.106704 1.095051 1.807034 0.000000 16 H 6.516711 2.005475 1.094270 1.814930 1.816989 17 C 1.454885 5.678873 6.166796 5.514612 6.557178 18 H 2.001205 6.655195 7.209370 6.590407 7.557838 19 H 2.085025 5.510693 5.797727 5.109691 6.045565 20 H 2.100257 5.772128 6.180456 5.422113 6.713368 21 H 4.742324 4.231573 5.402237 5.892542 5.336180 22 H 2.804305 5.349818 6.536138 6.571557 6.773173 16 17 18 19 20 16 H 0.000000 17 C 7.056872 0.000000 18 H 8.113514 1.094858 0.000000 19 H 6.760134 1.094928 1.815308 0.000000 20 H 6.965869 1.094703 1.817130 1.802481 0.000000 21 H 6.098764 6.029921 6.466760 6.032848 6.718175 22 H 7.334749 4.142487 4.230349 4.562913 4.878104 21 22 21 H 0.000000 22 H 2.907948 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3423213 0.7404714 0.5595586 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.6867445807 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= -0.000380 0.000287 0.000042 Rot= 1.000000 0.000042 0.000014 0.000040 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206680309649 A.U. after 10 cycles NFock= 9 Conv=0.60D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.08D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.16D-03 Max=1.80D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.84D-04 Max=4.11D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.07D-05 Max=8.96D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.02D-05 Max=2.73D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.18D-06 Max=3.72D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.16D-07 Max=5.27D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.46D-07 Max=1.00D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.83D-08 Max=1.21D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.35D-09 Max=1.79D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014299 -0.000073987 -0.000009492 2 6 0.000032242 -0.000087466 -0.000014560 3 6 0.000035809 -0.000035137 -0.000000069 4 6 -0.000015407 -0.000024471 -0.000007186 5 1 0.000003637 -0.000007983 -0.000002262 6 1 0.000003002 -0.000003186 0.000000011 7 6 0.000092709 0.000007234 0.000016565 8 6 0.000011085 -0.000102166 -0.000016156 9 8 0.000201721 -0.000003538 0.000050945 10 8 0.000160954 -0.000219663 -0.000079355 11 8 0.000099314 0.000116805 -0.000007348 12 8 -0.000237101 0.000045844 0.000025663 13 6 -0.000420748 0.000135566 0.000022897 14 1 -0.000059302 0.000010060 0.000011233 15 1 -0.000037115 0.000023029 -0.000011008 16 1 -0.000029961 0.000020764 -0.000000696 17 6 0.000142302 0.000161072 0.000017425 18 1 0.000007288 0.000017999 -0.000000454 19 1 0.000014929 0.000013602 0.000002198 20 1 0.000015500 0.000013499 0.000003571 21 1 -0.000003086 -0.000008383 -0.000001147 22 1 -0.000003473 0.000000509 -0.000000776 ------------------------------------------------------------------- Cartesian Forces: Max 0.000420748 RMS 0.000086608 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= -0.0000000282 Current lowest Hessian eigenvalue = 0.0000006782 Pt191 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 15 Maximum DWI gradient std dev = 0.018009022 at pt 95 Point Number: 54 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17344 NET REACTION COORDINATE UP TO THIS POINT = 9.36296 # OF POINTS ALONG THE PATH = 191 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.664319 2.316004 0.331857 2 6 0 -1.031931 1.065694 -0.465606 3 6 0 0.494334 1.029770 -0.877265 4 6 0 0.631850 2.283090 -0.014088 5 1 0 -1.704650 1.246192 -1.331012 6 1 0 0.648521 1.207346 -1.964403 7 6 0 1.295404 -0.179202 -0.476157 8 6 0 -1.533308 -0.097676 0.351322 9 8 0 1.018830 -1.347239 -0.606549 10 8 0 -1.440571 -0.303024 1.535959 11 8 0 2.501579 0.230725 0.041406 12 8 0 -2.198291 -0.947413 -0.501061 13 6 0 -2.601884 -2.234763 0.042069 14 1 0 -1.718388 -2.883224 0.056678 15 1 0 -3.020249 -2.115699 1.047008 16 1 0 -3.349632 -2.579595 -0.678647 17 6 0 3.405576 -0.820834 0.481385 18 1 0 4.321908 -0.266098 0.707929 19 1 0 2.985584 -1.299903 1.371878 20 1 0 3.552347 -1.551338 -0.320604 21 1 0 -1.296562 2.926264 0.932605 22 1 0 1.511987 2.849541 0.182653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527861 0.000000 3 C 2.111599 1.581214 0.000000 4 C 1.341945 2.110471 1.528004 0.000000 5 H 2.234261 1.110882 2.255716 2.875531 0.000000 6 H 2.868011 2.256186 1.112285 2.227383 2.437234 7 C 3.274057 2.639387 1.504730 2.591658 3.429702 8 C 2.565418 1.507376 2.625241 3.238747 2.159997 9 O 4.139196 3.169816 2.449195 3.698656 3.829893 10 O 2.985252 2.458991 3.368062 3.658628 3.269454 11 O 3.802059 3.666050 2.347650 2.776899 4.539501 12 O 3.700907 2.326855 3.361697 4.322382 2.396748 13 C 4.954556 3.689920 4.592267 5.556185 3.848043 14 H 5.312132 4.042024 4.591286 5.676216 4.356369 15 H 5.069698 4.045080 5.094025 5.814903 4.322972 16 H 5.674408 4.324958 5.276650 6.319774 4.215233 17 C 5.140637 4.913985 3.707559 4.192063 5.802740 18 H 5.627711 5.640429 4.340788 4.542708 6.539397 19 H 5.241967 5.011270 4.085627 4.505420 5.982183 20 H 5.758673 5.280671 4.040227 4.829710 6.040126 21 H 1.064447 2.342380 3.174843 2.242471 2.848357 22 H 2.245714 3.173936 2.338935 1.064996 3.899830 6 7 8 9 10 6 H 0.000000 7 C 2.134444 0.000000 8 C 3.438901 2.948385 0.000000 9 O 2.916642 1.207396 2.998721 0.000000 10 O 4.347189 3.398455 1.205874 3.424817 0.000000 11 O 2.900152 1.375052 4.060074 2.260168 4.249602 12 O 3.858587 3.577243 1.375068 3.243586 2.266898 13 C 5.141905 4.436524 2.409281 3.783910 2.704066 14 H 5.140018 4.083943 2.807195 3.208034 2.987120 15 H 5.794057 4.969398 2.601421 4.431584 2.453620 16 H 5.655026 5.232519 3.243422 4.539533 3.705640 17 C 4.206750 2.404455 4.993240 2.675305 4.986521 18 H 4.775580 3.251052 5.868482 3.715783 5.821783 19 H 4.783193 2.743704 4.786154 2.790078 4.539993 20 H 4.329506 2.645892 5.331838 2.557759 5.471229 21 H 3.889819 4.283319 3.088390 5.098320 3.288324 22 H 2.837646 3.107125 4.241269 4.298722 4.526334 11 12 13 14 15 11 O 0.000000 12 O 4.875557 0.000000 13 C 5.667801 1.454355 0.000000 14 H 5.244524 2.070928 1.096029 0.000000 15 H 6.083381 2.106425 1.095037 1.806845 0.000000 16 H 6.530930 2.005278 1.094288 1.814897 1.817024 17 C 1.454843 5.690742 6.187227 5.539750 6.579349 18 H 2.001171 6.666246 7.228964 6.615032 7.579134 19 H 2.085004 5.523107 5.819120 5.134590 6.069687 20 H 2.100218 5.785078 6.202674 5.449487 6.737053 21 H 4.741945 4.227752 5.397511 5.890274 5.329688 22 H 2.803112 5.352615 6.541702 6.581473 6.778045 16 17 18 19 20 16 H 0.000000 17 C 7.076139 0.000000 18 H 8.131875 1.094861 0.000000 19 H 6.780651 1.094933 1.815308 0.000000 20 H 6.987333 1.094698 1.817127 1.802480 0.000000 21 H 6.093087 6.029465 6.465977 6.032432 6.717989 22 H 7.338440 4.140842 4.228330 4.561100 4.876892 21 22 21 H 0.000000 22 H 2.907966 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3461644 0.7376463 0.5584873 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.5773514140 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= -0.000375 0.000283 0.000038 Rot= 1.000000 0.000042 0.000013 0.000039 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206715704750 A.U. after 10 cycles NFock= 9 Conv=0.62D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.08D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.16D-03 Max=1.79D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.84D-04 Max=4.12D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.06D-05 Max=8.98D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.02D-05 Max=2.73D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.17D-06 Max=3.68D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.16D-07 Max=5.28D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.46D-07 Max=1.00D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.83D-08 Max=1.22D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.34D-09 Max=1.79D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020811 -0.000068265 -0.000014717 2 6 0.000029748 -0.000083163 -0.000018869 3 6 0.000035349 -0.000031082 0.000003081 4 6 -0.000019468 -0.000021675 -0.000002698 5 1 0.000003706 -0.000007967 -0.000002759 6 1 0.000003390 -0.000002635 0.000000356 7 6 0.000087184 0.000007798 0.000018931 8 6 0.000011484 -0.000098452 -0.000016543 9 8 0.000187103 -0.000001222 0.000050353 10 8 0.000166310 -0.000210850 -0.000085635 11 8 0.000094382 0.000106963 -0.000002016 12 8 -0.000230284 0.000049792 0.000028544 13 6 -0.000391970 0.000130036 0.000024324 14 1 -0.000054825 0.000009705 0.000009860 15 1 -0.000033884 0.000021427 -0.000009190 16 1 -0.000028581 0.000019618 0.000000013 17 6 0.000133512 0.000146253 0.000014815 18 1 0.000007010 0.000016279 -0.000000673 19 1 0.000014184 0.000012304 0.000001886 20 1 0.000014219 0.000012290 0.000002945 21 1 -0.000003883 -0.000007757 -0.000002124 22 1 -0.000003872 0.000000602 0.000000116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000391970 RMS 0.000082226 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt192 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 17 Maximum DWI gradient std dev = 0.017727579 at pt 95 Point Number: 55 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17345 NET REACTION COORDINATE UP TO THIS POINT = 9.53641 # OF POINTS ALONG THE PATH = 192 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.665304 2.313402 0.331213 2 6 0 -1.030780 1.062543 -0.466434 3 6 0 0.495704 1.028618 -0.877138 4 6 0 0.631063 2.282299 -0.014125 5 1 0 -1.702952 1.242452 -1.332472 6 1 0 0.650200 1.206230 -1.964241 7 6 0 1.298736 -0.178815 -0.475381 8 6 0 -1.532494 -0.100784 0.350330 9 8 0 1.024160 -1.347360 -0.605078 10 8 0 -1.435452 -0.309223 1.534061 11 8 0 2.504334 0.233863 0.041410 12 8 0 -2.205182 -0.945761 -0.500855 13 6 0 -2.617320 -2.230025 0.043066 14 1 0 -1.737891 -2.883815 0.061575 15 1 0 -3.037909 -2.106774 1.046555 16 1 0 -3.364967 -2.571628 -0.679317 17 6 0 3.410722 -0.815348 0.481957 18 1 0 4.325906 -0.258433 0.707808 19 1 0 2.992034 -1.294635 1.372951 20 1 0 3.558866 -1.546161 -0.319492 21 1 0 -1.298692 2.922842 0.931572 22 1 0 1.510327 2.849999 0.182937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527895 0.000000 3 C 2.111568 1.581132 0.000000 4 C 1.341936 2.110476 1.528014 0.000000 5 H 2.234165 1.110947 2.255469 2.875230 0.000000 6 H 2.868012 2.256051 1.112299 2.227385 2.436754 7 C 3.274018 2.639639 1.504714 2.591452 3.429976 8 C 2.565283 1.507365 2.625987 3.239273 2.159898 9 O 4.139095 3.170115 2.449194 3.698401 3.830583 10 O 2.986324 2.459163 3.366461 3.658326 3.270514 11 O 3.801983 3.666285 2.347331 2.776385 4.539390 12 O 3.699419 2.326733 3.366681 4.324530 2.394180 13 C 4.953395 3.690217 4.599614 5.560246 3.845292 14 H 5.313587 4.043827 4.601875 5.683872 4.355532 15 H 5.067437 4.045030 5.100754 5.818105 4.319628 16 H 5.672113 4.324459 5.282582 6.322289 4.211426 17 C 5.140602 4.914556 3.707382 4.191422 5.803133 18 H 5.627462 5.640736 4.340392 4.541846 6.539306 19 H 5.242067 5.012251 4.085593 4.504733 5.983228 20 H 5.758754 5.281266 4.040225 4.829325 6.040630 21 H 1.064439 2.342417 3.174803 2.242453 2.848339 22 H 2.245727 3.173942 2.338942 1.064999 3.899466 6 7 8 9 10 6 H 0.000000 7 C 2.134397 0.000000 8 C 3.439430 2.950212 0.000000 9 O 2.916846 1.207357 3.000539 0.000000 10 O 4.345649 3.395681 1.205854 3.421014 0.000000 11 O 2.899302 1.375080 4.062438 2.260339 4.247924 12 O 3.863389 3.586962 1.375141 3.255886 2.266837 13 C 5.149157 4.451039 2.409342 3.802574 2.703583 14 H 5.151250 4.102005 2.805499 3.230177 2.981309 15 H 5.800261 4.983954 2.602883 4.450281 2.456973 16 H 5.660813 5.245690 3.243948 4.557277 3.706824 17 C 4.206084 2.404611 4.996329 2.675885 4.984825 18 H 4.774505 3.251159 5.871413 3.716310 5.820525 19 H 4.782820 2.743838 4.789821 2.790682 4.538680 20 H 4.329110 2.646152 5.334765 2.558479 5.468901 21 H 3.889817 4.283273 3.087851 5.098192 3.290584 22 H 2.837635 3.106746 4.241922 4.298273 4.525907 11 12 13 14 15 11 O 0.000000 12 O 4.885193 0.000000 13 C 5.683493 1.454319 0.000000 14 H 5.264674 2.071411 1.095983 0.000000 15 H 6.099619 2.106148 1.095023 1.806661 0.000000 16 H 6.545145 2.005091 1.094305 1.814871 1.817055 17 C 1.454807 5.702746 6.207353 5.564484 6.600863 18 H 2.001141 6.677455 7.248272 6.639267 7.599795 19 H 2.084985 5.535695 5.840240 5.159204 6.093136 20 H 2.100184 5.798071 6.224499 5.476327 6.760015 21 H 4.741941 4.223703 5.392613 5.887874 5.323076 22 H 2.802186 5.355406 6.547036 6.591075 6.782469 16 17 18 19 20 16 H 0.000000 17 C 7.095282 0.000000 18 H 8.150123 1.094863 0.000000 19 H 6.801027 1.094937 1.815309 0.000000 20 H 7.008603 1.094694 1.817124 1.802478 0.000000 21 H 6.087172 6.029494 6.465809 6.032600 6.718111 22 H 7.342071 4.139527 4.226739 4.559560 4.875979 21 22 21 H 0.000000 22 H 2.907980 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3500067 0.7348903 0.5574251 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.4711225089 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= -0.000372 0.000278 0.000037 Rot= 1.000000 0.000043 0.000013 0.000039 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206749097932 A.U. after 10 cycles NFock= 9 Conv=0.71D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.07D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.16D-03 Max=1.79D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.85D-04 Max=4.14D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.06D-05 Max=9.00D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.02D-05 Max=2.73D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.17D-06 Max=3.65D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.15D-07 Max=5.28D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.46D-07 Max=1.00D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.83D-08 Max=1.22D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.34D-09 Max=1.79D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025396 -0.000063195 -0.000018499 2 6 0.000027541 -0.000078852 -0.000021942 3 6 0.000034491 -0.000027323 0.000005254 4 6 -0.000022550 -0.000019171 0.000000644 5 1 0.000003731 -0.000007854 -0.000003066 6 1 0.000003625 -0.000002157 0.000000624 7 6 0.000081758 0.000008330 0.000020290 8 6 0.000011771 -0.000094964 -0.000016353 9 8 0.000173187 0.000000857 0.000049253 10 8 0.000168827 -0.000202117 -0.000090777 11 8 0.000089408 0.000098107 0.000001778 12 8 -0.000221720 0.000052587 0.000031060 13 6 -0.000364722 0.000124484 0.000025394 14 1 -0.000050759 0.000009358 0.000008620 15 1 -0.000030867 0.000019926 -0.000007609 16 1 -0.000027168 0.000018609 0.000000662 17 6 0.000124431 0.000132886 0.000013292 18 1 0.000006661 0.000014725 -0.000000727 19 1 0.000013305 0.000011156 0.000001669 20 1 0.000013032 0.000011190 0.000002522 21 1 -0.000004403 -0.000007243 -0.000002859 22 1 -0.000004182 0.000000661 0.000000769 ------------------------------------------------------------------- Cartesian Forces: Max 0.000364722 RMS 0.000077964 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt193 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 15 Maximum DWI gradient std dev = 0.017733866 at pt 95 Point Number: 56 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17345 NET REACTION COORDINATE UP TO THIS POINT = 9.70986 # OF POINTS ALONG THE PATH = 193 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.666514 2.310849 0.330401 2 6 0 -1.029649 1.059382 -0.467424 3 6 0 0.497121 1.027536 -0.876932 4 6 0 0.630127 2.281563 -0.014042 5 1 0 -1.701185 1.238565 -1.334181 6 1 0 0.652081 1.205254 -1.963971 7 6 0 1.302052 -0.178390 -0.474519 8 6 0 -1.531610 -0.103903 0.349235 9 8 0 1.029392 -1.347419 -0.603563 10 8 0 -1.429962 -0.315534 1.531992 11 8 0 2.507097 0.236919 0.041517 12 8 0 -2.212242 -0.944002 -0.500579 13 6 0 -2.632564 -2.225224 0.044162 14 1 0 -1.757156 -2.884212 0.066147 15 1 0 -3.054949 -2.097907 1.046372 16 1 0 -3.380348 -2.563619 -0.679612 17 6 0 3.415798 -0.810056 0.482514 18 1 0 4.329893 -0.251065 0.707656 19 1 0 2.998413 -1.289577 1.373999 20 1 0 3.565202 -1.541137 -0.318451 21 1 0 -1.301187 2.919489 0.930199 22 1 0 1.508463 2.850529 0.183526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527928 0.000000 3 C 2.111537 1.581055 0.000000 4 C 1.341929 2.110483 1.528022 0.000000 5 H 2.234092 1.111006 2.255251 2.875000 0.000000 6 H 2.867957 2.255914 1.112318 2.227362 2.436311 7 C 3.274058 2.639879 1.504696 2.591311 3.430192 8 C 2.565107 1.507358 2.626668 3.239679 2.159829 9 O 4.138999 3.170311 2.449174 3.698169 3.831079 10 O 2.987401 2.459331 3.364580 3.657745 3.271656 11 O 3.802163 3.666611 2.347047 2.776089 4.539326 12 O 3.697819 2.326623 3.371832 4.326667 2.391583 13 C 4.952096 3.690487 4.606928 5.564141 3.842543 14 H 5.314884 4.045478 4.612259 5.691289 4.354462 15 H 5.065014 4.044984 5.107317 5.820998 4.316452 16 H 5.669697 4.323996 5.288676 6.324767 4.207690 17 C 5.140861 4.915199 3.707225 4.191019 5.803512 18 H 5.627593 5.641168 4.340033 4.541291 6.539266 19 H 5.242505 5.013356 4.085605 4.504273 5.984310 20 H 5.759012 5.281813 4.040186 4.829116 6.040967 21 H 1.064430 2.342453 3.174763 2.242435 2.848319 22 H 2.245740 3.173949 2.338949 1.065002 3.899192 6 7 8 9 10 6 H 0.000000 7 C 2.134339 0.000000 8 C 3.439959 2.951907 0.000000 9 O 2.917056 1.207321 3.002146 0.000000 10 O 4.343899 3.392461 1.205834 3.416695 0.000000 11 O 2.898403 1.375103 4.064726 2.260502 4.245840 12 O 3.868484 3.596818 1.375213 3.268262 2.266778 13 C 5.156518 4.465396 2.409393 3.820996 2.703111 14 H 5.162319 4.119775 2.803770 3.251937 2.975544 15 H 5.806472 4.998110 2.604346 4.468484 2.460338 16 H 5.666963 5.258921 3.244466 4.575011 3.707975 17 C 4.205341 2.404753 4.999326 2.676426 4.982705 18 H 4.773338 3.251252 5.874294 3.716799 5.818902 19 H 4.782416 2.743974 4.793441 2.791262 4.536985 20 H 4.328588 2.646372 5.337503 2.559131 5.466069 21 H 3.889740 4.283333 3.087315 5.098091 3.293040 22 H 2.837615 3.106441 4.242424 4.297881 4.525114 11 12 13 14 15 11 O 0.000000 12 O 4.894957 0.000000 13 C 5.698971 1.454285 0.000000 14 H 5.284498 2.071882 1.095941 0.000000 15 H 6.115349 2.105875 1.095009 1.806483 0.000000 16 H 6.559348 2.004915 1.094322 1.814851 1.817083 17 C 1.454776 5.714827 6.227161 5.588823 6.621711 18 H 2.001114 6.688761 7.267278 6.663120 7.619806 19 H 2.084968 5.548369 5.861041 5.183510 6.115875 20 H 2.100154 5.811076 6.245940 5.502660 6.782266 21 H 4.742253 4.219445 5.387551 5.885358 5.316337 22 H 2.801498 5.358181 6.552159 6.600401 6.786475 16 17 18 19 20 16 H 0.000000 17 C 7.114290 0.000000 18 H 8.168245 1.094865 0.000000 19 H 6.821224 1.094941 1.815312 0.000000 20 H 7.029692 1.094690 1.817122 1.802476 0.000000 21 H 6.081026 6.029915 6.466143 6.033221 6.718486 22 H 7.345643 4.138502 4.225526 4.558251 4.875334 21 22 21 H 0.000000 22 H 2.907990 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3538478 0.7322029 0.5563749 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.3681479607 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= -0.000369 0.000275 0.000037 Rot= 1.000000 0.000043 0.000013 0.000039 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206780564465 A.U. after 10 cycles NFock= 9 Conv=0.64D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.07D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.16D-03 Max=1.79D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.85D-04 Max=4.15D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.05D-05 Max=9.01D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.02D-05 Max=2.73D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.17D-06 Max=3.61D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.15D-07 Max=5.29D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.46D-07 Max=9.99D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.82D-08 Max=1.23D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.33D-09 Max=1.79D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028386 -0.000058642 -0.000021120 2 6 0.000025543 -0.000074562 -0.000023972 3 6 0.000033297 -0.000023937 0.000006656 4 6 -0.000024743 -0.000016989 0.000003029 5 1 0.000003714 -0.000007662 -0.000003226 6 1 0.000003736 -0.000001749 0.000000825 7 6 0.000076453 0.000008725 0.000020839 8 6 0.000011862 -0.000091584 -0.000015659 9 8 0.000160147 0.000002604 0.000047477 10 8 0.000168842 -0.000193333 -0.000094841 11 8 0.000084275 0.000090091 0.000004572 12 8 -0.000211900 0.000054498 0.000033293 13 6 -0.000338816 0.000118902 0.000026126 14 1 -0.000047036 0.000009028 0.000007498 15 1 -0.000028045 0.000018502 -0.000006245 16 1 -0.000025712 0.000017702 0.000001258 17 6 0.000115317 0.000120861 0.000012553 18 1 0.000006261 0.000013331 -0.000000671 19 1 0.000012357 0.000010136 0.000001527 20 1 0.000011935 0.000010198 0.000002244 21 1 -0.000004697 -0.000006804 -0.000003391 22 1 -0.000004403 0.000000684 0.000001227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000338816 RMS 0.000073788 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt194 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000001 at pt 26 Maximum DWI gradient std dev = 0.018028123 at pt 143 Point Number: 57 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17346 NET REACTION COORDINATE UP TO THIS POINT = 9.88332 # OF POINTS ALONG THE PATH = 194 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.667911 2.308336 0.329448 2 6 0 -1.028535 1.056215 -0.468552 3 6 0 0.498575 1.026519 -0.876669 4 6 0 0.629063 2.280876 -0.013865 5 1 0 -1.699364 1.234559 -1.336096 6 1 0 0.654127 1.204405 -1.963617 7 6 0 1.305348 -0.177930 -0.473591 8 6 0 -1.530659 -0.107033 0.348049 9 8 0 1.034533 -1.347421 -0.602023 10 8 0 -1.424144 -0.321954 1.529764 11 8 0 2.509856 0.239904 0.041713 12 8 0 -2.219438 -0.942144 -0.500234 13 6 0 -2.647619 -2.220364 0.045354 14 1 0 -1.776198 -2.884439 0.070403 15 1 0 -3.071387 -2.089101 1.046456 16 1 0 -3.395779 -2.555551 -0.679545 17 6 0 3.420788 -0.804936 0.483085 18 1 0 4.333843 -0.243965 0.707525 19 1 0 3.004682 -1.284698 1.375043 20 1 0 3.571368 -1.536254 -0.317439 21 1 0 -1.303987 2.916188 0.928545 22 1 0 1.506424 2.851122 0.184361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527960 0.000000 3 C 2.111507 1.580982 0.000000 4 C 1.341923 2.110489 1.528028 0.000000 5 H 2.234039 1.111059 2.255059 2.874830 0.000000 6 H 2.867856 2.255777 1.112338 2.227320 2.435901 7 C 3.274163 2.640104 1.504677 2.591223 3.430355 8 C 2.564896 1.507353 2.627292 3.239983 2.159787 9 O 4.138903 3.170415 2.449138 3.697956 3.831407 10 O 2.988490 2.459496 3.362461 3.656935 3.272863 11 O 3.802553 3.667008 2.346795 2.775976 4.539299 12 O 3.696111 2.326520 3.377119 4.328784 2.388971 13 C 4.950665 3.690732 4.614208 5.567882 3.839803 14 H 5.316044 4.047002 4.622459 5.698496 4.353193 15 H 5.062436 4.044936 5.113720 5.823600 4.313435 16 H 5.667162 4.323565 5.294910 6.327204 4.204024 17 C 5.141355 4.915889 3.707086 4.190815 5.803871 18 H 5.628030 5.641695 4.339710 4.540994 6.539267 19 H 5.243196 5.014534 4.085647 4.503993 5.985398 20 H 5.759412 5.282314 4.040125 4.829058 6.041167 21 H 1.064421 2.342488 3.174723 2.242417 2.848297 22 H 2.245751 3.173957 2.338957 1.065005 3.898993 6 7 8 9 10 6 H 0.000000 7 C 2.134272 0.000000 8 C 3.440489 2.953482 0.000000 9 O 2.917270 1.207289 3.003565 0.000000 10 O 4.341969 3.388850 1.205813 3.411919 0.000000 11 O 2.897472 1.375123 4.066936 2.260659 4.243387 12 O 3.873828 3.606779 1.375286 3.280691 2.266721 13 C 5.163965 4.479598 2.409438 3.839189 2.702651 14 H 5.173235 4.137275 2.802027 3.273345 2.969850 15 H 5.812674 5.011879 2.605803 4.486218 2.463698 16 H 5.673434 5.272201 3.244975 4.592739 3.709090 17 C 4.204547 2.404880 5.002212 2.676931 4.980178 18 H 4.772115 3.251334 5.877104 3.717254 5.816921 19 H 4.781987 2.744106 4.796971 2.791812 4.534900 20 H 4.327980 2.646559 5.340059 2.559723 5.462768 21 H 3.889603 4.283477 3.086782 5.098006 3.295673 22 H 2.837586 3.106201 4.242800 4.297539 4.524019 11 12 13 14 15 11 O 0.000000 12 O 4.904811 0.000000 13 C 5.714235 1.454253 0.000000 14 H 5.304017 2.072341 1.095901 0.000000 15 H 6.130583 2.105606 1.094995 1.806310 0.000000 16 H 6.573531 2.004747 1.094337 1.814837 1.817109 17 C 1.454749 5.726944 6.246648 5.612780 6.641898 18 H 2.001090 6.700121 7.285975 6.686600 7.639164 19 H 2.084953 5.561065 5.881501 5.207502 6.137887 20 H 2.100127 5.824073 6.267012 5.528516 6.803826 21 H 4.742822 4.214996 5.382335 5.882742 5.309475 22 H 2.801015 5.360932 6.557085 6.609482 6.790093 16 17 18 19 20 16 H 0.000000 17 C 7.133158 0.000000 18 H 8.186235 1.094866 0.000000 19 H 6.841221 1.094945 1.815316 0.000000 20 H 7.050620 1.094687 1.817121 1.802474 0.000000 21 H 6.074658 6.030646 6.466880 6.034188 6.719063 22 H 7.349152 4.137727 4.224637 4.557138 4.874922 21 22 21 H 0.000000 22 H 2.907998 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3576878 0.7295820 0.5553386 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.2684057421 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= -0.000367 0.000272 0.000038 Rot= 1.000000 0.000043 0.000012 0.000038 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206810162987 A.U. after 10 cycles NFock= 9 Conv=0.69D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.06D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.16D-03 Max=1.79D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.85D-04 Max=4.17D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.05D-05 Max=9.02D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.02D-05 Max=2.73D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.16D-06 Max=3.57D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.15D-07 Max=5.30D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.46D-07 Max=9.98D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.82D-08 Max=1.23D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.33D-09 Max=1.79D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030067 -0.000054498 -0.000022797 2 6 0.000023697 -0.000070318 -0.000025132 3 6 0.000031830 -0.000020939 0.000007449 4 6 -0.000026144 -0.000015125 0.000004613 5 1 0.000003654 -0.000007405 -0.000003269 6 1 0.000003745 -0.000001408 0.000000966 7 6 0.000071287 0.000008943 0.000020738 8 6 0.000011732 -0.000088257 -0.000014542 9 8 0.000148056 0.000003986 0.000044921 10 8 0.000166674 -0.000184394 -0.000097890 11 8 0.000078937 0.000082781 0.000006757 12 8 -0.000201165 0.000055694 0.000035294 13 6 -0.000314113 0.000113287 0.000026568 14 1 -0.000043608 0.000008720 0.000006483 15 1 -0.000025398 0.000017140 -0.000005080 16 1 -0.000024211 0.000016876 0.000001807 17 6 0.000106322 0.000110045 0.000012378 18 1 0.000005824 0.000012082 -0.000000541 19 1 0.000011385 0.000009220 0.000001439 20 1 0.000010919 0.000009306 0.000002067 21 1 -0.000004816 -0.000006415 -0.000003755 22 1 -0.000004539 0.000000676 0.000001525 ------------------------------------------------------------------- Cartesian Forces: Max 0.000314113 RMS 0.000069675 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt195 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 9 Maximum DWI gradient std dev = 0.018617369 at pt 143 Point Number: 58 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17346 NET REACTION COORDINATE UP TO THIS POINT = 10.05678 # OF POINTS ALONG THE PATH = 195 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.669463 2.305855 0.328377 2 6 0 -1.027435 1.053044 -0.469796 3 6 0 0.500056 1.025560 -0.876367 4 6 0 0.627892 2.280232 -0.013616 5 1 0 -1.697504 1.230458 -1.338181 6 1 0 0.656302 1.203666 -1.963202 7 6 0 1.308623 -0.177437 -0.472620 8 6 0 -1.529646 -0.110177 0.346786 9 8 0 1.039596 -1.347373 -0.600487 10 8 0 -1.418036 -0.328480 1.527388 11 8 0 2.512600 0.242826 0.041994 12 8 0 -2.226746 -0.940193 -0.499819 13 6 0 -2.662493 -2.215445 0.046642 14 1 0 -1.795029 -2.884516 0.074352 15 1 0 -3.087245 -2.080356 1.046802 16 1 0 -3.411266 -2.547407 -0.679130 17 6 0 3.425678 -0.799967 0.483692 18 1 0 4.337733 -0.237100 0.707454 19 1 0 3.010812 -1.279972 1.376103 20 1 0 3.577378 -1.531497 -0.316422 21 1 0 -1.307035 2.912924 0.926659 22 1 0 1.504239 2.851769 0.185392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527992 0.000000 3 C 2.111477 1.580912 0.000000 4 C 1.341918 2.110497 1.528032 0.000000 5 H 2.234001 1.111107 2.254888 2.874710 0.000000 6 H 2.867718 2.255642 1.112361 2.227260 2.435522 7 C 3.274318 2.640315 1.504658 2.591181 3.430475 8 C 2.564657 1.507351 2.627868 3.240202 2.159766 9 O 4.138810 3.170442 2.449087 3.697761 3.831595 10 O 2.989600 2.459660 3.360140 3.655939 3.274122 11 O 3.803108 3.667456 2.346571 2.776012 4.539303 12 O 3.694302 2.326423 3.382517 4.330876 2.386351 13 C 4.949110 3.690955 4.621447 5.571478 3.837080 14 H 5.317083 4.048417 4.632491 5.705515 4.351754 15 H 5.059708 4.044883 5.119962 5.825929 4.310569 16 H 5.664513 4.323161 5.301267 6.329597 4.200428 17 C 5.142027 4.916606 3.706964 4.190770 5.804209 18 H 5.628706 5.642288 4.339420 4.540905 6.539298 19 H 5.244074 5.015751 4.085707 4.503852 5.986471 20 H 5.759922 5.282773 4.040049 4.829124 6.041255 21 H 1.064412 2.342523 3.174684 2.242400 2.848273 22 H 2.245762 3.173965 2.338964 1.065009 3.898856 6 7 8 9 10 6 H 0.000000 7 C 2.134199 0.000000 8 C 3.441017 2.954949 0.000000 9 O 2.917483 1.207260 3.004827 0.000000 10 O 4.339882 3.384896 1.205793 3.406751 0.000000 11 O 2.896527 1.375140 4.069062 2.260809 4.240600 12 O 3.879380 3.616818 1.375359 3.293163 2.266666 13 C 5.171479 4.493648 2.409477 3.857173 2.702206 14 H 5.184002 4.154528 2.800287 3.294436 2.964247 15 H 5.818854 5.025276 2.607248 4.503514 2.467041 16 H 5.680185 5.285523 3.245471 4.610470 3.710165 17 C 4.203723 2.404995 5.004977 2.677403 4.977265 18 H 4.770864 3.251406 5.879824 3.717677 5.814595 19 H 4.781542 2.744232 4.800383 2.792337 4.532430 20 H 4.327319 2.646720 5.342443 2.560260 5.459034 21 H 3.889416 4.283688 3.086251 5.097939 3.298469 22 H 2.837551 3.106016 4.243069 4.297243 4.522679 11 12 13 14 15 11 O 0.000000 12 O 4.914723 0.000000 13 C 5.729285 1.454222 0.000000 14 H 5.323249 2.072786 1.095864 0.000000 15 H 6.145329 2.105342 1.094981 1.806143 0.000000 16 H 6.587686 2.004589 1.094351 1.814827 1.817131 17 C 1.454726 5.739065 6.265813 5.636372 6.661430 18 H 2.001068 6.711500 7.304360 6.709724 7.657874 19 H 2.084940 5.573738 5.901607 5.231178 6.159168 20 H 2.100104 5.837049 6.287733 5.553928 6.824721 21 H 4.743593 4.210370 5.376975 5.880040 5.302492 22 H 2.800703 5.363650 6.561826 6.618343 6.793350 16 17 18 19 20 16 H 0.000000 17 C 7.151888 0.000000 18 H 8.204091 1.094866 0.000000 19 H 6.861010 1.094950 1.815321 0.000000 20 H 7.071405 1.094684 1.817121 1.802471 0.000000 21 H 6.068077 6.031613 6.467929 6.035411 6.719794 22 H 7.352597 4.137160 4.224020 4.556187 4.874705 21 22 21 H 0.000000 22 H 2.908002 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3615266 0.7270245 0.5543174 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.1717930399 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= -0.000366 0.000269 0.000041 Rot= 1.000000 0.000044 0.000012 0.000038 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206837940158 A.U. after 10 cycles NFock= 9 Conv=0.73D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.06D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.16D-03 Max=1.80D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.85D-04 Max=4.18D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.04D-05 Max=9.04D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.02D-05 Max=2.74D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.16D-06 Max=3.52D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.15D-07 Max=5.31D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.46D-07 Max=9.97D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.82D-08 Max=1.24D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.32D-09 Max=1.79D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030690 -0.000050681 -0.000023714 2 6 0.000021967 -0.000066119 -0.000025576 3 6 0.000030155 -0.000018330 0.000007763 4 6 -0.000026864 -0.000013548 0.000005541 5 1 0.000003561 -0.000007097 -0.000003225 6 1 0.000003671 -0.000001127 0.000001056 7 6 0.000066266 0.000008968 0.000020099 8 6 0.000011371 -0.000084950 -0.000013069 9 8 0.000136926 0.000005030 0.000041541 10 8 0.000162629 -0.000175250 -0.000099991 11 8 0.000073381 0.000076069 0.000008606 12 8 -0.000189757 0.000056280 0.000037104 13 6 -0.000290499 0.000107644 0.000026765 14 1 -0.000040441 0.000008439 0.000005566 15 1 -0.000022913 0.000015832 -0.000004093 16 1 -0.000022665 0.000016113 0.000002316 17 6 0.000097532 0.000100284 0.000012607 18 1 0.000005361 0.000010960 -0.000000363 19 1 0.000010417 0.000008395 0.000001391 20 1 0.000009978 0.000008507 0.000001961 21 1 -0.000004791 -0.000006061 -0.000003978 22 1 -0.000004595 0.000000643 0.000001693 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290499 RMS 0.000065609 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt196 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 15 Maximum DWI gradient std dev = 0.019505979 at pt 143 Point Number: 59 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17346 NET REACTION COORDINATE UP TO THIS POINT = 10.23024 # OF POINTS ALONG THE PATH = 196 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.671140 2.303396 0.327208 2 6 0 -1.026348 1.049871 -0.471138 3 6 0 0.501555 1.024651 -0.876041 4 6 0 0.626632 2.279621 -0.013316 5 1 0 -1.695615 1.226280 -1.340401 6 1 0 0.658574 1.203022 -1.962746 7 6 0 1.311875 -0.176918 -0.471627 8 6 0 -1.528577 -0.113333 0.345456 9 8 0 1.044599 -1.347282 -0.598991 10 8 0 -1.411673 -0.335110 1.524877 11 8 0 2.515314 0.245695 0.042361 12 8 0 -2.234147 -0.938152 -0.499329 13 6 0 -2.677191 -2.210469 0.048026 14 1 0 -1.813664 -2.884459 0.078005 15 1 0 -3.102540 -2.071672 1.047409 16 1 0 -3.426811 -2.539174 -0.678374 17 6 0 3.430461 -0.795128 0.484361 18 1 0 4.341544 -0.230436 0.707481 19 1 0 3.016785 -1.275379 1.377196 20 1 0 3.583244 -1.526848 -0.315370 21 1 0 -1.310283 2.909687 0.924586 22 1 0 1.501932 2.852460 0.186572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528023 0.000000 3 C 2.111448 1.580845 0.000000 4 C 1.341914 2.110504 1.528034 0.000000 5 H 2.233976 1.111151 2.254738 2.874633 0.000000 6 H 2.867552 2.255507 1.112385 2.227187 2.435171 7 C 3.274515 2.640512 1.504639 2.591176 3.430558 8 C 2.564393 1.507350 2.628403 3.240351 2.159764 9 O 4.138727 3.170412 2.449024 3.697586 3.831668 10 O 2.990738 2.459822 3.357648 3.654797 3.275421 11 O 3.803783 3.667936 2.346371 2.776162 4.539328 12 O 3.692396 2.326329 3.388004 4.332935 2.383733 13 C 4.947440 3.691157 4.628643 5.574937 3.834379 14 H 5.318017 4.049739 4.642369 5.712364 4.350171 15 H 5.056838 4.044823 5.126049 5.828002 4.307848 16 H 5.661749 4.322779 5.307729 6.331942 4.196899 17 C 5.142828 4.917331 3.706855 4.190849 5.804523 18 H 5.629557 5.642924 4.339159 4.540981 6.539352 19 H 5.245083 5.016977 4.085780 4.503819 5.987516 20 H 5.760508 5.283189 4.039963 4.829285 6.041254 21 H 1.064403 2.342558 3.174646 2.242383 2.848247 22 H 2.245772 3.173974 2.338971 1.065012 3.898771 6 7 8 9 10 6 H 0.000000 7 C 2.134121 0.000000 8 C 3.441543 2.956322 0.000000 9 O 2.917687 1.207233 3.005969 0.000000 10 O 4.337659 3.380646 1.205772 3.401262 0.000000 11 O 2.895585 1.375154 4.071096 2.260954 4.237501 12 O 3.885106 3.626916 1.375433 3.305676 2.266613 13 C 5.179040 4.507552 2.409514 3.874977 2.701777 14 H 5.194625 4.171555 2.798561 3.315253 2.958753 15 H 5.825001 5.038316 2.608675 4.520413 2.470355 16 H 5.687180 5.298882 3.245955 4.628220 3.711199 17 C 4.202891 2.405098 5.007614 2.677846 4.973987 18 H 4.769610 3.251469 5.882440 3.718072 5.811936 19 H 4.781093 2.744354 4.803661 2.792849 4.529587 20 H 4.326630 2.646855 5.344664 2.560742 5.454901 21 H 3.889189 4.283953 3.085724 5.097896 3.301414 22 H 2.837511 3.105878 4.243249 4.296987 4.521146 11 12 13 14 15 11 O 0.000000 12 O 4.924662 0.000000 13 C 5.744118 1.454193 0.000000 14 H 5.342208 2.073218 1.095829 0.000000 15 H 6.159594 2.105082 1.094967 1.805982 0.000000 16 H 6.601803 2.004440 1.094364 1.814821 1.817151 17 C 1.454706 5.751163 6.284663 5.659618 6.680321 18 H 2.001050 6.722869 7.322436 6.732508 7.675943 19 H 2.084928 5.586354 5.921356 5.254548 6.179724 20 H 2.100084 5.849995 6.308125 5.578930 6.844977 21 H 4.744509 4.205582 5.371480 5.877263 5.295395 22 H 2.800530 5.366329 6.566394 6.627006 6.796270 16 17 18 19 20 16 H 0.000000 17 C 7.170483 0.000000 18 H 8.221813 1.094867 0.000000 19 H 6.880587 1.094954 1.815327 0.000000 20 H 7.092069 1.094681 1.817121 1.802469 0.000000 21 H 6.061292 6.032752 6.469208 6.036816 6.720635 22 H 7.355975 4.136762 4.223623 4.555373 4.874643 21 22 21 H 0.000000 22 H 2.908005 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3653637 0.7245272 0.5533124 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.0781544534 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension IRC Calc on transition state PM6 jjr115.chk" B after Tr= -0.000365 0.000267 0.000045 Rot= 1.000000 0.000045 0.000012 0.000038 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206863934852 A.U. after 10 cycles NFock= 9 Conv=0.79D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.05D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.15D-03 Max=1.81D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.85D-04 Max=4.20D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.04D-05 Max=9.05D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.02D-05 Max=2.74D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.16D-06 Max=3.48D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.14D-07 Max=5.32D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.46D-07 Max=9.96D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.82D-08 Max=1.25D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.31D-09 Max=1.79D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030470 -0.000047125 -0.000024023 2 6 0.000020327 -0.000061981 -0.000025438 3 6 0.000028323 -0.000016070 0.000007700 4 6 -0.000026994 -0.000012218 0.000005938 5 1 0.000003434 -0.000006751 -0.000003114 6 1 0.000003533 -0.000000901 0.000001100 7 6 0.000061406 0.000008819 0.000019007 8 6 0.000010806 -0.000081638 -0.000011302 9 8 0.000126712 0.000005762 0.000037347 10 8 0.000157004 -0.000165872 -0.000101224 11 8 0.000067627 0.000069850 0.000010304 12 8 -0.000177856 0.000056327 0.000038738 13 6 -0.000267886 0.000101966 0.000026773 14 1 -0.000037507 0.000008188 0.000004741 15 1 -0.000020573 0.000014570 -0.000003268 16 1 -0.000021076 0.000015401 0.000002793 17 6 0.000088983 0.000091438 0.000013133 18 1 0.000004879 0.000009946 -0.000000153 19 1 0.000009467 0.000007640 0.000001371 20 1 0.000009100 0.000007790 0.000001906 21 1 -0.000004658 -0.000005728 -0.000004084 22 1 -0.000004581 0.000000589 0.000001756 ------------------------------------------------------------------- Cartesian Forces: Max 0.000267886 RMS 0.000061582 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt197 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 21 Maximum DWI gradient std dev = 0.020702716 at pt 143 Point Number: 60 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17346 NET REACTION COORDINATE UP TO THIS POINT = 10.40371 # OF POINTS ALONG THE PATH = 197 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001448 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.151342 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.05552 -10.40371 2 -0.05550 -10.23024 3 -0.05547 -10.05678 4 -0.05544 -9.88332 5 -0.05541 -9.70986 6 -0.05537 -9.53641 7 -0.05534 -9.36296 8 -0.05530 -9.18951 9 -0.05526 -9.01608 10 -0.05522 -8.84265 11 -0.05517 -8.66924 12 -0.05513 -8.49586 13 -0.05507 -8.32249 14 -0.05502 -8.14916 15 -0.05496 -7.97586 16 -0.05489 -7.80257 17 -0.05482 -7.62928 18 -0.05473 -7.45597 19 -0.05463 -7.28264 20 -0.05452 -7.10928 21 -0.05440 -6.93590 22 -0.05425 -6.76251 23 -0.05409 -6.58912 24 -0.05391 -6.41573 25 -0.05371 -6.24234 26 -0.05349 -6.06897 27 -0.05324 -5.89561 28 -0.05295 -5.72226 29 -0.05263 -5.54892 30 -0.05227 -5.37557 31 -0.05186 -5.20222 32 -0.05140 -5.02887 33 -0.05087 -4.85551 34 -0.05027 -4.68214 35 -0.04959 -4.50877 36 -0.04882 -4.33538 37 -0.04795 -4.16198 38 -0.04698 -3.98858 39 -0.04589 -3.81518 40 -0.04467 -3.64179 41 -0.04332 -3.46843 42 -0.04181 -3.29509 43 -0.04014 -3.12177 44 -0.03826 -2.94844 45 -0.03618 -2.77509 46 -0.03389 -2.60171 47 -0.03139 -2.42831 48 -0.02870 -2.25488 49 -0.02588 -2.08144 50 -0.02295 -1.90800 51 -0.01996 -1.73455 52 -0.01697 -1.56110 53 -0.01404 -1.38764 54 -0.01121 -1.21419 55 -0.00856 -1.04074 56 -0.00615 -0.86728 57 -0.00405 -0.69383 58 -0.00233 -0.52038 59 -0.00105 -0.34693 60 -0.00026 -0.17349 61 0.00000 0.00000 62 -0.00026 0.17350 63 -0.00102 0.34693 64 -0.00223 0.52038 65 -0.00382 0.69384 66 -0.00570 0.86729 67 -0.00780 1.04074 68 -0.01006 1.21419 69 -0.01240 1.38764 70 -0.01478 1.56108 71 -0.01716 1.73453 72 -0.01951 1.90797 73 -0.02182 2.08142 74 -0.02406 2.25486 75 -0.02623 2.42831 76 -0.02831 2.60176 77 -0.03031 2.77521 78 -0.03222 2.94866 79 -0.03405 3.12211 80 -0.03579 3.29556 81 -0.03743 3.46901 82 -0.03900 3.64246 83 -0.04048 3.81591 84 -0.04188 3.98936 85 -0.04321 4.16281 86 -0.04446 4.33626 87 -0.04564 4.50971 88 -0.04676 4.68316 89 -0.04782 4.85661 90 -0.04881 5.03006 91 -0.04975 5.20350 92 -0.05064 5.37695 93 -0.05148 5.55040 94 -0.05228 5.72385 95 -0.05303 5.89730 96 -0.05374 6.07075 97 -0.05442 6.24420 98 -0.05506 6.41765 99 -0.05566 6.59110 100 -0.05624 6.76455 101 -0.05678 6.93800 102 -0.05730 7.11145 103 -0.05779 7.28490 104 -0.05826 7.45835 105 -0.05871 7.63180 106 -0.05913 7.80525 107 -0.05954 7.97870 108 -0.05993 8.15215 109 -0.06030 8.32560 110 -0.06066 8.49905 111 -0.06100 8.67250 112 -0.06132 8.84595 113 -0.06164 9.01940 114 -0.06194 9.19285 115 -0.06223 9.36630 116 -0.06252 9.53975 117 -0.06279 9.71320 118 -0.06305 9.88665 119 -0.06331 10.06011 120 -0.06356 10.23356 121 -0.06380 10.40701 122 -0.06404 10.58047 123 -0.06427 10.75393 124 -0.06449 10.92738 125 -0.06471 11.10084 126 -0.06493 11.27430 127 -0.06514 11.44776 128 -0.06535 11.62122 129 -0.06555 11.79468 130 -0.06575 11.96814 131 -0.06595 12.14160 132 -0.06614 12.31507 133 -0.06633 12.48853 134 -0.06652 12.66199 135 -0.06671 12.83546 136 -0.06689 13.00892 137 -0.06707 13.18239 138 -0.06724 13.35585 139 -0.06741 13.52932 140 -0.06758 13.70279 141 -0.06775 13.87625 142 -0.06792 14.04972 143 -0.06808 14.22318 144 -0.06823 14.39665 145 -0.06839 14.57011 146 -0.06854 14.74358 147 -0.06869 14.91704 148 -0.06883 15.09051 149 -0.06898 15.26397 150 -0.06912 15.43743 151 -0.06925 15.61090 152 -0.06938 15.78436 153 -0.06951 15.95782 154 -0.06964 16.13128 155 -0.06976 16.30475 156 -0.06988 16.47821 157 -0.07000 16.65167 158 -0.07012 16.82513 159 -0.07023 16.99860 160 -0.07034 17.17206 161 -0.07045 17.34552 162 -0.07055 17.51899 163 -0.07066 17.69245 164 -0.07076 17.86592 165 -0.07085 18.03938 166 -0.07095 18.21285 167 -0.07104 18.38631 168 -0.07113 18.55978 169 -0.07122 18.73325 170 -0.07131 18.90671 171 -0.07139 19.08018 172 -0.07147 19.25365 173 -0.07155 19.42712 174 -0.07163 19.60059 175 -0.07171 19.77405 176 -0.07178 19.94752 177 -0.07185 20.12099 178 -0.07192 20.29446 179 -0.07199 20.46793 180 -0.07205 20.64140 181 -0.07212 20.81487 182 -0.07218 20.98834 183 -0.07223 21.16181 184 -0.07229 21.33528 185 -0.07234 21.50874 186 -0.07239 21.68221 187 -0.07244 21.85568 188 -0.07249 22.02915 189 -0.07253 22.20262 190 -0.07258 22.37609 191 -0.07262 22.54955 192 -0.07265 22.72302 193 -0.07269 22.89649 194 -0.07272 23.06995 195 -0.07276 23.24341 196 -0.07278 23.41687 197 -0.07281 23.59033 198 -0.07284 23.76379 -------------------------------------------------------------------------- Total number of points: 197 Total number of gradient calculations: 198 Total number of Hessian calculations: 198 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.671140 2.303396 0.327208 2 6 0 -1.026348 1.049871 -0.471138 3 6 0 0.501555 1.024651 -0.876041 4 6 0 0.626632 2.279621 -0.013316 5 1 0 -1.695615 1.226280 -1.340401 6 1 0 0.658574 1.203022 -1.962746 7 6 0 1.311875 -0.176918 -0.471627 8 6 0 -1.528577 -0.113333 0.345456 9 8 0 1.044599 -1.347282 -0.598991 10 8 0 -1.411673 -0.335110 1.524877 11 8 0 2.515314 0.245695 0.042361 12 8 0 -2.234147 -0.938152 -0.499329 13 6 0 -2.677191 -2.210469 0.048026 14 1 0 -1.813664 -2.884459 0.078005 15 1 0 -3.102540 -2.071672 1.047409 16 1 0 -3.426811 -2.539174 -0.678374 17 6 0 3.430461 -0.795128 0.484361 18 1 0 4.341544 -0.230436 0.707481 19 1 0 3.016785 -1.275379 1.377196 20 1 0 3.583244 -1.526848 -0.315370 21 1 0 -1.310283 2.909687 0.924586 22 1 0 1.501932 2.852460 0.186572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528023 0.000000 3 C 2.111448 1.580845 0.000000 4 C 1.341914 2.110504 1.528034 0.000000 5 H 2.233976 1.111151 2.254738 2.874633 0.000000 6 H 2.867552 2.255507 1.112385 2.227187 2.435171 7 C 3.274515 2.640512 1.504639 2.591176 3.430558 8 C 2.564393 1.507350 2.628403 3.240351 2.159764 9 O 4.138727 3.170412 2.449024 3.697586 3.831668 10 O 2.990738 2.459822 3.357648 3.654797 3.275421 11 O 3.803783 3.667936 2.346371 2.776162 4.539328 12 O 3.692396 2.326329 3.388004 4.332935 2.383733 13 C 4.947440 3.691157 4.628643 5.574937 3.834379 14 H 5.318017 4.049739 4.642369 5.712364 4.350171 15 H 5.056838 4.044823 5.126049 5.828002 4.307848 16 H 5.661749 4.322779 5.307729 6.331942 4.196899 17 C 5.142828 4.917331 3.706855 4.190849 5.804523 18 H 5.629557 5.642924 4.339159 4.540981 6.539352 19 H 5.245083 5.016977 4.085780 4.503819 5.987516 20 H 5.760508 5.283189 4.039963 4.829285 6.041254 21 H 1.064403 2.342558 3.174646 2.242383 2.848247 22 H 2.245772 3.173974 2.338971 1.065012 3.898771 6 7 8 9 10 6 H 0.000000 7 C 2.134121 0.000000 8 C 3.441543 2.956322 0.000000 9 O 2.917687 1.207233 3.005969 0.000000 10 O 4.337659 3.380646 1.205772 3.401262 0.000000 11 O 2.895585 1.375154 4.071096 2.260954 4.237501 12 O 3.885106 3.626916 1.375433 3.305676 2.266613 13 C 5.179040 4.507552 2.409514 3.874977 2.701777 14 H 5.194625 4.171555 2.798561 3.315253 2.958753 15 H 5.825001 5.038316 2.608675 4.520413 2.470355 16 H 5.687180 5.298882 3.245955 4.628220 3.711199 17 C 4.202891 2.405098 5.007614 2.677846 4.973987 18 H 4.769610 3.251469 5.882440 3.718072 5.811936 19 H 4.781093 2.744354 4.803661 2.792849 4.529587 20 H 4.326630 2.646855 5.344664 2.560742 5.454901 21 H 3.889189 4.283953 3.085724 5.097896 3.301414 22 H 2.837511 3.105878 4.243249 4.296987 4.521146 11 12 13 14 15 11 O 0.000000 12 O 4.924662 0.000000 13 C 5.744118 1.454193 0.000000 14 H 5.342208 2.073218 1.095829 0.000000 15 H 6.159594 2.105082 1.094967 1.805982 0.000000 16 H 6.601803 2.004440 1.094364 1.814821 1.817151 17 C 1.454706 5.751163 6.284663 5.659618 6.680321 18 H 2.001050 6.722869 7.322436 6.732508 7.675943 19 H 2.084928 5.586354 5.921356 5.254548 6.179724 20 H 2.100084 5.849995 6.308125 5.578930 6.844977 21 H 4.744509 4.205582 5.371480 5.877263 5.295395 22 H 2.800530 5.366329 6.566394 6.627006 6.796270 16 17 18 19 20 16 H 0.000000 17 C 7.170483 0.000000 18 H 8.221813 1.094867 0.000000 19 H 6.880587 1.094954 1.815327 0.000000 20 H 7.092069 1.094681 1.817121 1.802469 0.000000 21 H 6.061292 6.032752 6.469208 6.036816 6.720635 22 H 7.355975 4.136762 4.223623 4.555373 4.874643 21 22 21 H 0.000000 22 H 2.908005 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3653637 0.7245272 0.5533124 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18991 -1.18164 -1.14715 -1.12625 -1.12089 Alpha occ. eigenvalues -- -0.98252 -0.96901 -0.88950 -0.87731 -0.77799 Alpha occ. eigenvalues -- -0.76809 -0.69247 -0.67138 -0.65036 -0.63353 Alpha occ. eigenvalues -- -0.61859 -0.60844 -0.59677 -0.58219 -0.54401 Alpha occ. eigenvalues -- -0.54081 -0.53036 -0.52115 -0.50873 -0.48645 Alpha occ. eigenvalues -- -0.47924 -0.47231 -0.45632 -0.42137 -0.41919 Alpha occ. eigenvalues -- -0.41377 -0.40335 -0.38738 Alpha virt. eigenvalues -- 0.01075 0.01411 0.02220 0.03831 0.04856 Alpha virt. eigenvalues -- 0.08269 0.09193 0.10488 0.11126 0.12363 Alpha virt. eigenvalues -- 0.12705 0.13742 0.16145 0.16627 0.17869 Alpha virt. eigenvalues -- 0.18550 0.18980 0.19077 0.19140 0.19759 Alpha virt. eigenvalues -- 0.19817 0.20554 0.20962 0.21115 0.21284 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18991 -1.18164 -1.14715 -1.12625 -1.12089 1 1 C 1S 0.09598 0.08327 0.38453 -0.06775 -0.00604 2 1PX 0.02274 0.00913 0.11541 -0.01181 0.00046 3 1PY -0.04334 -0.03666 -0.10366 0.01972 -0.00022 4 1PZ -0.02515 -0.01521 -0.10620 0.02071 -0.00702 5 2 C 1S 0.14965 0.12869 0.37585 -0.09827 0.05429 6 1PX 0.03620 -0.00800 0.13495 -0.01796 -0.02797 7 1PY -0.02295 -0.03173 0.09613 -0.00245 -0.03960 8 1PZ 0.03527 0.06145 0.01889 0.00365 -0.02340 9 3 C 1S 0.17825 0.02962 0.40362 -0.04702 0.02269 10 1PX 0.00348 -0.04581 -0.08098 0.06520 -0.00327 11 1PY -0.05820 0.04764 0.09557 -0.00466 -0.00253 12 1PZ 0.04060 0.01876 0.09297 0.00459 0.00013 13 4 C 1S 0.09268 0.06266 0.39749 -0.04326 0.00373 14 1PX -0.03504 -0.03257 -0.14716 0.03773 0.00236 15 1PY -0.04251 -0.01584 -0.10684 0.00472 -0.00492 16 1PZ -0.01067 -0.00187 -0.03936 0.00272 -0.00532 17 5 H 1S 0.04444 0.03704 0.12636 -0.03914 0.04016 18 6 H 1S 0.06045 0.00424 0.13618 -0.01809 0.01015 19 7 C 1S 0.45085 -0.22535 0.05257 0.06670 0.01255 20 1PX -0.02040 -0.02156 -0.01605 0.27471 0.03901 21 1PY -0.21422 0.15789 0.19473 0.18763 0.04396 22 1PZ -0.00647 0.00301 0.00804 0.11634 0.01640 23 8 C 1S 0.25152 0.42995 -0.03479 -0.01816 0.09916 24 1PX 0.02010 -0.00291 0.05944 0.00694 -0.14681 25 1PY -0.02226 -0.07370 0.12877 -0.00774 -0.13221 26 1PZ 0.09591 0.22446 -0.12445 0.08641 -0.30415 27 9 O 1S 0.54714 -0.33037 -0.20604 -0.30685 -0.06558 28 1PX 0.07075 -0.05224 -0.02576 0.04285 0.00190 29 1PY 0.28219 -0.15493 -0.04315 -0.08382 -0.01676 30 1PZ 0.03547 -0.01918 -0.00772 0.01641 0.00107 31 10 O 1S 0.27987 0.56277 -0.20894 0.10628 -0.32671 32 1PX -0.01168 -0.03518 0.02755 -0.00377 -0.02460 33 1PY 0.02764 0.04588 0.01534 0.00666 -0.06135 34 1PZ -0.15292 -0.28586 0.07323 -0.02453 0.05927 35 11 O 1S 0.21179 -0.13880 0.07206 0.75189 0.12164 36 1PX -0.08875 0.03773 -0.05118 -0.04761 -0.00917 37 1PY -0.10398 0.07199 0.02574 -0.16258 -0.02325 38 1PZ -0.03569 0.01766 -0.01746 -0.01576 -0.00329 39 12 O 1S 0.09948 0.19488 -0.12706 -0.09664 0.75721 40 1PX 0.03268 0.04667 0.00632 -0.01469 0.04847 41 1PY 0.02077 0.02193 0.03931 -0.01153 -0.01952 42 1PZ 0.06238 0.12348 -0.05876 -0.01353 0.16112 43 13 C 1S 0.03332 0.07721 -0.07539 -0.01760 0.23782 44 1PX 0.01415 0.02720 -0.01563 -0.00679 0.05991 45 1PY 0.02565 0.05387 -0.03824 -0.01549 0.15278 46 1PZ 0.00494 0.00815 0.00423 0.00620 -0.04750 47 14 H 1S 0.01469 0.03180 -0.02858 -0.00663 0.08565 48 15 H 1S 0.01924 0.04253 -0.03340 -0.00478 0.08590 49 16 H 1S 0.00670 0.01805 -0.02452 -0.00576 0.08137 50 17 C 1S 0.07878 -0.06015 -0.02012 0.24929 0.03783 51 1PX -0.05589 0.03663 -0.00121 -0.12012 -0.01854 52 1PY 0.01712 -0.01415 0.00399 0.11029 0.01776 53 1PZ -0.02586 0.01769 0.00060 -0.05728 -0.00885 54 18 H 1S 0.01767 -0.01551 -0.00760 0.08616 0.01321 55 19 H 1S 0.03546 -0.02556 -0.00867 0.08997 0.01343 56 20 H 1S 0.04044 -0.02920 -0.01063 0.09047 0.01337 57 21 H 1S 0.02343 0.02455 0.09627 -0.01806 -0.00412 58 22 H 1S 0.02166 0.01357 0.10317 -0.00407 0.00152 6 7 8 9 10 O O O O O Eigenvalues -- -0.98252 -0.96901 -0.88950 -0.87731 -0.77799 1 1 C 1S 0.09507 0.25104 -0.33502 0.01173 -0.20373 2 1PX -0.06260 0.09579 -0.05764 -0.17811 -0.01985 3 1PY -0.04073 0.03207 -0.06919 -0.10197 -0.10289 4 1PZ -0.01137 -0.01966 -0.03182 -0.01647 -0.12861 5 2 C 1S 0.25417 -0.10368 0.07924 0.37280 0.13569 6 1PX -0.11164 0.07658 0.07494 -0.11446 0.11330 7 1PY -0.05251 0.17633 -0.11864 -0.05174 0.07246 8 1PZ 0.04746 0.01315 -0.09577 0.04256 -0.18666 9 3 C 1S -0.21850 -0.09759 0.37518 -0.13785 0.20938 10 1PX -0.15843 -0.06030 0.03024 -0.14209 -0.16717 11 1PY 0.04964 0.15099 -0.13633 -0.07142 0.12047 12 1PZ -0.01117 0.02467 -0.07691 -0.01114 -0.13432 13 4 C 1S -0.08654 0.23070 -0.18951 -0.29970 -0.11014 14 1PX -0.06555 -0.10588 0.11979 -0.04831 0.01241 15 1PY 0.04526 0.04212 -0.11877 -0.01300 -0.10320 16 1PZ 0.03425 0.03356 -0.11278 0.00981 -0.14560 17 5 H 1S 0.12137 -0.06190 0.04114 0.17595 0.11231 18 6 H 1S -0.09512 -0.04722 0.19565 -0.07072 0.16804 19 7 C 1S -0.26068 -0.20323 0.14779 -0.05350 -0.27039 20 1PX -0.01524 -0.01729 -0.16970 0.04357 -0.07639 21 1PY -0.18590 -0.15064 0.14581 -0.04593 -0.05740 22 1PZ 0.01334 0.00327 -0.09695 0.03561 -0.05852 23 8 C 1S 0.23405 -0.23572 0.01575 0.15280 -0.19774 24 1PX -0.00699 0.01112 0.05592 0.09289 0.02485 25 1PY 0.09278 -0.03822 0.02326 0.20362 -0.01528 26 1PZ -0.15695 0.15554 -0.01176 -0.06530 0.05117 27 9 O 1S 0.11607 0.13360 -0.16729 0.02420 0.24166 28 1PX 0.00239 0.00768 -0.04519 0.00082 -0.08161 29 1PY -0.06585 -0.05251 0.06634 -0.02098 -0.15785 30 1PZ 0.00845 0.00621 -0.02914 0.00983 -0.05229 31 10 O 1S -0.12288 0.10003 -0.01002 -0.14369 0.19923 32 1PX 0.00194 -0.00160 0.01764 0.02060 0.02604 33 1PY 0.03782 -0.02263 -0.00086 0.06409 -0.02306 34 1PZ -0.04782 0.05748 -0.00693 -0.04611 0.12805 35 11 O 1S -0.00633 -0.05400 -0.22915 0.12965 0.26237 36 1PX 0.27185 0.21905 0.08790 -0.02284 0.27166 37 1PY -0.12138 -0.08917 -0.05478 0.01452 0.07638 38 1PZ 0.12754 0.10288 0.03351 -0.00778 0.10238 39 12 O 1S -0.00265 -0.01702 -0.09029 -0.26427 0.15384 40 1PX 0.12100 -0.14891 -0.00742 -0.03602 -0.08190 41 1PY 0.24496 -0.28290 -0.04937 -0.08883 -0.10641 42 1PZ -0.00169 -0.00261 -0.00328 0.01290 -0.10906 43 13 C 1S -0.30912 0.38875 0.14031 0.42170 -0.10089 44 1PX 0.00027 -0.00626 -0.01091 -0.04571 0.01642 45 1PY -0.02106 0.01449 -0.03582 -0.11640 0.08310 46 1PZ 0.02706 -0.03086 0.00763 0.03307 -0.08184 47 14 H 1S -0.12858 0.16399 0.07036 0.21008 -0.06933 48 15 H 1S -0.12650 0.16084 0.06646 0.20683 -0.08583 49 16 H 1S -0.14275 0.18311 0.07113 0.21745 -0.03833 50 17 C 1S 0.38009 0.32009 0.40188 -0.17827 -0.15648 51 1PX -0.00125 0.01034 0.08181 -0.04414 -0.06198 52 1PY 0.03768 0.01904 -0.06538 0.04262 0.19555 53 1PZ -0.00190 0.00386 0.03652 -0.01999 -0.03952 54 18 H 1S 0.17734 0.15208 0.20600 -0.09225 -0.05240 55 19 H 1S 0.15905 0.13723 0.19602 -0.09075 -0.12748 56 20 H 1S 0.15659 0.13544 0.19579 -0.09169 -0.13580 57 21 H 1S 0.04754 0.09193 -0.16913 0.02485 -0.16578 58 22 H 1S -0.05105 0.07823 -0.08347 -0.16301 -0.09367 11 12 13 14 15 O O O O O Eigenvalues -- -0.76809 -0.69247 -0.67138 -0.65036 -0.63353 1 1 C 1S -0.26190 0.29090 -0.02840 0.02663 -0.02857 2 1PX 0.22619 -0.14461 0.06094 -0.11070 0.10767 3 1PY 0.02353 0.17178 -0.07119 0.17819 0.04872 4 1PZ -0.02157 0.15419 0.10028 0.12457 -0.03269 5 2 C 1S -0.14015 -0.19811 -0.03510 0.07959 0.06818 6 1PX 0.01141 0.07307 0.10322 -0.30693 -0.00329 7 1PY -0.19658 0.05141 -0.19549 -0.10234 -0.02644 8 1PZ -0.00344 0.04936 0.27935 -0.07978 -0.18899 9 3 C 1S 0.06828 0.15616 -0.03649 -0.02630 -0.09508 10 1PX 0.05448 0.08786 0.02691 0.17672 -0.12212 11 1PY 0.15249 -0.17698 -0.18054 -0.08932 -0.12500 12 1PZ 0.01885 -0.16476 0.25362 -0.19748 0.09545 13 4 C 1S 0.33963 -0.19232 0.03469 0.15069 0.06579 14 1PX 0.19730 -0.17221 0.04536 0.27199 -0.01442 15 1PY 0.03378 0.00389 -0.03607 0.25196 0.10622 16 1PZ -0.03206 0.03550 0.11702 0.07452 0.08570 17 5 H 1S -0.08626 -0.13508 -0.21125 0.19328 0.12741 18 6 H 1S 0.04112 0.16006 -0.18987 0.12479 -0.13070 19 7 C 1S -0.16695 0.01504 0.04715 0.02762 0.12334 20 1PX -0.04319 -0.21603 -0.26894 -0.01900 -0.20211 21 1PY -0.02371 0.08572 0.06703 0.04610 -0.12259 22 1PZ -0.00785 -0.19658 0.04662 -0.21566 0.08630 23 8 C 1S 0.24320 0.04168 0.07828 -0.00668 -0.11704 24 1PX -0.02624 -0.07698 0.26103 -0.03289 -0.01059 25 1PY -0.07437 -0.16932 0.19648 0.23621 -0.13262 26 1PZ -0.08136 0.01424 0.03274 -0.04863 -0.15072 27 9 O 1S 0.17623 0.00567 -0.02989 0.00093 -0.29813 28 1PX -0.05657 -0.15087 -0.19906 -0.00959 -0.07246 29 1PY -0.11421 0.04946 0.08512 0.03637 0.35965 30 1PZ -0.01592 -0.13605 0.04446 -0.18064 0.12864 31 10 O 1S -0.21174 -0.10957 -0.11123 0.14193 0.25924 32 1PX -0.03374 -0.06133 0.18667 -0.01600 0.03458 33 1PY -0.03195 -0.08671 0.17075 0.14726 -0.18728 34 1PZ -0.16798 -0.09689 -0.10193 0.15097 0.26353 35 11 O 1S 0.12578 0.14166 0.09782 0.04877 -0.01238 36 1PX 0.14354 0.28393 0.14921 0.13440 0.13698 37 1PY 0.07249 0.10167 0.11136 0.09932 -0.13466 38 1PZ 0.06956 0.05024 0.19025 -0.11810 0.24196 39 12 O 1S -0.24001 -0.10628 0.12095 0.09071 -0.00940 40 1PX 0.16056 0.10779 -0.07756 -0.14302 0.17149 41 1PY 0.16727 0.08503 -0.24115 0.06880 0.16006 42 1PZ 0.16477 0.17366 -0.19138 -0.20321 -0.03234 43 13 C 1S 0.13475 0.00801 -0.03871 0.03442 0.04203 44 1PX -0.01236 0.02912 0.02897 -0.11978 0.02128 45 1PY -0.13413 -0.02896 0.07980 -0.04884 -0.14997 46 1PZ 0.13609 0.12001 -0.21134 -0.10045 0.10679 47 14 H 1S 0.10756 0.03023 -0.03857 -0.02312 0.09315 48 15 H 1S 0.12641 0.06138 -0.14347 -0.01382 0.07051 49 16 H 1S 0.04182 -0.05149 0.03970 0.12234 -0.00279 50 17 C 1S -0.05878 -0.03027 -0.00997 0.00999 -0.05059 51 1PX -0.01657 0.03026 0.01541 0.09795 -0.13538 52 1PY 0.09787 0.19683 0.16228 0.05957 0.18722 53 1PZ -0.00801 -0.02586 0.07095 -0.06402 0.05748 54 18 H 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0.00000 0.00000 0.00000 51 52 53 54 55 51 1PX 0.97390 52 1PY 0.00000 0.98048 53 1PZ 0.00000 0.00000 1.11728 54 18 H 1S 0.00000 0.00000 0.00000 0.84262 55 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.84839 56 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 56 20 H 1S 0.84939 57 21 H 1S 0.00000 0.82897 58 22 H 1S 0.00000 0.00000 0.82712 Gross orbital populations: 1 1 1 C 1S 1.12456 2 1PX 1.01354 3 1PY 0.98798 4 1PZ 1.00926 5 2 C 1S 1.11626 6 1PX 1.00785 7 1PY 1.00359 8 1PZ 1.08433 9 3 C 1S 1.11444 10 1PX 0.97431 11 1PY 1.00972 12 1PZ 1.11276 13 4 C 1S 1.12434 14 1PX 1.03195 15 1PY 0.97945 16 1PZ 0.98148 17 5 H 1S 0.81307 18 6 H 1S 0.81492 19 7 C 1S 1.09730 20 1PX 0.76681 21 1PY 0.83361 22 1PZ 0.68580 23 8 C 1S 1.09512 24 1PX 0.70337 25 1PY 0.78703 26 1PZ 0.79337 27 9 O 1S 1.85113 28 1PX 1.75695 29 1PY 1.32356 30 1PZ 1.56866 31 10 O 1S 1.85044 32 1PX 1.60381 33 1PY 1.73642 34 1PZ 1.30153 35 11 O 1S 1.84952 36 1PX 1.36864 37 1PY 1.46955 38 1PZ 1.73545 39 12 O 1S 1.84918 40 1PX 1.68342 41 1PY 1.36912 42 1PZ 1.52669 43 13 C 1S 1.10606 44 1PX 1.11414 45 1PY 0.84207 46 1PZ 1.11480 47 14 H 1S 0.84555 48 15 H 1S 0.84793 49 16 H 1S 0.84531 50 17 C 1S 1.10572 51 1PX 0.97390 52 1PY 0.98048 53 1PZ 1.11728 54 18 H 1S 0.84262 55 19 H 1S 0.84839 56 20 H 1S 0.84939 57 21 H 1S 0.82897 58 22 H 1S 0.82712 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.135343 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.212027 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.211229 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.117218 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.813068 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.814919 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 3.383516 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 3.378891 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.500303 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.492198 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.423154 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.428418 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.177069 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.845549 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.847931 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.845306 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.177379 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.842618 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 19 H 0.848391 0.000000 0.000000 0.000000 20 H 0.000000 0.849388 0.000000 0.000000 21 H 0.000000 0.000000 0.828969 0.000000 22 H 0.000000 0.000000 0.000000 0.827116 Mulliken charges: 1 1 C -0.135343 2 C -0.212027 3 C -0.211229 4 C -0.117218 5 H 0.186932 6 H 0.185081 7 C 0.616484 8 C 0.621109 9 O -0.500303 10 O -0.492198 11 O -0.423154 12 O -0.428418 13 C -0.177069 14 H 0.154451 15 H 0.152069 16 H 0.154694 17 C -0.177379 18 H 0.157382 19 H 0.151609 20 H 0.150612 21 H 0.171031 22 H 0.172884 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.035688 2 C -0.025095 3 C -0.026148 4 C 0.055666 7 C 0.616484 8 C 0.621109 9 O -0.500303 10 O -0.492198 11 O -0.423154 12 O -0.428418 13 C 0.284145 17 C 0.282224 APT charges: 1 1 C -0.135343 2 C -0.212027 3 C -0.211229 4 C -0.117218 5 H 0.186932 6 H 0.185081 7 C 0.616484 8 C 0.621109 9 O -0.500303 10 O -0.492198 11 O -0.423154 12 O -0.428418 13 C -0.177069 14 H 0.154451 15 H 0.152069 16 H 0.154694 17 C -0.177379 18 H 0.157382 19 H 0.151609 20 H 0.150612 21 H 0.171031 22 H 0.172884 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.035688 2 C -0.025095 3 C -0.026148 4 C 0.055666 7 C 0.616484 8 C 0.621109 9 O -0.500303 10 O -0.492198 11 O -0.423154 12 O -0.428418 13 C 0.284145 17 C 0.282224 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7120 Y= 1.2104 Z= -1.3589 Tot= 1.9542 N-N= 4.280781544534D+02 E-N=-7.715524634113D+02 KE=-3.968073069280D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.189914 -1.003218 2 O -1.181641 -0.981858 3 O -1.147152 -1.101821 4 O -1.126253 -0.924740 5 O -1.120892 -0.920828 6 O -0.982517 -0.923198 7 O -0.969013 -0.913131 8 O -0.889502 -0.873643 9 O -0.877311 -0.865191 10 O -0.777993 -0.706456 11 O -0.768086 -0.717203 12 O -0.692469 -0.641174 13 O -0.671381 -0.582262 14 O -0.650364 -0.597964 15 O -0.633529 -0.517953 16 O -0.618590 -0.493999 17 O -0.608445 -0.509365 18 O -0.596767 -0.528470 19 O -0.582188 -0.513502 20 O -0.544008 -0.494059 21 O -0.540808 -0.494498 22 O -0.530355 -0.466862 23 O -0.521152 -0.464046 24 O -0.508725 -0.447351 25 O -0.486447 -0.409357 26 O -0.479242 -0.411883 27 O -0.472314 -0.400078 28 O -0.456318 -0.430105 29 O -0.421366 -0.294407 30 O -0.419190 -0.295989 31 O -0.413765 -0.283768 32 O -0.403346 -0.268150 33 O -0.387377 -0.363836 34 V 0.010753 -0.286130 35 V 0.014110 -0.226202 36 V 0.022196 -0.212732 37 V 0.038305 -0.204000 38 V 0.048565 -0.201845 39 V 0.082689 -0.222641 40 V 0.091935 -0.218879 41 V 0.104882 -0.185246 42 V 0.111258 -0.183603 43 V 0.123626 -0.145324 44 V 0.127054 -0.128310 45 V 0.137417 -0.157609 46 V 0.161451 -0.127852 47 V 0.166275 -0.082061 48 V 0.178686 -0.244547 49 V 0.185502 -0.242242 50 V 0.189801 -0.249475 51 V 0.190767 -0.226382 52 V 0.191399 -0.227908 53 V 0.197595 -0.247853 54 V 0.198168 -0.232355 55 V 0.205536 -0.269074 56 V 0.209623 -0.248964 57 V 0.211151 -0.229383 58 V 0.212841 -0.269506 Total kinetic energy from orbitals=-3.968073069280D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 61.497 10.438 57.844 6.346 4.696 49.072 This type of calculation cannot be archived. NOTHING PUZZLES ME MORE THAN TIME AND SPACE; AND YET NOTHING TROUBLES ME LESS -- CHARLES LAMB (1810) Job cpu time: 0 days 0 hours 9 minutes 33.0 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 23 15:07:57 2018.